Adsorbent Library¶

Skarstrom ships a curated library of 22 materials (34 entries: 32 sourced, 2 legacy) in data/adsorbents/. Every material has one recommended entry, chosen for the quality of its experimental data; that is the entry you get when you add the material by its id. A material has a second entry only as a variant: a different product, form or data range, named in the entry's label. Every sourced entry cites the publication (DOI and table/figure) its parameters were transcribed from, and every property records its provenance:

source — transcribed from the cited table or figure;
derived — computed from cited values (the formula is given);
repo deck/test — the value used by the repository's validation deck or test for that paper, but not stated in the paper itself;
engine default — not given by the source; the engine default is kept;
not stated — the source does not state the quantity (no value).

A quantity the source does not state is never filled in silently: its reference says Not stated in source (checked: …) and names what was checked. Fields that could not be checked against the source at all are listed per entry as unverified.

Legacy entries predate the curated library; their origin has not been verified and they are labelled source unknown.

Each isotherm also records the quality of its data, best first:

measured, data tabulated — measured by the cited authors, and their tabulated data are stored with the entry;
measured, fit only — measured by the cited authors, who publish the fit but no table of the data;
fitted to other authors' data — the cited paper fitted data measured by another group (cited there);
copied from an earlier paper — the cited paper took the parameters from earlier work;
not yet checked — the source has not yet been read for this; the note says what is left.

The recommended entry is the one with the best data quality, then the best coverage of the material's usual components, then the widest range. A legacy entry is never recommended while a sourced one exists.

Completeness: 31 of 34 entries carry every required field (DOI, isotherm fit range, heat of adsorption, particle density, heat capacity, particle size, example decks) as a sourced value or an explicit not stated in source note; the others are listed as incomplete below. Tabulated source data: 7 entries include equilibrium points tabulated in their source (tables, SI files or datasets — never digitised from plots), stored with the entry in library.json.

Using the library¶

Each entry is a catalogue record in library.json plus one serialised adsorbent, <key>.json. The Python package ships the library:

import skarstrom
lib = skarstrom.adsorbent_library()               # the catalogue as a dict
list(lib["materials"])                             # material ids
path = skarstrom.adsorbent_path("zeolite-13x")      # the recommended 13X entry
path = skarstrom.adsorbent_path("zeolite_13x_streb2021")  # one variant, by its key
sim.add_library_adsorbent("zeolite-13x")           # add the recommended entry to a deck

In C++, adsim/objects/adsorbent_library.h reads the catalogue (AdsorbentLibrary::Resolve turns a material id, an entry key or the alias of a removed entry into an entry), LoadAdsorbentFromJSON loads an entry's file, and AddLibraryAdsorbent (adsim/objects/deck_edit.h) adds an entry, or a material's recommended entry, to a deck with default physics for any component the entry does not cover. The library is curated: see CONTRIBUTING.md for the data-integrity rules a new entry must meet (every parameter cited).

Before you run

Check the heat of adsorption (some sources report only site energies, so the value is left at 0) and the heat-of-adsorption convention of your deck (isosteric vs internal energy) against the source. Fit ranges are listed per component; outside them the isotherm is an extrapolation.

Material	Id	Family	Recommended entry	Components	Source	Other variants
Zeolite 13X	`zeolite-13x`	zeolite	Zeochem Z10-02, CO2/N2 to 1 bar	CarbonDioxide, Nitrogen	10.1016/j.seppur.2019.05.039	CO2/CH4 to 8 bar, refit, CO2/CH4/H2 to 30 bar
Zeolite 5A	`zeolite-5a`	zeolite	binderless beads (Zeochem), N2	Nitrogen	10.1016/j.cej.2024.155929	N2/O2 for air separation, compiled, CO2/CH4 to 8 bar, refit
LiX zeolite	`lix`	zeolite	CO2/CH4 to 8 bar, refit	CarbonDioxide, Methane	10.1016/j.seppur.2026.138821	N2/O2 for air separation, compiled
LiLSX zeolite	`lilsx`	zeolite	LiLSX zeolite	Nitrogen, Oxygen	10.1038/s41598-021-93796-3	—
Zeolite NaY	`zeolite-nay`	zeolite	NIST RM8850 powder	CarbonDioxide, Nitrogen, Hydrogen	10.1021/acs.jced.3c00504	CO2/CH4, data set F, refit, CO2/CH4, data set W, refit
Zeolite H-Y	`zeolite-h-y`	zeolite	Zeolite H-Y	CarbonDioxide, Hydrogen	10.1021/acs.jced.3c00504	—
Zeolite NaTMA-Y	`zeolite-natma-y`	zeolite	Zeolite NaTMA-Y	CarbonDioxide, Nitrogen, Hydrogen	10.1021/acs.jced.3c00504	—
Activated carbon	`activated-carbon`	carbon	Chemviron AP3-60	CarbonDioxide, Hydrogen	10.1007/s10450-011-9382-y, 10.1007/s10450-012-9389-z	CO2/N2 to 1 bar, CO2/CH4 to 8 bar, refit, CO2, 293-313 K
Silica gel	`silica-gel`	silica	Silica gel	CarbonDioxide, Methane	10.1007/s10450-026-00702-2, 10.1016/j.jcou.2018.08.001	—
Carbon molecular sieve	`carbon-molecular-sieve`	carbon	CMS-3KT (Gongyi Tenglong)	Methane, Oxygen, Nitrogen	10.1021/acsomega.0c06148	CMS-3K, source unknown
Mg-MOF-74	`mg-mof-74`	MOF	Mg-MOF-74	CarbonDioxide, Nitrogen	10.1021/acs.iecr.4c01345	—
CPO-27-Ni (Ni-MOF-74)	`cpo-27-ni`	MOF	CPO-27-Ni (Ni-MOF-74)	CarbonDioxide, Nitrogen	10.1007/s10450-019-00162-x	—
CALF-20	`calf-20`	MOF	structured, phase inversion	CarbonDioxide, Nitrogen	10.1016/j.cej.2022.139550	powder
ZIF-8	`zif-8`	MOF	ZIF-8	CarbonDioxide, Methane	10.1016/j.seppur.2026.138821	—
ZIF-71	`zif-71`	MOF	ZIF-71	CarbonDioxide, Methane	10.1016/j.seppur.2026.138821	—
MIL-160(Al)	`mil-160-al`	MOF	MIL-160(Al)	CarbonDioxide, Methane	10.1016/j.seppur.2026.138821	—
MOF-508b	`mof-508b`	MOF	MOF-508b	CarbonDioxide, Methane	source unknown (legacy)	—
TIFSIX-3-Ni	`tifsix-3-ni`	MOF	TIFSIX-3-Ni	CarbonDioxide, Nitrogen	10.1021/acs.energyfuels.4c01368	—
Lewatit VP OC 1065	`lewatit-vp-oc-1065`	amine	Lewatit VP OC 1065	CarbonDioxide, Nitrogen	10.1021/acs.jced.3c00401	—
Purolite A110	`purolite-a110`	amine	Purolite A110	CarbonDioxide, Nitrogen	10.1021/acs.jced.3c00401	—
APDES-NFC	`apdes-nfc`	amine	APDES-NFC	CarbonDioxide	10.1007/s10450-020-00249-w, 10.1007/s10450-021-00351-7	—
Triamine-grafted alumina	`triamine-alumina`	amine	Triamine-grafted alumina	CarbonDioxide	10.1021/acs.iecr.4c04581	—

Zeolite 13X¶

Material id: zeolite-13x · Family: zeolite · Recommended: Zeolite 13X (Zeochem Z10-02, CO2/N2 to 1 bar). Measured by the authors on a named commercial grade (CO2 and N2, 298-348 K, 0-1 bar); the engine's Perez 2019 paper tests check it against VSA experiments. The CO2/CH4/H2 variant has a CO2 fit copied from an earlier paper; the CO2/CH4 variant is a refit of another group's data.

Zeolite 13X (Zeochem Z10-02, CO2/N2 to 1 bar)¶

Recommended · Material: Zeolite 13X (Zeochem Z10-02) · Applications: post-combustion CO2 capture · Library key: zeolite_13x_perez2019 · File: zeolite_13x_perez2019.json

Sources

Estupiñan Perez, L., Sarkar, P., Rajendran, A. (2019). Experimental validation of multi-objective optimization techniques for design of vacuum swing adsorption processes. Separation and Purification Technology 224, 553-563. doi:10.1016/j.seppur.2019.05.039 — Table 2 (DSL isotherm), Sect. 4.1 and Fig. 2c (DSL used to predict the competitive CO2/N2 loadings), Table 1 (dH, Cp, voidage, particle radius), Section 2 (162 g per 0.30 m x 3.2 cm column)

Component	Isotherm	Parameters	T range of fit	P range of fit	Data quality	Ref.
CarbonDioxide	Extended Dual Site Langmuir (Concentration)	m1 = 2.768; b1 = 3.934e-7; q1 = 40980; m2 = 2.758; b2 = 1.256e-7; q2 = 34190	298.15–348.15 K	0–1 bar	measured, fit only	Table 2
Nitrogen	Extended Dual Site Langmuir (Concentration)	m1 = 2.768; b1 = 3.134e-6; q1 = 15710; m2 = 2.758; b2 = 3.134e-6; q2 = 15720	298.15–348.15 K	0–1 bar	measured, fit only	Table 2

Fit ranges. CarbonDioxide: Volumetric isotherms at 25, 50 and 75 C, 0-100 kPa (Section 3.1). Nitrogen: Volumetric isotherms at 25, 50 and 75 C, 0-100 kPa (Section 3.1).

Quantity	Value	Provenance	Reference
Heat of adsorption, CarbonDioxide	30.85 kJ/mol	source	Table 1 (measured, Clausius-Clapeyron average)
Heat of adsorption, Nitrogen	15.93 kJ/mol	source	Table 1 (measured, Clausius-Clapeyron average)
Particle density	1138.03 kg/m3	derived	m_ads / V_column / (1 - eps) with 0.162 kg, L = 0.3 m, D = 0.032 m, eps = 0.41 (Section 2, Table 1)
Heat capacity	900 J/(kg K)	source	Table 1
Particle voidage	0.35	source	Table 1 (assumed by the authors)
Particle diameter	0.0015 m	source	Table 1, particle radius 7.5e-4 m
Thermal conductivity	0.63 W/(m K)	repo deck/test	Not in source; value used by the Perez2019 decks

No tabulated source data (the source gives its equilibrium data only as plots, which are not digitised).

Used by example decks: Perez2019_A.json, Perez2019_B.json, Perez2019_C1.json, Perez2019_D1.json, Perez2019_E.json, Perez2019_F.json

Extended (competitive) concentration-form dual-site Langmuir: Sect. 4.1 uses the DSL to predict the competitive CO2/N2 loadings (Fig. 2c), as do the Perez2019 decks; site energies -dU_b, -dU_d from Table 2.
Includes the decks' macropore-controlled LDF model (tortuosity 3, particle voidage 0.35, Table 1).

Zeolite 13X (CO2/CH4 to 8 bar, refit)¶

Variant · Material: Zeolite 13X · Applications: biogas upgrading · Library key: zeolite_13x_ferre2026 · File: zeolite_13x_ferre2026.json

Sources

Ferré, A., Wedler, C., Ward, A., Burger, J., Pini, R., Petit, C. (2026). Co-production of high-purity carbon dioxide and methane via a single-bed pressure-vacuum swing adsorption process. Separation and Purification Technology 406, 138821. doi:10.1016/j.seppur.2026.138821 — SI Tables S1, S2 (DSL), S3 (density, T range); Table 2 (Cp,s, eps_p, r_p); data of Gholipour et al. (ref 33)

Component	Isotherm	Parameters	T range of fit	P range of fit	Data quality	Ref.
CarbonDioxide	Extended Dual Site Langmuir (Concentration)	m1 = 2.82; b1 = 1.14e-5; q1 = 18494; m2 = 2.84; b2 = 4.97e-8; q2 = 42073	283–323 K	not stated	fitted to other authors' data	SI Table S1
Methane	Extended Dual Site Langmuir (Concentration)	m1 = 4.49; b1 = 9.15e-5; q1 = 7528; m2 = 1.31; b2 = 9.07e-6; q2 = 15506	283–323 K	not stated	fitted to other authors' data	SI Table S2

Fit ranges. CarbonDioxide: P range: Not stated in source (checked: Ferré 2026 SI Table S3 and Section 2, PR #137 curation; the material selection required data up to at least 8 bar) CarbonDioxide: Fitted at 283, 303, 323 K (SI Table S3); data up to at least 8 bar (Section 2). Methane: P range: Not stated in source (checked: Ferré 2026 SI Table S3 and Section 2, PR #137 curation; the material selection required data up to at least 8 bar) Methane: Fitted at 283, 303, 323 K (SI Table S3); data up to at least 8 bar (Section 2).

Quantity	Value	Provenance	Reference
Heat of adsorption, CarbonDioxide	20.012 kJ/mol	repo deck/test	Not stated in source as a single value (checked: Ferré 2026 SI Tables S1-S2, site energies only; PR #137 curation). Value from ferre_2026.cpp (DSL isosteric heat at the feed loading)
Heat of adsorption, Methane	10.255 kJ/mol	repo deck/test	Not stated in source as a single value (checked: Ferré 2026 SI Tables S1-S2, site energies only; PR #137 curation). Value from ferre_2026.cpp
Particle density	1130 kg/m3	source	SI Table S3 (1.130 g/cm3 is also the SI's stated default for materials without a reported density)
Heat capacity	1070 J/(kg K)	source	Table 2
Particle voidage	0.35	source	Table 2
Particle diameter	0.0015 m	source	Table 2, particle radius 7.5e-4 m
Thermal conductivity	0.5 W/(m K)	repo deck/test	Not in source; value used by ferre_2026.cpp

No tabulated source data (the source gives its equilibrium data only as plots, which are not digitised).

Used by example decks: none. No bundled example deck uses this entry.

Extended concentration-form DSL (Eq. 5). Constant LDF 46.7 1/s from Table 2 (as in ferre_2026.cpp, test Zeolite13X).

Zeolite 13X (CO2/CH4/H2 to 30 bar)¶

Variant · Material: Zeolite 13X · Applications: hydrogen purification, pre-combustion CO2 capture, biogas upgrading · Library key: zeolite_13x_streb2021 · File: zeolite_13x_streb2021.json

Sources

Streb, A., Mazzotti, M. (2021). Adsorption for efficient low carbon hydrogen production: part 1 - adsorption equilibrium and breakthrough studies for H2/CO2/CH4 on zeolite 13X. Adsorption 27, 541-558. doi:10.1007/s10450-021-00306-y — Table 3 (Sips isotherms), Table 1 (particle diameter, densities, Cs), Fig. 4 (isosteric heats)

Component	Isotherm	Parameters	T range of fit	P range of fit	Data quality	Ref.
CarbonDioxide	Extended Sips 2	A1 = 7.268; A2 = -0.6168; B1 = 1.129e-9; B2 = 28389; C1 = 0.425; C2 = 0.7238; T_ref = 298	not stated	not stated	copied from an earlier paper	Table 3
Methane	Extended Sips 2	A1 = 4.473; A2 = -0.6569; B1 = 3.605e-9; B2 = 15561; C1 = 1.073; C2 = 0; T_ref = 298	298.15–338.15 K	0–30 bar	measured, fit only	Table 3
Hydrogen	Extended Sips 2	A1 = 5.013; A2 = 0; B1 = 1.034e-9; B2 = 9453; C1 = 1.006; C2 = 0; T_ref = 298	298.15–338.15 K	0–30 bar	measured, fit only	Table 3

Fit ranges. CarbonDioxide: T range: Not stated in source (checked: Streb & Mazzotti 2021 Table 3 and Section 2.1; the CO2 parameters are taken from their ref 14, Hefti et al. 2015) CarbonDioxide: P range: Not stated in source (checked: Streb & Mazzotti 2021 Table 3 and Section 2.1; the CO2 parameters are taken from their ref 14, Hefti et al. 2015) CarbonDioxide: The CO2 parameters are those of the paper's ref 14 (Hefti et al. 2015). Methane: Measured at 25, 45, 65 C up to 30 bar (Section 2.1). Hydrogen: Measured at 25, 45, 65 C up to 30 bar (Section 2.1). Not part of the repo decks; transcribed from Table 3 for this entry.

Quantity	Value	Provenance	Reference
Heat of adsorption, CarbonDioxide	36.3 kJ/mol	repo deck/test	Not stated in source as a single value (checked: Streb & Mazzotti 2021 Fig. 4, isosteric heat shown graphically only); 36.3 kJ/mol is the value used by the streb_2021 decks
Heat of adsorption, Methane	18.8 kJ/mol	repo deck/test	Not stated in source as a single value (checked: Streb & Mazzotti 2021 Fig. 4, isosteric heat shown graphically only); 18.8 kJ/mol is the value used by the streb_2021 decks
Heat of adsorption, Hydrogen	not set (0)	not stated	Not stated in source as a single value (checked: Streb & Mazzotti 2021 Fig. 4, graphical only). Left unset (0).
Particle density	1085 kg/m3	source	Table 1
Skeletal density	2359 kg/m3	source	Table 1
Heat capacity	1100 J/(kg K)	source	Table 1
Particle voidage	0.540059	derived	1 - rho_p / rho_s = 1 - 1085/2359 (Table 1)
Particle diameter	0.0018 m	source	Table 1
Thermal conductivity	0.15 W/(m K)	repo deck/test	Not in source; value used by the streb_2021 decks

No tabulated source data (the source gives its equilibrium data only as plots, which are not digitised).

Used by example decks: Streb2021_A1.json, Streb2021_A3.json

Extended Sips with temperature-dependent capacity, affinity and exponent (engine kind 'Extended Sips 2'); B1 converted from 1e-4 1/bar to 1/Pa, T_ref = 298 K as in the repo decks (paper: 25 C).
Includes the decks' fitted LDF constants (Table 4: CO2 0.06 1/s, CH4 0.2 1/s); H2 uses the engine default.

Zeolite 5A¶

Material id: zeolite-5a · Family: zeolite · Recommended: Zeolite 5A (binderless beads (Zeochem), N2). The only 5A entry measured by its authors (N2, 298-338 K, 0.01-20 bar). For O2 or CO2/CH4 use a variant: the N2/O2 parameters are copied from earlier papers and the CO2/CH4 parameters are a refit of another group's data.

Zeolite 5A (binderless beads (Zeochem), N2)¶

Recommended · Material: Binderless zeolite 5A (Zeochem) · Applications: helium purification · Library key: zeolite_5a_vysyaraju2024 · File: zeolite_5a_vysyaraju2024.json

Sources

Vysyaraju, R., Sawada, J.A., Estupiñan Perez, L., Rajendran, A. (2024). Simulation and experimental demonstration of helium purification from He/N2 mixtures by pressure swing adsorption. Chemical Engineering Journal 499, 155929. doi:10.1016/j.cej.2024.155929 — Table 2 (DSL), Table 1 (density, voidage, Cp, particle radius), Section 2.1 (isotherm ranges), Fig. 3c (isosteric heat)

Component	Isotherm	Parameters	T range of fit	P range of fit	Data quality	Ref.
Nitrogen	Dual Site Langmuir (Concentration)	m1 = 3.072; b1 = 1.576e-6; q1 = 18090; m2 = 0.646; b2 = 9.195e-6; q2 = 19360	298–338 K	0.01–20 bar	measured, fit only	Table 2

Fit ranges. Nitrogen: HPVA-100: 0.05-20 bar at 298, 308, 318 K; ASAP-2020C: 0.01-1.2 bar at 308-338 K; both sets fitted together (Section 2.1).

Quantity	Value	Provenance	Reference
Heat of adsorption, Nitrogen	18.7 kJ/mol	repo deck/test	Not stated in source as a single value (checked: Vysyaraju 2024 Fig. 3c, isosteric heat vs loading shown graphically; PR #137 curation); 18.7 kJ/mol is the value used by the Vysyaraju2024 deck
Particle density	1183.6 kg/m3	source	Table 1 (measured)
Heat capacity	960 J/(kg K)	source	Table 1 (fitted)
Particle voidage	0.33	source	Table 1 (assumed)
Particle diameter	0.00206 m	source	Table 1, average particle radius 1.03e-3 m (spheres of 1.6-2 mm, Section 2.1)
Thermal conductivity	0.15 W/(m K)	repo deck/test	Not in source; value used by the Vysyaraju2024 deck

No tabulated source data (the source gives its equilibrium data only as plots, which are not digitised).

Used by example decks: Vysyaraju2024_PSA_exp1.json

Concentration-form DSL; helium is treated as non-adsorbing by the source (use the Inert kind).
Includes the deck's constant LDF 104.98 1/s = 15 eps_p D_m / (tau r_p^2) with Table 1 values.

Zeolite 5A (N2/O2 for air separation, compiled)¶

Variant · Material: Zeolite 5A · Applications: air separation / O2 · Library key: zeolite_5a_arora2021 · File: zeolite_5a_arora2021.json

Sources

Arora, A., Hasan, M.M.F. (2021). Flexible oxygen concentrators for medical applications. Scientific Reports 11, 14317. doi:10.1038/s41598-021-93796-3 — Table 2 (isotherm, dH, LDF, particle properties); SI model-input table (particle diameter)

Component	Isotherm	Parameters	T range of fit	P range of fit	Data quality	Ref.
Nitrogen	Dual Site Langmuir	m1 = 1.5; b1 = 1e-10; q1 = 26140.8; m2 = 1.5; b2 = 1e-10; q2 = 23284.3	not stated	not stated	copied from an earlier paper	Table 2
Oxygen	Dual Site Langmuir	m1 = 1.5; b1 = 1e-10; q1 = 22312.1; m2 = 1.5; b2 = 1e-10; q2 = 22312.1	not stated	not stated	copied from an earlier paper	Table 2

Fit ranges. Nitrogen: T range: Not stated in source (checked: Arora & Hasan 2021 Table 2 and Methods; the parameters are compiled from their refs 26 and 28) Nitrogen: P range: Not stated in source (checked: Arora & Hasan 2021 Table 2 and Methods; the parameters are compiled from their refs 26 and 28) Nitrogen: Arora & Hasan compile the parameters from their refs 26 and 28. Oxygen: T range: Not stated in source (checked: Arora & Hasan 2021 Table 2 and Methods; the parameters are compiled from their refs 26 and 28) Oxygen: P range: Not stated in source (checked: Arora & Hasan 2021 Table 2 and Methods; the parameters are compiled from their refs 26 and 28) Oxygen: Arora & Hasan compile the parameters from their refs 26 and 28.

Quantity	Value	Provenance	Reference
Heat of adsorption, Nitrogen	22.8865 kJ/mol	source	Table 2, -dH
Heat of adsorption, Oxygen	13.2214 kJ/mol	source	Table 2, -dH
Particle density	1160 kg/m3	source	Table 2
Heat capacity	1338.9 J/(kg K)	source	Table 2
Particle voidage	0.65	source	Table 2, particle porosity
Particle diameter	0.035 m	source	SI model-input table (value as printed)
Thermal conductivity	0.15 W/(m K)	repo deck/test	Not in source; value set by core/test/unit/test_adsorbents.cpp

No tabulated source data (the source gives its equilibrium data only as plots, which are not digitised).

Used by example decks: Arora2021_LiLSX_PSA.json, Arora2021_LiLSX_PVSA.json

Includes the Table 2 LDF constants (N2 4.02 1/s, O2 12.07 1/s).

Zeolite 5A (CO2/CH4 to 8 bar, refit)¶

Variant · Material: Zeolite 5A · Applications: biogas upgrading · Library key: zeolite_5a_ferre2026 · File: zeolite_5a_ferre2026.json

Sources

Ferré, A., Wedler, C., Ward, A., Burger, J., Pini, R., Petit, C. (2026). Co-production of high-purity carbon dioxide and methane via a single-bed pressure-vacuum swing adsorption process. Separation and Purification Technology 406, 138821. doi:10.1016/j.seppur.2026.138821 — SI Tables S1, S2 (DSL), S3 (density, T range); Table 2 (Cp,s, eps_p, r_p); data of Mofarahi et al. (ref 34)

Component	Isotherm	Parameters	T range of fit	P range of fit	Data quality	Ref.
CarbonDioxide	Extended Dual Site Langmuir (Concentration)	m1 = 2.65; b1 = 3.4e-8; q1 = 44790; m2 = 1.39; b2 = 2.51e-7; q2 = 26676	283–323 K	not stated	fitted to other authors' data	SI Table S1
Methane	Extended Dual Site Langmuir (Concentration)	m1 = 2.71; b1 = 5.76e-5; q1 = 5858; m2 = 2.11; b2 = 2.61e-6; q2 = 19510	283–323 K	not stated	fitted to other authors' data	SI Table S2

Fit ranges. CarbonDioxide: P range: Not stated in source (checked: Ferré 2026 SI Table S3 and Section 2, PR #137 curation; the material selection required data up to at least 8 bar) CarbonDioxide: Fitted at 283, 303, 323 K (SI Table S3); data up to at least 8 bar (Section 2). Methane: P range: Not stated in source (checked: Ferré 2026 SI Table S3 and Section 2, PR #137 curation; the material selection required data up to at least 8 bar) Methane: Fitted at 283, 303, 323 K (SI Table S3); data up to at least 8 bar (Section 2).

Quantity	Value	Provenance	Reference
Heat of adsorption, CarbonDioxide	not set (0)	not stated	Not stated in source as a single value (checked: Ferré 2026 SI Table S1, site energies only; PR #137 curation). Left unset (0) - set it before a non-isothermal run.
Heat of adsorption, Methane	not set (0)	not stated	Not stated in source as a single value (checked: Ferré 2026 SI Table S2, site energies only; PR #137 curation). Left unset (0) - set it before a non-isothermal run.
Particle density	1130 kg/m3	source	SI Table S3 (1.130 g/cm3 is also the SI's stated default for materials without a reported density)
Heat capacity	1070 J/(kg K)	source	Table 2 (common to all materials)
Particle voidage	0.35	source	Table 2 (common to all materials)
Particle diameter	0.0015 m	source	Table 2, particle radius 7.5e-4 m
Thermal conductivity	0.5 W/(m K)	repo deck/test	Not in source; same value as the other Ferré entries (ferre_2026.cpp)

No tabulated source data (the source gives its equilibrium data only as plots, which are not digitised).

Used by example decks: none. No bundled example deck uses this entry.

Extended concentration-form DSL (Eq. 5). Constant LDF 46.7 1/s from Table 2.
Screened out in the paper (no Table 5 operating point).

LiX zeolite¶

Material id: lix · Family: zeolite · Recommended: LiX zeolite (CO2/CH4 to 8 bar, refit). A fit by Ferre et al. to data measured by Park et al. (2014). The N2/O2 variant's parameters are copied from earlier papers, so it ranks below a refit of measured data.

LiX zeolite (CO2/CH4 to 8 bar, refit)¶

Recommended · Material: LiX zeolite · Applications: biogas upgrading · Library key: lix_ferre2026 · File: lix_ferre2026.json

Sources

Ferré, A., Wedler, C., Ward, A., Burger, J., Pini, R., Petit, C. (2026). Co-production of high-purity carbon dioxide and methane via a single-bed pressure-vacuum swing adsorption process. Separation and Purification Technology 406, 138821. doi:10.1016/j.seppur.2026.138821 — SI Tables S1, S2 (DSL), S3 (density, T range); Table 2 (Cp,s, eps_p, r_p); data of Park et al. (ref 35)

Component	Isotherm	Parameters	T range of fit	P range of fit	Data quality	Ref.
CarbonDioxide	Extended Dual Site Langmuir (Concentration)	m1 = 3.08; b1 = 2.88e-12; q1 = 57875; m2 = 2.48; b2 = 7.72e-11; q2 = 61713	293–323 K	not stated	fitted to other authors' data	SI Table S1
Methane	Extended Dual Site Langmuir (Concentration)	m1 = 3.19; b1 = 2.52e-5; q1 = 14204; m2 = 0; b2 = 0; q2 = 0	293–323 K	not stated	fitted to other authors' data	SI Table S2

Fit ranges. CarbonDioxide: P range: Not stated in source (checked: Ferré 2026 SI Table S3 and Section 2, PR #137 curation; the material selection required data up to at least 8 bar) CarbonDioxide: Fitted at 293, 308, 323 K (SI Table S3); data up to at least 8 bar (Section 2). Methane: P range: Not stated in source (checked: Ferré 2026 SI Table S3 and Section 2, PR #137 curation; the material selection required data up to at least 8 bar) Methane: Fitted at 293, 308, 323 K (SI Table S3); data up to at least 8 bar (Section 2).

Quantity	Value	Provenance	Reference
Heat of adsorption, CarbonDioxide	not set (0)	not stated	Not stated in source as a single value (checked: Ferré 2026 SI Table S1, site energies only; PR #137 curation). Left unset (0) - set it before a non-isothermal run.
Heat of adsorption, Methane	not set (0)	not stated	Not stated in source as a single value (checked: Ferré 2026 SI Table S2, site energies only; PR #137 curation). Left unset (0) - set it before a non-isothermal run.
Particle density	930 kg/m3	source	SI Table S3
Heat capacity	1070 J/(kg K)	source	Table 2 (common to all materials)
Particle voidage	0.35	source	Table 2 (common to all materials)
Particle diameter	0.0015 m	source	Table 2, particle radius 7.5e-4 m
Thermal conductivity	0.5 W/(m K)	repo deck/test	Not in source; same value as the other Ferré entries (ferre_2026.cpp)

No tabulated source data (the source gives its equilibrium data only as plots, which are not digitised).

Used by example decks: none. No bundled example deck uses this entry.

Extended concentration-form DSL (Eq. 5). Constant LDF 46.7 1/s from Table 2.
Screened out in the paper (no Table 5 operating point).

LiX zeolite (N2/O2 for air separation, compiled)¶

Variant · Material: LiX zeolite · Applications: air separation / O2 · Library key: lix_arora2021 · File: lix_arora2021.json

Sources

Arora, A., Hasan, M.M.F. (2021). Flexible oxygen concentrators for medical applications. Scientific Reports 11, 14317. doi:10.1038/s41598-021-93796-3 — Table 2 (isotherm, dH, particle properties); SI model-input table (particle diameter)

Component	Isotherm	Parameters	T range of fit	P range of fit	Data quality	Ref.
Nitrogen	Dual Site Langmuir	m1 = 1.5; b1 = 1e-10; q1 = 29195; m2 = 1.5; b2 = 1e-10; q2 = 26260.5	not stated	not stated	copied from an earlier paper	Table 2
Oxygen	Dual Site Langmuir	m1 = 1.5; b1 = 1e-10; q1 = 21774.6; m2 = 0.6075; b2 = 1e-10; q2 = 24624.1	not stated	not stated	copied from an earlier paper	Table 2

Fit ranges. Nitrogen: T range: Not stated in source (checked: Arora & Hasan 2021 Table 2 and Methods; the parameters are compiled from their refs 13 and 25) Nitrogen: P range: Not stated in source (checked: Arora & Hasan 2021 Table 2 and Methods; the parameters are compiled from their refs 13 and 25) Nitrogen: Arora & Hasan compile the parameters from their refs 13 and 25. Oxygen: T range: Not stated in source (checked: Arora & Hasan 2021 Table 2 and Methods; the parameters are compiled from their refs 13 and 25) Oxygen: P range: Not stated in source (checked: Arora & Hasan 2021 Table 2 and Methods; the parameters are compiled from their refs 13 and 25) Oxygen: Arora & Hasan compile the parameters from their refs 13 and 25.

Quantity	Value	Provenance	Reference
Heat of adsorption, Nitrogen	23.4304 kJ/mol	source	Table 2, -dH
Heat of adsorption, Oxygen	13.2214 kJ/mol	source	Table 2, -dH
Particle density	1200 kg/m3	source	Table 2
Heat capacity	1172 J/(kg K)	source	Table 2
Particle voidage	0.33	source	Table 2, particle porosity
Particle diameter	0.035 m	source	SI model-input table (value as printed)
Thermal conductivity	0.15 W/(m K)	repo deck/test	Not in source; value set by core/test/unit/test_adsorbents.cpp

No tabulated source data (the source gives its equilibrium data only as plots, which are not digitised).

Used by example decks: Arora2021_LiLSX_PSA.json, Arora2021_LiLSX_PVSA.json

Table 2 gives no LDF constant for LiX, so none is bundled (the engine default applies). The Arora decks reuse the LiLSX constants for LiX.

LiLSX zeolite¶

Material id: lilsx · Family: zeolite · Recommended: LiLSX zeolite. The only entry for this material.

LiLSX zeolite¶

Recommended · Material: LiLSX zeolite · Applications: air separation / O2 · Library key: lilsx_arora2021 · File: lilsx_arora2021.json

Sources

Arora, A., Hasan, M.M.F. (2021). Flexible oxygen concentrators for medical applications. Scientific Reports 11, 14317. doi:10.1038/s41598-021-93796-3 — Table 2 (isotherm, dH, LDF, particle properties); SI model-input table (particle diameter)

Component	Isotherm	Parameters	T range of fit	P range of fit	Data quality	Ref.
Nitrogen	Dual Site Langmuir	m1 = 1.5; b1 = 1e-10; q1 = 27923.9; m2 = 0.6613; b2 = 1e-10; q2 = 27923.9	not stated	not stated	copied from an earlier paper	Table 2
Oxygen	Dual Site Langmuir	m1 = 1.5; b1 = 1e-10; q1 = 19606.9; m2 = 1.5; b2 = 1e-10; q2 = 22906.2	not stated	not stated	copied from an earlier paper	Table 2

Fit ranges. Nitrogen: T range: Not stated in source (checked: Arora & Hasan 2021 Table 2 and Methods; the parameters are compiled from their refs 13 and 27) Nitrogen: P range: Not stated in source (checked: Arora & Hasan 2021 Table 2 and Methods; the parameters are compiled from their refs 13 and 27) Nitrogen: Arora & Hasan compile the parameters from their refs 13 and 27. Oxygen: T range: Not stated in source (checked: Arora & Hasan 2021 Table 2 and Methods; the parameters are compiled from their refs 13 and 27) Oxygen: P range: Not stated in source (checked: Arora & Hasan 2021 Table 2 and Methods; the parameters are compiled from their refs 13 and 27) Oxygen: Arora & Hasan compile the parameters from their refs 13 and 27.

Quantity	Value	Provenance	Reference
Heat of adsorption, Nitrogen	25.4517 kJ/mol	source	Table 2, -dH
Heat of adsorption, Oxygen	14.6614 kJ/mol	source	Table 2, -dH
Particle density	1035 kg/m3	source	Table 2
Heat capacity	1172 J/(kg K)	source	Table 2
Particle voidage	0.33	source	Table 2, particle porosity
Particle diameter	0.035 m	source	SI model-input table (value as printed)
Thermal conductivity	0.15 W/(m K)	repo deck/test	Not in source; value set by core/test/unit/test_adsorbents.cpp

No tabulated source data (the source gives its equilibrium data only as plots, which are not digitised).

Used by example decks: Arora2021_LiLSX_PSA.json, Arora2021_LiLSX_PVSA.json

Site saturation capacities in mol/kg, b0 in 1/Pa (pressure-form dual-site Langmuir); site energies are -dU from Table 2.
Includes the Table 2 LDF constants (N2 42.84 1/s, O2 104.07 1/s).

Zeolite NaY¶

Material id: zeolite-nay · Family: zeolite · Recommended: Zeolite NaY (NIST RM8850 powder). Measured by the authors on a NIST reference material (CO2, N2 and H2, 298-393 K, up to 3 MPa), with the data tabulated. The two CO2/CH4 variants are refits of other groups' data on commercial NaY.

Zeolite NaY (NIST RM8850 powder)¶

Recommended · Material: Zeolite Na-Y (NIST RM8850 powder) · Applications: post-combustion CO2 capture, pre-combustion CO2 capture · Library key: zeolite_na_y_azzan2023 · File: zeolite_na_y_azzan2023.json

Sources

Azzan, H., Danaci, D., Petit, C., Pini, R. (2023). Unary Adsorption Equilibria of Hydrogen, Nitrogen, and Carbon Dioxide on Y-Type Zeolites at Temperatures from 298 to 393 K and at Pressures up to 3 MPa. Journal of Chemical & Engineering Data 68, 3512-3524 (incl. Supporting Information). doi:10.1021/acs.jced.3c00504 — Table 8 (single-site Langmuir, eq 12), Table 3 (skeletal density), Sections 2.1-2.3 and abstract (temperatures, up to 3 MPa), SI Table S3 (tabulated absolute adsorption, used as source_points)

Component	Isotherm	Parameters	T range of fit	P range of fit	Data quality	Ref.
CarbonDioxide	Extended Single Site Langmuir	m1 = 7.03; b1 = 1.021e-10; q1 = 33210	298.15–393.15 K	0–30 bar	measured, data tabulated	Table 8 (SSL, eq 12)
Nitrogen	Extended Single Site Langmuir	m1 = 7.03; b1 = 1.3476e-9; q1 = 13440	298.15–393.15 K	0–30 bar	measured, data tabulated	Table 8 (SSL, eq 12)
Hydrogen	Extended Single Site Langmuir	m1 = 7.03; b1 = 1.0352e-9; q1 = 10790	298.15–353.15 K	0–30 bar	measured, data tabulated	Table 8 (SSL, eq 12)

Fit ranges. CarbonDioxide: Gravimetric isotherms (magnetic suspension balance) at 298.15-393.15 K from vacuum to 3 MPa; fitted to absolute adsorption. Nitrogen: Gravimetric isotherms at 298.15-393.15 K up to 3 MPa. Hydrogen: Gravimetric isotherms at 298.15-353.15 K up to 3 MPa.

Quantity	Value	Provenance	Reference
Heat of adsorption, CarbonDioxide	33.21 kJ/mol	source	Table 8, -dU_b of the single-site Langmuir fit (an internal energy of adsorption: use the internal-energy heat-of-adsorption convention)
Heat of adsorption, Nitrogen	13.44 kJ/mol	source	Table 8, -dU_b of the single-site Langmuir fit (an internal energy of adsorption: use the internal-energy heat-of-adsorption convention)
Heat of adsorption, Hydrogen	10.79 kJ/mol	source	Table 8, -dU_b of the single-site Langmuir fit (an internal energy of adsorption: use the internal-energy heat-of-adsorption convention)
Particle density	1200 kg/m3	engine default	Not stated in source (checked: Azzan 2023 Sections 2.1-2.3, Tables 3-4 and Supporting Information; the samples are powders); engine default
Heat capacity	500 J/(kg K)	engine default	Not stated in source (checked: Azzan 2023 Sections 2.1-2.3, Tables 3-4 and Supporting Information; the samples are powders); engine default
Particle voidage	0.35	engine default	Not stated in source (checked: Azzan 2023 Sections 2.1-2.3, Tables 3-4 and Supporting Information; the samples are powders); engine default
Thermal conductivity	0.5 W/(m K)	engine default	Not stated in source (checked: Azzan 2023 Sections 2.1-2.3, Tables 3-4 and Supporting Information; the samples are powders); engine default
Skeletal density	2410 kg/m3	source	Table 3, skeletal density by He gravimetry (this study)
Particle diameter	—	not stated	Not stated in source (checked: Azzan 2023 Sections 2.1-2.3, Tables 3-4 and Supporting Information; the samples are powders)

Tabulated source data (stored in library.json)

Component	Points	Temperatures [K]	Quantity	Data	Transcribed from
CarbonDioxide	55	298.15, 333.15, 353.15, 393.15	absolute	measured	SI je3c00504_si_001.pdf, Table S3 (Na-Y, CO2; column n_abs)
Nitrogen	36	298.15, 333.15, 353.15, 393.15	absolute	measured	SI je3c00504_si_001.pdf, Table S3 (Na-Y, N2; column n_abs)
Hydrogen	28	298.15, 313.15, 333.15, 353.15	absolute	measured	SI je3c00504_si_001.pdf, Table S3 (Na-Y, H2; column n_abs)

CarbonDioxide: Gravimetric (magnetic suspension balance) data converted by the authors to absolute adsorption with the micropore volume (eq 7); these absolute amounts are what the SSL/SSI models were fitted to (Section 2.4).
Nitrogen: Gravimetric (magnetic suspension balance) data converted by the authors to absolute adsorption with the micropore volume (eq 7); these absolute amounts are what the SSL/SSI models were fitted to (Section 2.4).
Hydrogen: Gravimetric (magnetic suspension balance) data converted by the authors to absolute adsorption with the micropore volume (eq 7); these absolute amounts are what the SSL/SSI models were fitted to (Section 2.4).

Used by example decks: none. No bundled example deck uses this entry.

Single-site Langmuir with n_s,b shared by CO2/N2/H2 'for thermodynamic consistency' -> extended (competitive) SSL kind; b0 in bar^-1 (x1e-7) converted to 1/Pa.
The authors show that the SSL fit is poor near saturation for CO2 on Na-Y and NaTMA-Y and prefer their simplified statistical isotherm (not supported by the engine); SI Table S1 also gives dual-site Langmuir parameters.

Zeolite NaY (CO2/CH4, data set F, refit)¶

Variant · Material: Zeolite NaY · Applications: biogas upgrading · Library key: nay_f_ferre2026 · File: nay_f_ferre2026.json

Sources

Ferré, A., Wedler, C., Ward, A., Burger, J., Pini, R., Petit, C. (2026). Co-production of high-purity carbon dioxide and methane via a single-bed pressure-vacuum swing adsorption process. Separation and Purification Technology 406, 138821. doi:10.1016/j.seppur.2026.138821 — SI Tables S1, S2 (DSL), S3 (density, T range); Table 2 (Cp,s, eps_p, r_p, D_m, tau); data of Feng et al. (ref 36)

Component	Isotherm	Parameters	T range of fit	P range of fit	Data quality	Ref.
CarbonDioxide	Extended Dual Site Langmuir (Concentration)	m1 = 6.39; b1 = 1.23e-6; q1 = 27028; m2 = 0; b2 = 2.1e-6; q2 = 21169	298–338 K	not stated	fitted to other authors' data	SI Table S1
Methane	Extended Dual Site Langmuir (Concentration)	m1 = 4.09; b1 = 8.16e-6; q1 = 12963; m2 = 2.85; b2 = 5.39e-6; q2 = 12756	298–338 K	not stated	fitted to other authors' data	SI Table S2

Fit ranges. CarbonDioxide: P range: Not stated in source (checked: Ferré 2026 SI Table S3 and Section 2, PR #137 curation; the material selection required data up to at least 8 bar) CarbonDioxide: Fitted at 298, 318, 338 K (SI Table S3); selection required data up to at least 8 bar (Section 2). Methane: P range: Not stated in source (checked: Ferré 2026 SI Table S3 and Section 2, PR #137 curation; the material selection required data up to at least 8 bar) Methane: Fitted at 298, 318, 338 K (SI Table S3); selection required data up to at least 8 bar (Section 2).

Quantity	Value	Provenance	Reference
Heat of adsorption, CarbonDioxide	27.028 kJ/mol	repo deck/test	Not stated in source as a single value (checked: Ferré 2026 SI Tables S1-S2, site energies only; PR #137 curation). Value from core/test/papers/ferre_2026/ferre_2026.cpp (DSL isosteric heat at the feed loading), also used by the Ferre2026_NaYF deck
Heat of adsorption, Methane	12.896 kJ/mol	repo deck/test	Not stated in source as a single value (checked: Ferré 2026 SI Tables S1-S2, site energies only; PR #137 curation). Value from ferre_2026.cpp / Ferre2026_NaYF deck
Particle density	1330 kg/m3	source	SI Table S3
Heat capacity	1070 J/(kg K)	source	Table 2
Particle voidage	0.35	source	Table 2
Particle diameter	0.0015 m	source	Table 2, particle radius 7.5e-4 m
Thermal conductivity	0.5 W/(m K)	repo deck/test	Not in source; value used by ferre_2026.cpp

No tabulated source data (the source gives its equilibrium data only as plots, which are not digitised).

Used by example decks: Ferre2026_NaYF.json

Extended (competitive) concentration-form DSL as in the paper's Sect. 3.1 / Eq. 5 (the Ferre2026_NaYF deck uses the same kind).
Constant LDF 46.7 1/s = 15 eps_p D_m / (tau r_p^2) with Table 2 values (as in ferre_2026.cpp).

Zeolite NaY (CO2/CH4, data set W, refit)¶

Variant · Material: Zeolite NaY · Applications: biogas upgrading · Library key: nay_w_ferre2026 · File: nay_w_ferre2026.json

Sources

Ferré, A., Wedler, C., Ward, A., Burger, J., Pini, R., Petit, C. (2026). Co-production of high-purity carbon dioxide and methane via a single-bed pressure-vacuum swing adsorption process. Separation and Purification Technology 406, 138821. doi:10.1016/j.seppur.2026.138821 — SI Tables S1, S2 (DSL), S3 (density, T range); Table 2 (Cp,s, eps_p, r_p); data of Wedler et al. (ref 37)

Component	Isotherm	Parameters	T range of fit	P range of fit	Data quality	Ref.
CarbonDioxide	Extended Dual Site Langmuir (Concentration)	m1 = 4.85; b1 = 1.75e-7; q1 = 31284; m2 = 2.79; b2 = 3.48e-8; q2 = 43133	298–353 K	not stated	fitted to other authors' data	SI Table S1
Methane	Extended Dual Site Langmuir (Concentration)	m1 = 5.52; b1 = 2.65e-6; q1 = 16754; m2 = 0; b2 = 0; q2 = 0	298–353 K	not stated	fitted to other authors' data	SI Table S2

Fit ranges. CarbonDioxide: P range: Not stated in source (checked: Ferré 2026 SI Table S3 and Section 2, PR #137 curation; the material selection required data up to at least 8 bar) CarbonDioxide: Fitted at 298, 333, 353 K (SI Table S3); data up to at least 8 bar (Section 2). Methane: P range: Not stated in source (checked: Ferré 2026 SI Table S3 and Section 2, PR #137 curation; the material selection required data up to at least 8 bar) Methane: Fitted at 298, 333, 353 K (SI Table S3); data up to at least 8 bar (Section 2).

Quantity	Value	Provenance	Reference
Heat of adsorption, CarbonDioxide	31.726 kJ/mol	repo deck/test	Not stated in source as a single value (checked: Ferré 2026 SI Tables S1-S2, site energies only; PR #137 curation). Value from ferre_2026.cpp (DSL isosteric heat at the feed loading)
Heat of adsorption, Methane	16.754 kJ/mol	repo deck/test	Not stated in source as a single value (checked: Ferré 2026 SI Tables S1-S2, site energies only; PR #137 curation). Value from ferre_2026.cpp
Particle density	1330 kg/m3	source	SI Table S3
Heat capacity	1070 J/(kg K)	source	Table 2
Particle voidage	0.35	source	Table 2
Particle diameter	0.0015 m	source	Table 2, particle radius 7.5e-4 m
Thermal conductivity	0.5 W/(m K)	repo deck/test	Not in source; value used by ferre_2026.cpp

No tabulated source data (the source gives its equilibrium data only as plots, which are not digitised).

Used by example decks: none. No bundled example deck uses this entry.

Extended concentration-form DSL (Eq. 5). Constant LDF 46.7 1/s from Table 2 (as in ferre_2026.cpp, test NaY_W).

Zeolite H-Y¶

Material id: zeolite-h-y · Family: zeolite · Recommended: Zeolite H-Y. The only entry for this material.

Zeolite H-Y¶

Recommended · Material: Zeolite H-Y (Zeolyst CBV400 powder) · Applications: post-combustion CO2 capture, pre-combustion CO2 capture · Library key: zeolite_h_y_azzan2023 · File: zeolite_h_y_azzan2023.json

Sources

Azzan, H., Danaci, D., Petit, C., Pini, R. (2023). Unary Adsorption Equilibria of Hydrogen, Nitrogen, and Carbon Dioxide on Y-Type Zeolites at Temperatures from 298 to 393 K and at Pressures up to 3 MPa. Journal of Chemical & Engineering Data 68, 3512-3524 (incl. Supporting Information). doi:10.1021/acs.jced.3c00504 — Table 8 (single-site Langmuir, eq 12), Table 3 (skeletal density), Sections 2.1-2.3 and abstract (temperatures, up to 3 MPa), SI Table S3 (tabulated absolute adsorption, used as source_points)

Component	Isotherm	Parameters	T range of fit	P range of fit	Data quality	Ref.
CarbonDioxide	Extended Single Site Langmuir	m1 = 5.86; b1 = 3.7044e-10; q1 = 23310	298.15–393.15 K	0–30 bar	measured, data tabulated	Table 8 (SSL, eq 12)
Hydrogen	Extended Single Site Langmuir	m1 = 5.86; b1 = 1.4069e-9; q1 = 8960	298.15–353.15 K	0–30 bar	measured, data tabulated	Table 8 (SSL, eq 12)

Fit ranges. CarbonDioxide: Gravimetric isotherms (magnetic suspension balance) at 298.15-393.15 K from vacuum to 3 MPa; fitted to absolute adsorption. Hydrogen: Gravimetric isotherms at 298.15-353.15 K up to 3 MPa.

Quantity	Value	Provenance	Reference
Heat of adsorption, CarbonDioxide	23.31 kJ/mol	source	Table 8, -dU_b of the single-site Langmuir fit (an internal energy of adsorption: use the internal-energy heat-of-adsorption convention)
Heat of adsorption, Hydrogen	8.96 kJ/mol	source	Table 8, -dU_b of the single-site Langmuir fit (an internal energy of adsorption: use the internal-energy heat-of-adsorption convention)
Particle density	1200 kg/m3	engine default	Not stated in source (checked: Azzan 2023 Sections 2.1-2.3, Tables 3-4 and Supporting Information; the samples are powders); engine default
Heat capacity	500 J/(kg K)	engine default	Not stated in source (checked: Azzan 2023 Sections 2.1-2.3, Tables 3-4 and Supporting Information; the samples are powders); engine default
Particle voidage	0.35	engine default	Not stated in source (checked: Azzan 2023 Sections 2.1-2.3, Tables 3-4 and Supporting Information; the samples are powders); engine default
Thermal conductivity	0.5 W/(m K)	engine default	Not stated in source (checked: Azzan 2023 Sections 2.1-2.3, Tables 3-4 and Supporting Information; the samples are powders); engine default
Skeletal density	2130 kg/m3	source	Table 3, skeletal density by He gravimetry (this study)
Particle diameter	—	not stated	Not stated in source (checked: Azzan 2023 Sections 2.1-2.3, Tables 3-4 and Supporting Information; the samples are powders)

Tabulated source data (stored in library.json)

Component	Points	Temperatures [K]	Quantity	Data	Transcribed from
CarbonDioxide	40	298.15, 333.15, 353.15, 393.15	absolute	measured	SI je3c00504_si_001.pdf, Table S3 (H-Y, CO2; column n_abs)
Hydrogen	14	298.15, 333.15	absolute	measured	SI je3c00504_si_001.pdf, Table S3 (H-Y, H2; column n_abs)

CarbonDioxide: Gravimetric (magnetic suspension balance) data converted by the authors to absolute adsorption with the micropore volume (eq 7); these absolute amounts are what the SSL/SSI models were fitted to (Section 2.4).
Hydrogen: Gravimetric (magnetic suspension balance) data converted by the authors to absolute adsorption with the micropore volume (eq 7); these absolute amounts are what the SSL/SSI models were fitted to (Section 2.4). Excluded: the 313.15 K and 353.15 K blocks, whose tabulated n_abs is below n_ex (physically impossible; the column appears to repeat the uncertainty column in the SI).

Used by example decks: none. No bundled example deck uses this entry.

Single-site Langmuir with n_s,b shared by CO2/N2/H2 'for thermodynamic consistency' -> extended (competitive) SSL kind; b0 in bar^-1 (x1e-7) converted to 1/Pa.
The authors show that the SSL fit is poor near saturation for CO2 on Na-Y and NaTMA-Y and prefer their simplified statistical isotherm (not supported by the engine); SI Table S1 also gives dual-site Langmuir parameters.
N2 is omitted: the published N2 parameters (Table 8: b0 = 193.42e-7 bar^-1, -dU_b = 11.35 kJ/mol; SI Table S1 DSL likewise) under-predict the paper's own tabulated N2 data (SI Table S3) by about a factor of 10 (0.11 vs 0.97 mol/kg at 298.15 K and 1 MPa), which points to an error in the published parameters. They are not corrected here.
SI Table S3 is used for source_points except the H2 blocks at 313.15 and 353.15 K, whose tabulated n_abs is below n_ex (see the block note).

Zeolite NaTMA-Y¶

Material id: zeolite-natma-y · Family: zeolite · Recommended: Zeolite NaTMA-Y. The only entry for this material.

Zeolite NaTMA-Y¶

Recommended · Material: Zeolite NaTMA-Y (Na-Y (NIST RM8850) partially exchanged with tetramethylammonium) · Applications: post-combustion CO2 capture, pre-combustion CO2 capture · Library key: zeolite_natma_y_azzan2023 · File: zeolite_natma_y_azzan2023.json

Sources

Azzan, H., Danaci, D., Petit, C., Pini, R. (2023). Unary Adsorption Equilibria of Hydrogen, Nitrogen, and Carbon Dioxide on Y-Type Zeolites at Temperatures from 298 to 393 K and at Pressures up to 3 MPa. Journal of Chemical & Engineering Data 68, 3512-3524 (incl. Supporting Information). doi:10.1021/acs.jced.3c00504 — Table 8 (single-site Langmuir, eq 12), Table 3 (skeletal density), Sections 2.1-2.3 and abstract (temperatures, up to 3 MPa), SI Table S3 (tabulated absolute adsorption, used as source_points)

Component	Isotherm	Parameters	T range of fit	P range of fit	Data quality	Ref.
CarbonDioxide	Extended Single Site Langmuir	m1 = 6.91; b1 = 8.859e-11; q1 = 31980	298.15–393.15 K	0–30 bar	measured, data tabulated	Table 8 (SSL, eq 12)
Nitrogen	Extended Single Site Langmuir	m1 = 6.91; b1 = 2.0785e-9; q1 = 12000	298.15–393.15 K	0–30 bar	measured, data tabulated	Table 8 (SSL, eq 12)
Hydrogen	Extended Single Site Langmuir	m1 = 6.91; b1 = 7.4494e-10; q1 = 11160	298.15–353.15 K	0–30 bar	measured, data tabulated	Table 8 (SSL, eq 12)

Fit ranges. CarbonDioxide: Gravimetric isotherms (magnetic suspension balance) at 298.15-393.15 K from vacuum to 3 MPa; fitted to absolute adsorption. Nitrogen: Gravimetric isotherms at 298.15-393.15 K up to 3 MPa. Hydrogen: Gravimetric isotherms at 298.15-353.15 K up to 3 MPa.

Quantity	Value	Provenance	Reference
Heat of adsorption, CarbonDioxide	31.98 kJ/mol	source	Table 8, -dU_b of the single-site Langmuir fit (an internal energy of adsorption: use the internal-energy heat-of-adsorption convention)
Heat of adsorption, Nitrogen	12 kJ/mol	source	Table 8, -dU_b of the single-site Langmuir fit (an internal energy of adsorption: use the internal-energy heat-of-adsorption convention)
Heat of adsorption, Hydrogen	11.16 kJ/mol	source	Table 8, -dU_b of the single-site Langmuir fit (an internal energy of adsorption: use the internal-energy heat-of-adsorption convention)
Particle density	1200 kg/m3	engine default	Not stated in source (checked: Azzan 2023 Sections 2.1-2.3, Tables 3-4 and Supporting Information; the samples are powders); engine default
Heat capacity	500 J/(kg K)	engine default	Not stated in source (checked: Azzan 2023 Sections 2.1-2.3, Tables 3-4 and Supporting Information; the samples are powders); engine default
Particle voidage	0.35	engine default	Not stated in source (checked: Azzan 2023 Sections 2.1-2.3, Tables 3-4 and Supporting Information; the samples are powders); engine default
Thermal conductivity	0.5 W/(m K)	engine default	Not stated in source (checked: Azzan 2023 Sections 2.1-2.3, Tables 3-4 and Supporting Information; the samples are powders); engine default
Skeletal density	2310 kg/m3	source	Table 3, skeletal density by He gravimetry (this study)
Particle diameter	—	not stated	Not stated in source (checked: Azzan 2023 Sections 2.1-2.3, Tables 3-4 and Supporting Information; the samples are powders)

Tabulated source data (stored in library.json)

Component	Points	Temperatures [K]	Quantity	Data	Transcribed from
CarbonDioxide	52	298.15, 333.15, 353.15, 393.15	absolute	measured	SI je3c00504_si_001.pdf, Table S3 (NaTMA-Y, CO2; column n_abs)
Nitrogen	36	298.15, 333.15, 353.15, 393.15	absolute	measured	SI je3c00504_si_001.pdf, Table S3 (NaTMA-Y, N2; column n_abs)
Hydrogen	28	298.15, 313.15, 333.15, 353.15	absolute	measured	SI je3c00504_si_001.pdf, Table S3 (NaTMA-Y, H2; column n_abs)

CarbonDioxide: Gravimetric (magnetic suspension balance) data converted by the authors to absolute adsorption with the micropore volume (eq 7); these absolute amounts are what the SSL/SSI models were fitted to (Section 2.4).
Nitrogen: Gravimetric (magnetic suspension balance) data converted by the authors to absolute adsorption with the micropore volume (eq 7); these absolute amounts are what the SSL/SSI models were fitted to (Section 2.4).
Hydrogen: Gravimetric (magnetic suspension balance) data converted by the authors to absolute adsorption with the micropore volume (eq 7); these absolute amounts are what the SSL/SSI models were fitted to (Section 2.4).

Used by example decks: none. No bundled example deck uses this entry.

Single-site Langmuir with n_s,b shared by CO2/N2/H2 'for thermodynamic consistency' -> extended (competitive) SSL kind; b0 in bar^-1 (x1e-7) converted to 1/Pa.
The authors show that the SSL fit is poor near saturation for CO2 on Na-Y and NaTMA-Y and prefer their simplified statistical isotherm (not supported by the engine); SI Table S1 also gives dual-site Langmuir parameters.

Activated carbon¶

Material id: activated-carbon · Family: carbon · Recommended: Activated carbon (Chemviron AP3-60). Measured by the authors on a named commercial carbon (CO2 at 298-413 K up to 21 MPa, H2 up to 14 MPa), with the data tabulated.

Activated carbon (Chemviron AP3-60)¶

Recommended · Material: Activated carbon (Chemviron AP3-60) · Applications: pre-combustion CO2 capture, hydrogen purification · Library key: ap3_60_schell2012 · File: ap3_60_schell2012.json

Sources

Schell, J., Casas, N., Pini, R., Mazzotti, M. (2012). Pure and binary adsorption of CO2, H2, and N2 on activated carbon. Adsorption 18, 49-65. doi:10.1007/s10450-011-9382-y — Table 1 (measurement ranges), Table 3 (per-temperature Sips fits); ESM Tables 1-8 (tabulated pure CO2 / H2 excess adsorption, used as source_points)
Casas, N., Schell, J., Pini, R., Mazzotti, M. (2012). Fixed bed adsorption of CO2/H2 mixtures on activated carbon: experiments and modeling. Adsorption 18, 143-161. doi:10.1007/s10450-012-9389-z — Table 2 (particle density, size, Cs, porosities, dH), Table 3 (LDF), Table 4 (temperature-dependent Sips)

Component	Isotherm	Parameters	T range of fit	P range of fit	Data quality	Ref.
CarbonDioxide	Arrhenius Sips (Schell 2012)	n_inf_a = 1.38286; n_inf_b = 5625.93; k_A = 1.6814e-8; k_B = 9160.22; c_ref = 0.832365; c_amp = 0.116571; c_beta = 0.0928714; c_Tref = 330.129	298.15–413.15 K	0.1–212 bar	measured, data tabulated	Schell 2012 Table 3 refit to the Casas 2012 Table 4 form
Hydrogen	Arrhenius Sips (Schell 2012)	n_inf_a = 6.66; n_inf_b = 0; k_A = 6.6886e-10; k_B = 9954.73; c_ref = 0.96; c_amp = 0; c_beta = 0; c_Tref = 298.15	298.15–338.15 K	0.4–141 bar	measured, data tabulated	Schell 2012 Table 3 refit to the Casas 2012 Table 4 form

Fit ranges. CarbonDioxide: Measured 25-140 C, 0.01-21.2 MPa (Schell Table 1). The constants are the repo's refit of Schell Table 3 (core/test/papers/casas_2012/casas_2012.h); they reproduce Casas Table 4 to 3-4 significant figures. Hydrogen: Measured 25-65 C, 0.04-14.1 MPa (Schell Table 1). Repo refit; the H2 constants differ from Casas Table 4 by a few percent (k: 6.69e-10 vs 0.70e-9 1/Pa; exponent 0.96 vs 0.9556).

Quantity	Value	Provenance	Reference
Heat of adsorption, CarbonDioxide	26 kJ/mol	source	Casas 2012 Table 2 (Clausius-Clapeyron)
Heat of adsorption, Hydrogen	9.8 kJ/mol	source	Casas 2012 Table 2 (Clausius-Clapeyron)
Particle density	850 kg/m3	source	Casas 2012 Table 2 (manufacturer)
Heat capacity	1000 J/(kg K)	source	Casas 2012 Table 2
Particle voidage	0.568528	repo deck/test	Repo deck value 1 - 850/1970; consistent with Casas 2012 Table 2 (eps_t = 0.742, eps_b = 0.403 gives eps_p = 0.568)
Particle diameter	0.003 m	source	Casas 2012 Table 2
Thermal conductivity	0.15 W/(m K)	repo deck/test	Not tabulated; nominal value used by the Casas2012 decks

Tabulated source data (stored in library.json)

Component	Points	Temperatures [K]	Quantity	Data	Transcribed from
CarbonDioxide	163	298.15, 318.15, 338.15, 373.15, 413.15	excess	measured	ESM (10450_2011_9382_MOESM1_ESM.pdf), Tables 1-5 (p, n_ex columns)
Hydrogen	50	298.15, 318.15, 338.15	excess	measured	ESM (10450_2011_9382_MOESM1_ESM.pdf), Tables 6-8 (p, n_ex columns)

CarbonDioxide: Gravimetric EXCESS adsorption as tabulated. The library isotherm describes absolute adsorption, so excess and model diverge at high pressure (excess passes through a maximum); no fit statistic is computed for these points.
Hydrogen: Gravimetric EXCESS adsorption as tabulated. The library isotherm describes absolute adsorption, so excess and model diverge at high pressure (excess passes through a maximum); no fit statistic is computed for these points.

Used by example decks: Casas2012_Fig4_50_50_15bar_25C.json, Casas2012_Fig6_25_75_15bar_25C.json, Casas2012_Fig6_75_25_15bar_25C.json

Competitive Sips with Arrhenius n_inf and k and an arctan exponent (engine kind 'Arrhenius Sips').
Includes the fitted LDF constants of Casas 2012 Table 3 (CO2 0.15 1/s, H2 1.0 1/s).
N2 was also measured by Schell 2012 but is not part of this entry.

Activated carbon (CO2/N2 to 1 bar)¶

Variant · Material: Activated carbon · Applications: post-combustion CO2 capture · Library key: activated_carbon · File: activated_carbon.json

Sources

Ward, A., Pini, R. (2024). Design and Performance Evaluation of Multisorbent Vacuum-Swing Adsorption Processes for Postcombustion Carbon Capture. Industrial & Engineering Chemistry Research 63, 13787-13800. doi:10.1021/acs.iecr.4c01345 — Table 1 (DSL isotherm, bed and pellet properties), Sect. 2.1 (extended / competitive DSL)

Component	Isotherm	Parameters	T range of fit	P range of fit	Data quality	Ref.
CarbonDioxide	Extended Dual Site Langmuir (Concentration)	m1 = 0.59; b1 = 9.4e-6; q1 = 25600; m2 = 7.51; b2 = 1.04e-5; q2 = 17600	not stated	not stated	not yet checked	Table 1
Nitrogen	Extended Dual Site Langmuir (Concentration)	m1 = 0.16; b1 = 0.00181; q1 = 8700; m2 = 41.3; b2 = 1.72e-12; q2 = 44900	not stated	not stated	not yet checked	Table 1

Data quality. CarbonDioxide: Not checked: Ward & Pini (2024) has not yet been read for whether the authors measured these isotherms or took them from earlier work. Nitrogen: Not checked: Ward & Pini (2024) has not yet been read for whether the authors measured these isotherms or took them from earlier work.

Fit ranges. CarbonDioxide: T range: Not stated in source (checked: Ward & Pini 2024 Table 1 and Fig. 1, PR #137 curation; parameters taken from the paper's refs 22, 28, 33) CarbonDioxide: P range: Not stated in source (checked: Ward & Pini 2024 Table 1 and Fig. 1, PR #137 curation; parameters taken from the paper's refs 22, 28, 33) CarbonDioxide: Fig. 1 plots the isotherms at 298 K for 0-1 bar. Nitrogen: T range: Not stated in source (checked: Ward & Pini 2024 Table 1 and Fig. 1, PR #137 curation; parameters taken from the paper's refs 22, 28, 33) Nitrogen: P range: Not stated in source (checked: Ward & Pini 2024 Table 1 and Fig. 1, PR #137 curation; parameters taken from the paper's refs 22, 28, 33) Nitrogen: Fig. 1 plots the isotherms at 298 K for 0-1 bar.

Quantity	Value	Provenance	Reference
Heat of adsorption, CarbonDioxide	not set (0)	not stated	Not stated in source as a single value (checked: Ward & Pini 2024 Table 1, PR #137 curation; the model uses the site energies dU_b, dU_d). Left unset (0) - set it before a non-isothermal run.
Heat of adsorption, Nitrogen	not set (0)	not stated	Not stated in source as a single value (checked: Ward & Pini 2024 Table 1, PR #137 curation). Left unset (0).
Particle density	805.556 kg/m3	derived	Table 1: rho_b / (1 - eps) = 435 / (1 - 0.46)
Heat capacity	1040 J/(kg K)	source	Table 1
Particle voidage	0.35	source	Table 1, pellet porosity
Particle diameter	0.002 m	source	Table 1, pellet radius 1e-3 m
Thermal conductivity	0.15 W/(m K)	repo deck/test	Not in source; value set by core/test/unit/test_adsorbents.cpp

No tabulated source data (the source gives its equilibrium data only as plots, which are not digitised).

Used by example decks: none. No bundled example deck uses this entry (the Ward2024 deck lists an 'Activated Carbon' adsorbent but leaves it unconfigured).

Extended (competitive) concentration-form dual-site Langmuir (Sect. 2.1); site energies from Table 1.
The Ward2024 deck lists an 'Activated Carbon' adsorbent but leaves it unconfigured (Mg-MOF-74 only), so it does not use this entry.

Activated carbon (CO2/CH4 to 8 bar, refit)¶

Variant · Material: Activated carbon · Applications: biogas upgrading · Library key: activated_carbon_ferre2026 · File: activated_carbon_ferre2026.json

Sources

Ferré, A., Wedler, C., Ward, A., Burger, J., Pini, R., Petit, C. (2026). Co-production of high-purity carbon dioxide and methane via a single-bed pressure-vacuum swing adsorption process. Separation and Purification Technology 406, 138821. doi:10.1016/j.seppur.2026.138821 — SI Tables S1, S2 (DSL), S3 (density, T range); Table 2 (Cp,s, eps_p, r_p); data of Park et al. (ref 35)

Component	Isotherm	Parameters	T range of fit	P range of fit	Data quality	Ref.
CarbonDioxide	Extended Dual Site Langmuir (Concentration)	m1 = 1.86; b1 = 2.42e-6; q1 = 25370; m2 = 5.84; b2 = 7.3e-7; q2 = 22406	293–323 K	not stated	fitted to other authors' data	SI Table S1
Methane	Extended Dual Site Langmuir (Concentration)	m1 = 2.42; b1 = 4.72e-6; q1 = 19940; m2 = 3.52; b2 = 4.79e-7; q2 = 20112	293–323 K	not stated	fitted to other authors' data	SI Table S2

Fit ranges. CarbonDioxide: P range: Not stated in source (checked: Ferré 2026 SI Table S3 and Section 2, PR #137 curation; the material selection required data up to at least 8 bar) CarbonDioxide: Fitted at 293, 308, 323 K (SI Table S3); data up to at least 8 bar (Section 2). Methane: P range: Not stated in source (checked: Ferré 2026 SI Table S3 and Section 2, PR #137 curation; the material selection required data up to at least 8 bar) Methane: Fitted at 293, 308, 323 K (SI Table S3); data up to at least 8 bar (Section 2).

Quantity	Value	Provenance	Reference
Heat of adsorption, CarbonDioxide	not set (0)	not stated	Not stated in source as a single value (checked: Ferré 2026 SI Table S1, site energies only; PR #137 curation). Left unset (0) - set it before a non-isothermal run.
Heat of adsorption, Methane	not set (0)	not stated	Not stated in source as a single value (checked: Ferré 2026 SI Table S2, site energies only; PR #137 curation). Left unset (0) - set it before a non-isothermal run.
Particle density	850 kg/m3	source	SI Table S3
Heat capacity	1070 J/(kg K)	source	Table 2 (common to all materials)
Particle voidage	0.35	source	Table 2 (common to all materials)
Particle diameter	0.0015 m	source	Table 2, particle radius 7.5e-4 m
Thermal conductivity	0.5 W/(m K)	repo deck/test	Not in source; same value as the other Ferré entries (ferre_2026.cpp)

No tabulated source data (the source gives its equilibrium data only as plots, which are not digitised).

Used by example decks: none. No bundled example deck uses this entry.

Extended concentration-form DSL (Eq. 5). Constant LDF 46.7 1/s from Table 2.
Screened out in the paper (no Table 5 operating point).

Activated carbon (CO2, 293-313 K)¶

Variant · Material: Activated carbon · Applications: post-combustion CO2 capture · Library key: activated_carbon_ward2022 · File: activated_carbon_ward2022.json

Sources

Ward, A., Pini, R. (2022). Integrated uncertainty quantification and sensitivity analysis of single-component dynamic column breakthrough experiments. Adsorption 28, 161-183. doi:10.1007/s10450-022-00361-z — Table 2 (DSL), Table 1 (bed density, voidages, Cs, ks, particle radius), Section 2 (fit range)

Component	Isotherm	Parameters	T range of fit	P range of fit	Data quality	Ref.
CarbonDioxide	Dual Site Langmuir (Concentration)	m1 = 0.418; b1 = 2.05e-6; q1 = 29980; m2 = 6.04; b2 = 3.32e-6; q2 = 20367	293–313 K	0–1 bar	not yet checked	Table 2

Data quality. CarbonDioxide: Not checked: whether Ward & Pini (2022) measured these isotherms themselves has not been confirmed from the paper.

Fit ranges. CarbonDioxide: Fitted to volumetric data at p = 0-1 bar, T = 293-313 K (Section 2).

Quantity	Value	Provenance	Reference
Heat of adsorption, CarbonDioxide	29.98 kJ/mol	repo deck/test	Not stated in source as a single value (checked: Ward & Pini 2022 Table 2, DSL site energies only); \|dU_1\| = 29.98 kJ/mol. The paper's energy balance (Eq. A4) releases -dU_1 + RT per mole adsorbed, and the Ward_2022 decks use that (32.42 kJ/mol at 293 K)
Particle density	799.632 kg/m3	derived	Table 1: rho_b / (1 - eps) = 435 / (1 - 0.456). The repo decks round this to 799.
Heat capacity	1040 J/(kg K)	source	Table 1
Particle voidage	0.59	source	Table 1 (the repo decks set 0)
Particle diameter	0.003 m	source	Table 1, particle radius 1.5e-3 m
Thermal conductivity	0.63 W/(m K)	source	Table 1, k_s

No tabulated source data (the source gives its equilibrium data only as plots, which are not digitised).

Used by example decks: Ward2022_Q50ccm.json, Ward2022_Q100ccm.json, Ward2022_Q200ccm.json

Concentration-form DSL from Table 2.
Includes the decks' Haynes-type macropore LDF model.

Silica gel¶

Material id: silica-gel · Family: silica · Recommended: Silica gel. The only entry for this material.

Silica gel¶

Recommended · Material: Silica gel · Applications: biogas upgrading · Library key: silica_gel_ganesan2026 · File: silica_gel_ganesan2026.json

Sources

Ganesan, S., Grande, C.A. (2026). Impact of pressure equalization direction on product purity in Pressure Swing Adsorption (PSA) process. Adsorption 32, 36 (incl. Electronic Supplementary Material). doi:10.1007/s10450-026-00702-2 — ESM S.I. 4 (extended Langmuir, -dH, LDF), S.I. 3 (silica-gel values in brackets), ESM Eq. 6
Shen, Y., Shi, W., Zhang, D., Na, P., Fu, B. (2018). The removal and capture of CO2 from biogas by vacuum pressure swing process using silica gel. Journal of CO2 Utilization 27, 259-271. (Original source of the silica-gel parameters as cited by Ganesan & Grande 2026; not consulted directly.) doi:10.1016/j.jcou.2018.08.001 — original isotherm source cited by Ganesan & Grande (ESM ref 6)

Component	Isotherm	Parameters	T range of fit	P range of fit	Data quality	Ref.
CarbonDioxide	Extended Single Site Langmuir	m1 = 6.006; b1 = 8.609e-11; q1 = 24967	not stated	not stated	copied from an earlier paper	ESM S.I. 4
Methane	Extended Single Site Langmuir	m1 = 3.278; b1 = 7.538e-10; q1 = 14873	not stated	not stated	copied from an earlier paper	ESM S.I. 4

Fit ranges. CarbonDioxide: T range: Not stated in source (checked: Ganesan & Grande 2026 ESM S.I. 3-4; the parameters are taken from Shen et al. 2018) CarbonDioxide: P range: Not stated in source (checked: Ganesan & Grande 2026 ESM S.I. 3-4; the parameters are taken from Shen et al. 2018) CarbonDioxide: Parameters taken from Shen et al. 2018 (ESM ref 6). Methane: T range: Not stated in source (checked: Ganesan & Grande 2026 ESM S.I. 3-4; the parameters are taken from Shen et al. 2018) Methane: P range: Not stated in source (checked: Ganesan & Grande 2026 ESM S.I. 3-4; the parameters are taken from Shen et al. 2018) Methane: Parameters taken from Shen et al. 2018 (ESM ref 6).

Quantity	Value	Provenance	Reference
Heat of adsorption, CarbonDioxide	24.967 kJ/mol	source	ESM S.I. 4, -dH = 24.967 kJ/mol
Heat of adsorption, Methane	14.873 kJ/mol	source	ESM S.I. 4, -dH = 14.873 kJ/mol
Particle density	1160 kg/m3	source	ESM S.I. 3 (silica gel)
Heat capacity	902 J/(kg K)	source	ESM S.I. 3 (silica gel)
Particle voidage	0.37	source	ESM S.I. 3, pellet porosity (silica gel)
Particle diameter	0.004 m	source	ESM S.I. 3, particle radius 2e-3 m (silica gel)
Thermal conductivity	0.5 W/(m K)	engine default	Not in source; engine default

No tabulated source data (the source gives its equilibrium data only as plots, which are not digitised).

Used by example decks: none. No bundled example deck uses this entry.

Extended Langmuir (ESM Eq. 6) with K = K0 exp(-dH/RT); K0 converted from 1/bar to 1/Pa (x 1e-5).
Includes the ESM S.I. 4 LDF constants (CO2 0.0643 1/s, CH4 0.356 1/s).

Carbon molecular sieve¶

Material id: carbon-molecular-sieve · Family: carbon · Recommended: Carbon molecular sieve (CMS-3KT (Gongyi Tenglong)). Measured by the authors (CH4, O2 and N2 at 308 K); the CMS-3K entry's source is unknown. Both are equilibrium descriptions of a kinetically selective sorbent.

Carbon molecular sieve (CMS-3KT (Gongyi Tenglong))¶

Recommended · Material: Carbon molecular sieve CMS-3KT (Gongyi Tenglong) · Applications: coal-bed methane enrichment (CH4/O2/N2) · Library key: cms_3kt_zhang2021 · File: cms_3kt_zhang2021.json

Sources

Zhang, J., Liu, H., Zhou, F., Li, X., Wei, K., Song, J. (2021). Enrichment of Oxygen-Containing Low-Concentration Coalbed Methane with CMS-3KT as the Adsorbent. ACS Omega 6, 6914-6923. doi:10.1021/acsomega.0c06148 — Table 1 (Sips fits at 308 K, eq 2), Section 2.2.1 (isotherm range), Section 2.2.2 (isosteric heats), Section 4.1.1 (material)

Component	Isotherm	Parameters	T range of fit	P range of fit	Data quality	Ref.
Methane	Sips	q_sat = 3.73; b = 1.26e-6; v = 1.37	308–308 K	0–6 bar	measured, fit only	Table 1, Sips at 308 K (eq 2)
Oxygen	Sips	q_sat = 2.25; b = 1.74e-6; v = 1.03	308–308 K	0–6 bar	measured, fit only	Table 1, Sips at 308 K (eq 2)
Nitrogen	Sips	q_sat = 1.63; b = 1.59e-6; v = 1.01	308–308 K	0–6 bar	measured, fit only	Table 1, Sips at 308 K (eq 2)

Fit ranges. Methane: Volumetric isotherms at 0-0.6 MPa (Section 2.2.1); this entry is the 308 K fit (Table 1 also lists separate fits at 313 and 318 K). The engine Sips kind has no temperature dependence. Oxygen: Volumetric isotherms at 0-0.6 MPa (Section 2.2.1); this entry is the 308 K fit (Table 1 also lists separate fits at 313 and 318 K). The engine Sips kind has no temperature dependence. Nitrogen: Volumetric isotherms at 0-0.6 MPa (Section 2.2.1); this entry is the 308 K fit (Table 1 also lists separate fits at 313 and 318 K). The engine Sips kind has no temperature dependence.

Quantity	Value	Provenance	Reference
Heat of adsorption, Methane	20.6 kJ/mol	source	Section 2.2.2: isosteric heat ~20.6 kJ/mol (micro-calorimetry)
Heat of adsorption, Oxygen	18.1 kJ/mol	source	Section 2.2.2: isosteric heat ~18.1 kJ/mol (micro-calorimetry)
Heat of adsorption, Nitrogen	19.1 kJ/mol	source	Section 2.2.2: isosteric heat ~19.1 kJ/mol (micro-calorimetry)
Particle density	1200 kg/m3	engine default	Not stated in source (checked: Zhang 2021 Sections 2 and 4 and Supporting Information); engine default
Heat capacity	500 J/(kg K)	engine default	Not stated in source (checked: Zhang 2021 Sections 2 and 4 and Supporting Information); engine default
Particle voidage	0.35	engine default	Not stated in source (checked: Zhang 2021 Sections 2 and 4 and Supporting Information); engine default
Thermal conductivity	0.5 W/(m K)	engine default	Not stated in source (checked: Zhang 2021 Sections 2 and 4 and Supporting Information); engine default
Particle diameter	—	not stated	Not stated in source (checked: Zhang 2021 Sections 2 and 4 and Supporting Information)

No tabulated source data (the source gives its equilibrium data only as plots, which are not digitised).

Used by example decks: none. No bundled example deck uses this entry.

Non-competitive Sips per component, q = q_m (b p)^(1/n) / (1 + (b p)^(1/n)), exactly the engine's Sips kind; b converted from MPa^-1 to 1/Pa.
CMS separations are kinetic (O2 > N2 >> CH4, Table 2 diffusion time constants); no mass-transfer constant is bundled.

Carbon molecular sieve (CMS-3K, source unknown)¶

Variant · Material: Carbon molecular sieve 3K · Applications: biogas upgrading · Library key: cms_3k · File: cms_3k.json

Source unknown - legacy entry. The generating unit test (AdsorbentTest.CMS3K_CO2CH4_ExtendedSingleSiteLangmuir) sits under a comment pointing to Santos et al. 2010 / Wu et al. 2015 (J. Clean. Prod. 101, 251-261), but the values have not been verified against either.

Component	Isotherm	Parameters	T range of fit	P range of fit	Data quality	Ref.
CarbonDioxide	Extended Single Site Langmuir	m1 = 2.47; b1 = 1.13e-5; q1 = 38947	not stated	not stated	unknown (legacy)	unknown
Methane	Extended Single Site Langmuir	m1 = 2.13; b1 = 3.1e-6; q1 = 33674	not stated	not stated	unknown (legacy)	unknown

Fit ranges. CarbonDioxide: Unknown. Methane: Unknown.

Quantity	Value	Provenance	Reference
Heat of adsorption, CarbonDioxide	38.947 kJ/mol	unknown	unverified
Heat of adsorption, Methane	33.674 kJ/mol	unknown	unverified
Particle density	1060 kg/m3	unknown	unverified
Heat capacity	880 J/(kg K)	unknown	unverified
Particle voidage	0.35	engine default	engine default
Particle diameter	—	unknown	not recorded
Thermal conductivity	0.15 W/(m K)	unknown	unverified

No tabulated source data (the source gives its equilibrium data only as plots, which are not digitised).

Used by example decks: none. No bundled example deck uses this entry.

Incomplete entry. Missing or unverified: doi, T_range_K (CarbonDioxide), P_range_Pa (CarbonDioxide), T_range_K (Methane), P_range_Pa (Methane), heat_of_adsorption (CarbonDioxide), heat_of_adsorption (Methane), particle_density, heat_capacity, particle_diameter.

An equilibrium (extended Langmuir) description of a kinetically selective CMS: it does not capture the kinetic CO2/CH4 selectivity.

Mg-MOF-74¶

Material id: mg-mof-74 · Family: MOF · Recommended: Mg-MOF-74. The only entry for this material.

Mg-MOF-74¶

Recommended · Material: Mg-MOF-74 · Applications: post-combustion CO2 capture · Library key: mg_mof_74 · File: mg_mof_74.json

Sources

Ward, A., Pini, R. (2024). Design and Performance Evaluation of Multisorbent Vacuum-Swing Adsorption Processes for Postcombustion Carbon Capture. Industrial & Engineering Chemistry Research 63, 13787-13800. doi:10.1021/acs.iecr.4c01345 — Table 1 (DSL isotherm, bed and pellet properties), Sect. 2.1 (extended / competitive DSL)

Component	Isotherm	Parameters	T range of fit	P range of fit	Data quality	Ref.
CarbonDioxide	Extended Dual Site Langmuir (Concentration)	m1 = 6.8; b1 = 1.81e-7; q1 = 39300; m2 = 9.9; b2 = 1.06e-6; q2 = 21200	not stated	not stated	not yet checked	Table 1
Nitrogen	Extended Dual Site Langmuir (Concentration)	m1 = 14; b1 = 3.45e-6; q1 = 15500; m2 = 0; b2 = 0; q2 = 0	not stated	not stated	not yet checked	Table 1

Data quality. CarbonDioxide: Not checked: Ward & Pini (2024) has not yet been read for whether the authors measured these isotherms or took them from earlier work. Nitrogen: Not checked: Ward & Pini (2024) has not yet been read for whether the authors measured these isotherms or took them from earlier work.

Fit ranges. CarbonDioxide: T range: Not stated in source (checked: Ward & Pini 2024 Table 1 and Fig. 1, PR #137 curation; parameters taken from the paper's refs 22, 28, 33) CarbonDioxide: P range: Not stated in source (checked: Ward & Pini 2024 Table 1 and Fig. 1, PR #137 curation; parameters taken from the paper's refs 22, 28, 33) CarbonDioxide: Fig. 1 plots the isotherms at 298 K for 0-1 bar. Nitrogen: T range: Not stated in source (checked: Ward & Pini 2024 Table 1 and Fig. 1, PR #137 curation; parameters taken from the paper's refs 22, 28, 33) Nitrogen: P range: Not stated in source (checked: Ward & Pini 2024 Table 1 and Fig. 1, PR #137 curation; parameters taken from the paper's refs 22, 28, 33) Nitrogen: Fig. 1 plots the isotherms at 298 K for 0-1 bar.

Quantity	Value	Provenance	Reference
Heat of adsorption, CarbonDioxide	30.85 kJ/mol	repo deck/test	Not stated in source as a single value (checked: Ward & Pini 2024 Table 1, PR #137 curation; the model uses the site energies dU_b, dU_d). 30.85 kJ/mol is the value used by the Ward2024 deck / ward_pini_2024.cpp; it equals the Perez 2019 13X value.
Heat of adsorption, Nitrogen	15.93 kJ/mol	repo deck/test	Not stated in source as a single value (checked: Ward & Pini 2024 Table 1, PR #137 curation). 15.93 kJ/mol is the value used by the Ward2024 deck (equals the Perez 2019 13X value).
Particle density	910.417 kg/m3	derived	Table 1: rho_b / (1 - eps) = 437 / (1 - 0.52)
Heat capacity	900 J/(kg K)	source	Table 1
Particle voidage	0.35	source	Table 1, pellet porosity
Particle diameter	0.002 m	source	Table 1, pellet radius 1e-3 m
Thermal conductivity	0.15 W/(m K)	repo deck/test	Not in source; value set by core/test/unit/test_adsorbents.cpp

No tabulated source data (the source gives its equilibrium data only as plots, which are not digitised).

Used by example decks: Ward2024.json

Extended (competitive) concentration-form dual-site Langmuir: Sect. 2.1 states that the competitive CO2/N2 equilibrium is described with the extended DSL; site energies -dU_b, -dU_d from Table 1. The Ward2024 deck uses the same extended kind. The paper's energy balance uses the internal-energy convention (the Ward2024 deck sets it).

CPO-27-Ni (Ni-MOF-74)¶

Material id: cpo-27-ni · Family: MOF · Recommended: CPO-27-Ni (Ni-MOF-74). The only entry for this material.

CPO-27-Ni (Ni-MOF-74)¶

Recommended · Material: CPO-27-Ni (Ni-MOF-74) alginate beads · Applications: post-combustion CO2 capture · Library key: cpo_27_ni_krishnamurthy2020 · File: cpo_27_ni_krishnamurthy2020.json

Sources

Krishnamurthy, S., Blom, R., Ferrari, M.C., Brandani, S. (2020). Adsorption and diffusion of CO2 in CPO-27-Ni beads. Adsorption 26, 711-721. doi:10.1007/s10450-019-00162-x — Table 1 (dual-site Langmuir, eq 1), Section 4 (heats of adsorption), Table 2 (porosity), Section 2 (bead size), Section 3 (isotherm temperatures and range)

Component	Isotherm	Parameters	T range of fit	P range of fit	Data quality	Ref.
CarbonDioxide	Extended Dual Site Langmuir	m1 = 7.02; b1 = 1.5e-11; q1 = 39900; m2 = 6.95; b2 = 9e-11; q2 = 23600	283–323 K	0–1 bar	measured, fit only	Table 1 (DSL, eq 1)
Nitrogen	Extended Dual Site Langmuir	m1 = 7.02; b1 = 8.3e-10; q1 = 17300; m2 = 6.95; b2 = 8.3e-10; q2 = 17300	283–323 K	0–1 bar	measured, fit only	Table 1 (DSL, eq 1; equal site affinities)

Fit ranges. CarbonDioxide: Volumetric isotherms at 283, 308 and 323 K up to 100 kPa (Section 3). Nitrogen: Section 3 also mentions N2 measurements at 263 and 273 K; the stated range is the three temperatures common to both gases.

Quantity	Value	Provenance	Reference
Heat of adsorption, CarbonDioxide	39.7 kJ/mol	source	Section 4: -39.7 kJ/mol (Table 1 lists the site energies dH1 = -39.9, dH2 = -23.6 kJ/mol)
Heat of adsorption, Nitrogen	17.3 kJ/mol	source	Section 4 and Table 1: -17.3 kJ/mol
Particle density	1200 kg/m3	engine default	Not stated in source (checked: Krishnamurthy 2020 Sections 2-10 and Tables 1-5); engine default
Heat capacity	500 J/(kg K)	engine default	Not stated in source (checked: Krishnamurthy 2020 Sections 2-10 and Tables 1-5); engine default
Particle voidage	0.383	source	Table 2, porosity (mercury intrusion)
Thermal conductivity	0.5 W/(m K)	engine default	Not stated in source (checked: Krishnamurthy 2020 Sections 2-10 and Tables 1-5); engine default
Particle diameter	0.0032 m	source	Section 2: 'The beads used had a diameter of 3.2 mm'

No tabulated source data (the source gives its equilibrium data only as plots, which are not digitised).

Used by example decks: none. No bundled example deck uses this entry.

Pressure-form dual-site Langmuir with b0 in kPa^-1 (converted to 1/Pa). Saturation capacities are shared by CO2 and N2 'for the sake of thermodynamic consistency', so the extended (competitive) DSL kind is used.
Check: Table 1 lists a CO2 Henry constant of 80.5 mol/(kg bar) at 303 K; these parameters give 80.3.

CALF-20¶

Material id: calf-20 · Family: MOF · Recommended: CALF-20 (structured, phase inversion). Measured by the authors (CO2 and N2, 295-373 K) and checked against the paper. The powder entry's values come from the repository's decks and have not yet been checked against its paper.

CALF-20 (structured, phase inversion)¶

Recommended · Material: CALF-20 (structured, phase inversion) · Applications: post-combustion CO2 capture · Library key: calf_20_nguyen2023 · File: calf_20_nguyen2023.json

Sources

Nguyen, T.T.T., Shimizu, G.K.H., Rajendran, A. (2023). CO2/N2 separation by vacuum swing adsorption using a metal-organic framework, CALF-20: Multi-objective optimization and experimental validation. Chemical Engineering Journal 452, 139550. doi:10.1016/j.cej.2022.139550 — SI Table S1 (DSL / EES isotherm), Section 2 (competitive forms described by the DSL, paper ref 10; pellet size, isotherm temperatures), Table 1 (density, Cp, voidage)

Component	Isotherm	Parameters	T range of fit	P range of fit	Data quality	Ref.
CarbonDioxide	Extended Dual Site Langmuir (Concentration)	m1 = 2.687; b1 = 5.742e-7; q1 = 35180; m2 = 4.597; b2 = 3.684e-9; q2 = 35030	295.15–373.15 K	not stated	measured, fit only	SI Table S1
Nitrogen	Extended Dual Site Langmuir (Concentration)	m1 = 2.687; b1 = 7.466e-7; q1 = 17910; m2 = 4.597; b2 = 7.466e-7; q2 = 17910	295.15–373.15 K	not stated	measured, fit only	SI Table S1

Fit ranges. CarbonDioxide: P range: Not stated in source (checked: Nguyen 2023 Section 2 and SI Table S1, PR #137 curation) CarbonDioxide: Single-component isotherms measured at 22-100 C on a Micromeritics ASAP 2020 (Section 2); pressure range not stated. Nitrogen: P range: Not stated in source (checked: Nguyen 2023 Section 2 and SI Table S1, PR #137 curation) Nitrogen: Measured at 22-100 C (Section 2); pressure range not stated.

Quantity	Value	Provenance	Reference
Heat of adsorption, CarbonDioxide	38 kJ/mol	repo deck/test	Not stated in source (checked: Nguyen 2023 Table 1 and SI Table S1, PR #137 curation); 38 kJ/mol is the value used by the Nguyen2023 decks
Heat of adsorption, Nitrogen	15 kJ/mol	repo deck/test	Not stated in source (checked: Nguyen 2023 Table 1 and SI Table S1, PR #137 curation); 15 kJ/mol is the value used by the Nguyen2023 decks
Particle density	570 kg/m3	source	Table 1 (measured)
Heat capacity	1350 J/(kg K)	source	Table 1 (fitted)
Particle voidage	0.35	source	Table 1 (assumed)
Particle diameter	0.001 m	source	Section 2: cylinders of 1 mm diameter, 1-3 mm long
Thermal conductivity	0.63 W/(m K)	repo deck/test	Not in source; value used by the Nguyen2023 decks

No tabulated source data (the source gives its equilibrium data only as plots, which are not digitised).

Used by example decks: Nguyen2023_Exp_I.json, Nguyen2023_Exp_II.json, Nguyen2023_Exp_III.json, Nguyen2023_Exp_IV.json, Nguyen2023_Exp_V.json, Nguyen2023_Exp_VI.json, Nguyen2023_Exp_VII.json, Nguyen2023_Exp_VIII.json, Nguyen2023_Exp_IX.json, Nguyen2023_Exp_X.json

Extended (competitive) concentration-form DSL (CO2) with the equal-energy-site scheme (N2), SI Table S1; Section 2 states the single-component and competitive forms are described by the DSL (as in the Nguyen2023 decks).
Includes the decks' macropore-controlled LDF (tortuosity 3, eps_p 0.35, Table 1).

CALF-20 (powder)¶

Variant · Material: CALF-20 · Applications: post-combustion CO2 capture · Library key: calf_20_nguyen2022 · File: calf_20_nguyen2022.json

Sources

Nguyen, T.T.T., Lin, J.-B., Shimizu, G.K.H., Rajendran, A. (2022). Separation of CO2 and N2 on a hydrophobic metal organic framework CALF-20. Chemical Engineering Journal 442, 136263. doi:10.1016/j.cej.2022.136263 — Table 3 (ESS/extended DSL parameters) per the repo fixture core/test/papers/nguyen_2022/nguyen_2022.h

Component	Isotherm	Parameters	T range of fit	P range of fit	Data quality	Ref.
CarbonDioxide	Extended Dual Site Langmuir (Concentration)	m1 = 2.387; b1 = 5.519e-7; q1 = 35060; m2 = 3.271; b2 = 5.187e-8; q2 = 28950	not stated	not stated	not yet checked	Table 3 (via the Nguyen_2022 decks)
Nitrogen	Extended Dual Site Langmuir (Concentration)	m1 = 2.387; b1 = 8.139e-7; q1 = 17960; m2 = 3.271; b2 = 8.139e-7; q2 = 17960	not stated	not stated	not yet checked	Table 3 (via the Nguyen_2022 decks)

Data quality. CarbonDioxide: Not checked: the paper was not available; the values are copied from the repository's Nguyen 2022 decks. Nitrogen: Not checked: the paper was not available; the values are copied from the repository's Nguyen 2022 decks.

Fit ranges. CarbonDioxide: Values copied verbatim from the repo's Nguyen_2022 decks, which cite Table 3; the paper itself was not available to this PR, so the fit range is not recorded. Nitrogen: Values copied verbatim from the repo's Nguyen_2022 decks, which cite Table 3; fit range not recorded.

Quantity	Value	Provenance	Reference
Heat of adsorption, CarbonDioxide	38 kJ/mol	repo deck/test	Value used by the Nguyen_2022 decks; not checked against the paper
Heat of adsorption, Nitrogen	15 kJ/mol	repo deck/test	Value used by the Nguyen_2022 decks; not checked against the paper
Particle density	570 kg/m3	repo deck/test	Value used by the Nguyen_2022 decks (matches the measured 570 kg/m3 of Nguyen 2023 Table 1)
Heat capacity	1371 J/(kg K)	repo deck/test	Value used by the Nguyen_2022 decks; not checked against the paper
Particle voidage	0.35	repo deck/test	Value used by the Nguyen_2022 decks
Particle diameter	—	repo deck/test	Not in the paper according to the repo fixture (the deck assumes 1.5 mm)
Thermal conductivity	0.63 W/(m K)	repo deck/test	Value used by the Nguyen_2022 decks

No tabulated source data (the source gives its equilibrium data only as plots, which are not digitised).

Used by example decks: Nguyen2022_Fig4.json, Nguyen2022_Fig5.json

Incomplete entry. Missing or unverified: T_range_K (CarbonDioxide), P_range_Pa (CarbonDioxide), T_range_K (Nitrogen), P_range_Pa (Nitrogen), heat_of_adsorption (CarbonDioxide), heat_of_adsorption (Nitrogen), particle_density, heat_capacity, particle_diameter. The paper (Elsevier, subscription) was not accessible to PR #137 or to this update; the isotherm parameters, properties and heat of adsorption are copied from the repo's Nguyen_2022 decks, which cite its Table 3. The listed fields could therefore not be checked against the source.

Extended concentration-form DSL with equal-energy-site N2 (repo fixture comment: 'ESS model in Table 3').
Includes the decks' macropore-controlled LDF (tortuosity 3, eps_p 0.35).

ZIF-8¶

Material id: zif-8 · Family: MOF · Recommended: ZIF-8. The only entry for this material.

ZIF-8¶

Recommended · Material: ZIF-8 · Applications: biogas upgrading · Library key: zif_8_ferre2026 · File: zif_8_ferre2026.json

Sources

Ferré, A., Wedler, C., Ward, A., Burger, J., Pini, R., Petit, C. (2026). Co-production of high-purity carbon dioxide and methane via a single-bed pressure-vacuum swing adsorption process. Separation and Purification Technology 406, 138821. doi:10.1016/j.seppur.2026.138821 — SI Tables S1, S2 (DSL), S3 (density, T range); Table 2 (Cp,s, eps_p, r_p); data of Danaci et al. (ref 32)

Component	Isotherm	Parameters	T range of fit	P range of fit	Data quality	Ref.
CarbonDioxide	Extended Dual Site Langmuir (Concentration)	m1 = 32.53; b1 = 3.25e-7; q1 = 18774; m2 = 1.76; b2 = 0; q2 = 20286	293–313 K	not stated	fitted to other authors' data	SI Table S1
Methane	Extended Dual Site Langmuir (Concentration)	m1 = 11.89; b1 = 1.17e-6; q1 = 15243; m2 = 0.01; b2 = 2.8e-6; q2 = 15308	293–313 K	not stated	fitted to other authors' data	SI Table S2

Fit ranges. CarbonDioxide: P range: Not stated in source (checked: Ferré 2026 SI Table S3 and Section 2, PR #137 curation; the material selection required data up to at least 8 bar) CarbonDioxide: Fitted at 293, 303, 313 K (SI Table S3); data up to at least 8 bar (Section 2). Methane: P range: Not stated in source (checked: Ferré 2026 SI Table S3 and Section 2, PR #137 curation; the material selection required data up to at least 8 bar) Methane: Fitted at 293, 303, 313 K (SI Table S3); data up to at least 8 bar (Section 2).

Quantity	Value	Provenance	Reference
Heat of adsorption, CarbonDioxide	not set (0)	not stated	Not stated in source as a single value (checked: Ferré 2026 SI Table S1, site energies only; PR #137 curation). Left unset (0) - set it before a non-isothermal run.
Heat of adsorption, Methane	not set (0)	not stated	Not stated in source as a single value (checked: Ferré 2026 SI Table S2, site energies only; PR #137 curation). Left unset (0) - set it before a non-isothermal run.
Particle density	737 kg/m3	source	SI Table S3
Heat capacity	1070 J/(kg K)	source	Table 2 (common to all materials)
Particle voidage	0.35	source	Table 2 (common to all materials)
Particle diameter	0.0015 m	source	Table 2, particle radius 7.5e-4 m
Thermal conductivity	0.5 W/(m K)	repo deck/test	Not in source; same value as the other Ferré entries (ferre_2026.cpp)

No tabulated source data (the source gives its equilibrium data only as plots, which are not digitised).

Used by example decks: none. No bundled example deck uses this entry.

Extended concentration-form DSL (Eq. 5). Constant LDF 46.7 1/s from Table 2.
SI Table S1 lists d0 = 0 for CO2 (site 2 inactive) while giving dU_d = -20286 J/mol; both are transcribed as printed.
Screened out in the paper (no Table 5 operating point).

ZIF-71¶

Material id: zif-71 · Family: MOF · Recommended: ZIF-71. The only entry for this material.

ZIF-71¶

Recommended · Material: ZIF-71 · Applications: biogas upgrading · Library key: zif_71_ferre2026 · File: zif_71_ferre2026.json

Sources

Ferré, A., Wedler, C., Ward, A., Burger, J., Pini, R., Petit, C. (2026). Co-production of high-purity carbon dioxide and methane via a single-bed pressure-vacuum swing adsorption process. Separation and Purification Technology 406, 138821. doi:10.1016/j.seppur.2026.138821 — SI Tables S1, S2 (DSL), S3 (density, T range); Table 2 (Cp,s, eps_p, r_p); data of Danaci et al. (ref 32)

Component	Isotherm	Parameters	T range of fit	P range of fit	Data quality	Ref.
CarbonDioxide	Extended Dual Site Langmuir (Concentration)	m1 = 14.35; b1 = 2.28e-6; q1 = 14336; m2 = 0.61; b2 = 7.53e-6; q2 = 19557	293–313 K	not stated	fitted to other authors' data	SI Table S1
Methane	Extended Dual Site Langmuir (Concentration)	m1 = 4.18; b1 = 2.84e-6; q1 = 14441; m2 = 0.54; b2 = 6.51e-6; q2 = 18556	293–313 K	not stated	fitted to other authors' data	SI Table S2

Fit ranges. CarbonDioxide: P range: Not stated in source (checked: Ferré 2026 SI Table S3 and Section 2, PR #137 curation; the material selection required data up to at least 8 bar) CarbonDioxide: Fitted at 293, 303, 313 K (SI Table S3); data up to at least 8 bar (Section 2). Methane: P range: Not stated in source (checked: Ferré 2026 SI Table S3 and Section 2, PR #137 curation; the material selection required data up to at least 8 bar) Methane: Fitted at 293, 303, 313 K (SI Table S3); data up to at least 8 bar (Section 2).

Quantity	Value	Provenance	Reference
Heat of adsorption, CarbonDioxide	not set (0)	not stated	Not stated in source as a single value (checked: Ferré 2026 SI Table S1, site energies only; PR #137 curation). Left unset (0) - set it before a non-isothermal run.
Heat of adsorption, Methane	not set (0)	not stated	Not stated in source as a single value (checked: Ferré 2026 SI Table S2, site energies only; PR #137 curation). Left unset (0) - set it before a non-isothermal run.
Particle density	924 kg/m3	source	SI Table S3
Heat capacity	1070 J/(kg K)	source	Table 2 (common to all materials)
Particle voidage	0.35	source	Table 2 (common to all materials)
Particle diameter	0.0015 m	source	Table 2, particle radius 7.5e-4 m
Thermal conductivity	0.5 W/(m K)	repo deck/test	Not in source; same value as the other Ferré entries (ferre_2026.cpp)

No tabulated source data (the source gives its equilibrium data only as plots, which are not digitised).

Used by example decks: none. No bundled example deck uses this entry.

Extended concentration-form DSL (Eq. 5). Constant LDF 46.7 1/s from Table 2.
Screened out in the paper (no Table 5 operating point).

MIL-160(Al)¶

Material id: mil-160-al · Family: MOF · Recommended: MIL-160(Al). The only entry for this material.

MIL-160(Al)¶

Recommended · Material: MIL-160(Al) · Applications: biogas upgrading · Library key: mil_160_al_ferre2026 · File: mil_160_al_ferre2026.json

Sources

Ferré, A., Wedler, C., Ward, A., Burger, J., Pini, R., Petit, C. (2026). Co-production of high-purity carbon dioxide and methane via a single-bed pressure-vacuum swing adsorption process. Separation and Purification Technology 406, 138821. doi:10.1016/j.seppur.2026.138821 — SI Tables S1, S2 (DSL), S3 (density, T range); Table 2 (Cp,s, eps_p, r_p); data of Karimi et al. (ref 31)

Component	Isotherm	Parameters	T range of fit	P range of fit	Data quality	Ref.
CarbonDioxide	Extended Dual Site Langmuir (Concentration)	m1 = 3.15; b1 = 1.87e-6; q1 = 27085; m2 = 3.12; b2 = 4.58e-6; q2 = 16968	313–373 K	not stated	fitted to other authors' data	SI Table S1
Methane	Extended Dual Site Langmuir (Concentration)	m1 = 7.38; b1 = 1.19e-4; q1 = 4865; m2 = 2.12; b2 = 3.22e-5; q2 = 12434	313–373 K	not stated	fitted to other authors' data	SI Table S2

Fit ranges. CarbonDioxide: P range: Not stated in source (checked: Ferré 2026 SI Table S3 and Section 2, PR #137 curation; the material selection required data up to at least 8 bar) CarbonDioxide: Fitted at 313, 343, 373 K (SI Table S3); data up to at least 8 bar (Section 2). Methane: P range: Not stated in source (checked: Ferré 2026 SI Table S3 and Section 2, PR #137 curation; the material selection required data up to at least 8 bar) Methane: Fitted at 313, 343, 373 K (SI Table S3); data up to at least 8 bar (Section 2).

Quantity	Value	Provenance	Reference
Heat of adsorption, CarbonDioxide	22.851 kJ/mol	repo deck/test	Not stated in source as a single value (checked: Ferré 2026 SI Tables S1-S2, site energies only; PR #137 curation). Value from ferre_2026.cpp (DSL isosteric heat at the feed loading)
Heat of adsorption, Methane	8.862 kJ/mol	repo deck/test	Not stated in source as a single value (checked: Ferré 2026 SI Tables S1-S2, site energies only; PR #137 curation). Value from ferre_2026.cpp
Particle density	1070 kg/m3	source	SI Table S3
Heat capacity	1070 J/(kg K)	source	Table 2
Particle voidage	0.35	source	Table 2
Particle diameter	0.0015 m	source	Table 2, particle radius 7.5e-4 m
Thermal conductivity	0.5 W/(m K)	repo deck/test	Not in source; value used by ferre_2026.cpp

No tabulated source data (the source gives its equilibrium data only as plots, which are not digitised).

Used by example decks: none. No bundled example deck uses this entry.

Extended concentration-form DSL (Eq. 5). Constant LDF 46.7 1/s from Table 2 (as in ferre_2026.cpp, test MIL160Al).
Fit temperatures (313-373 K) lie above ambient; curves below 313 K are extrapolations.

MOF-508b¶

Material id: mof-508b · Family: MOF · Recommended: MOF-508b. The only entry for this material.

MOF-508b¶

Recommended · Material: MOF-508b · Applications: biogas upgrading · Library key: mof_508b · File: mof_508b.json

Source unknown - legacy entry. The generating unit test (AdsorbentTest.MOF508b_CO2CH4_ExtendedSingleSiteLangmuir) sits under a comment pointing to Santos et al. 2010 / Wu et al. 2015 (J. Clean. Prod. 101, 251-261), but the values have not been verified against either.

Component	Isotherm	Parameters	T range of fit	P range of fit	Data quality	Ref.
CarbonDioxide	Extended Single Site Langmuir	m1 = 11.1; b1 = 1.2e-6; q1 = 18800	not stated	not stated	unknown (legacy)	unknown
Methane	Extended Single Site Langmuir	m1 = 5.25; b1 = 1.2e-6; q1 = 3650	not stated	not stated	unknown (legacy)	unknown

Fit ranges. CarbonDioxide: Unknown. Methane: Unknown.

Quantity	Value	Provenance	Reference
Heat of adsorption, CarbonDioxide	18.8 kJ/mol	unknown	unverified
Heat of adsorption, Methane	3.65 kJ/mol	unknown	unverified
Particle density	1492 kg/m3	unknown	unverified
Heat capacity	760 J/(kg K)	unknown	unverified
Particle voidage	0.35	engine default	engine default
Particle diameter	—	unknown	not recorded
Thermal conductivity	0.15 W/(m K)	unknown	unverified

No tabulated source data (the source gives its equilibrium data only as plots, which are not digitised).

Used by example decks: none. No bundled example deck uses this entry.

Incomplete entry. Missing or unverified: doi, T_range_K (CarbonDioxide), P_range_Pa (CarbonDioxide), T_range_K (Methane), P_range_Pa (Methane), heat_of_adsorption (CarbonDioxide), heat_of_adsorption (Methane), particle_density, heat_capacity, particle_diameter.

TIFSIX-3-Ni¶

Material id: tifsix-3-ni · Family: MOF · Recommended: TIFSIX-3-Ni. The only entry for this material.

TIFSIX-3-Ni¶

Recommended · Material: TIFSIX-3-Ni (fluorinated hybrid ultramicroporous MOF) · Applications: direct air capture (DAC) · Library key: tifsix_3_ni_low2024 · File: tifsix_3_ni_low2024.json

Sources

Low, M.-Y.A., Danaci, D., Azzan, H., Jiayi, A.L., Yong, G.W.S., Itskou, I., Petit, C. (2024). Physicochemical Properties, Equilibrium Adsorption Performance, Manufacturability, and Stability of TIFSIX-3-Ni for Direct Air Capture of CO2. Energy & Fuels 38, 11947-11965 (incl. Supporting Information and AIF data files). doi:10.1021/acs.energyfuels.4c01368 — Table 1 (CO2 DSL, N2 SSL; eqs 7-9), Table 5 (pellet densities and porosity), Section 3.1 + eq 6 (heat capacity), Sections 2.6 and 3.2.1-3.2.2 (isotherm temperatures and range); SI zip ef4c01368_si_002 (AIF isotherm data)

Component	Isotherm	Parameters	T range of fit	P range of fit	Data quality	Ref.
CarbonDioxide	Dual Site Langmuir	m1 = 0.38737; b1 = 3.4932e-10; q1 = 29256; m2 = 1.873; b2 = 1.22e-12; q2 = 59798	288.15–393.15 K	0–1 bar	measured, data tabulated	Table 1 (DSL, eqs 7-9)
Nitrogen	Single Site Langmuir	m1 = 1.7934; b1 = 1.9277e-10; q1 = 21175	288.15–308.15 K	0–1 bar	measured, data tabulated	Table 1 (SSL)

Fit ranges. CarbonDioxide: Volumetric CO2 isotherms at 15, 25, 35, 60, 70, 80 and 120 C up to 1 bar on the powder (Section 3.2.1). Nitrogen: Volumetric N2 isotherms at 15, 25 and 35 C up to 1 bar (Section 3.2.2).

Quantity	Value	Provenance	Reference
Heat of adsorption, CarbonDioxide	not set (0)	not stated	Not stated in source as a single value (checked: Low 2024 Table 1, DSL site energies only, and Fig. 5, isosteric heat vs loading shown graphically). Left unset (0) - set it before a non-isothermal run.
Heat of adsorption, Nitrogen	21.175 kJ/mol	source	Table 1, -dU of the SSL fit (internal energy of adsorption)
Particle density	810 kg/m3	source	Table 5, rho_pellet (binderless pellet, batch 5; the isotherms were measured on the powder)
Skeletal density	1260 kg/m3	source	Table 5, rho_skeletal
Heat capacity	1123.11 J/(kg K)	derived	Eq 6, c_p = a (T+273.15)^-2 + b (T+273.15) - c with a = 1.077e5 J C/g, b = 5.65e-3 J/(g C2), c = 1.773 J/(g C) (Section 3.1), evaluated at 25 C; the DSC data span 25-160 C (1.06-1.25 J/(g C))
Particle voidage	0.36	source	Table 5, eps_pellet
Particle diameter	—	not stated	Not stated in source as a process particle size (checked: Low 2024 Sections 2.2.3, 2.4 and 2.8; ~4 mm pellet pieces were cut for porosimetry and 1-2 mm granules for cycling tests)
Thermal conductivity	0.5 W/(m K)	engine default	Not stated in source (checked: Low 2024 Tables 1 and 5, Sections 2-3 and Supporting Information); engine default

Tabulated source data (stored in library.json)

Component	Points	Temperatures [K]	Quantity	Data	Transcribed from
CarbonDioxide	330	288.15, 298.15, 308.15, 333.15, 343.15, 353.15, 393.15	as measured	measured	SI ef4c01368_si_002.zip, folder 'isotherms for fitting': CO2-15C-batch5.aif, CO2-25C-batch5.aif, CO2-35C-batch5.aif, CO2-60C-batch5.aif, CO2-70C-batch5.aif, CO2-80C-batch5.aif, CO2-120C-batch5.aif (adsorption branch)
Nitrogen	60	288.15, 298.15, 308.15	as measured	measured	SI ef4c01368_si_002.zip, folder 'isotherms for fitting': N2-15C-batch5.aif, N2-25C-batch5.aif, N2-35C-batch5.aif (adsorption branch)

CarbonDioxide: Volumetric (Micromeritics 3Flex) adsorption points on TIFSIX-3-Ni powder (batch 5) from the AIF files the authors provide as the fitting data set (Section 2.6, Table 1). Desorption branches omitted.
Nitrogen: Volumetric (Micromeritics 3Flex) adsorption points on TIFSIX-3-Ni powder (batch 5) from the AIF files the authors provide as the fitting data set (Section 2.6, Table 1). Desorption branches omitted.

Used by example decks: none. No bundled example deck uses this entry.

CO2: pressure-form dual-site Langmuir; N2: single-site Langmuir. The two were fitted independently (no shared saturation capacity), so they are stored as non-competitive unary isotherms.
Check: the CO2 DSL gives 1.11 mmol/g at 0.4 mbar and 25 C, the value quoted in Section 3.2.1.
H2O (universal isotherm model, Table 1) is not included: the engine does not support it.

Lewatit VP OC 1065¶

Material id: lewatit-vp-oc-1065 · Family: amine · Recommended: Lewatit VP OC 1065. The only entry for this material.

Lewatit VP OC 1065¶

Recommended · Material: Lewatit VP OC 1065 (amine-functionalised polystyrene-divinylbenzene resin) · Applications: direct air capture (DAC) · Library key: lewatit_vp_oc_1065_low2023 · File: lewatit_vp_oc_1065_low2023.json

Sources

Low, M.-Y.A., Danaci, D., Azzan, H., Woodward, R.T., Petit, C. (2023). Measurement of Physicochemical Properties and CO2, N2, Ar, O2, and H2O Unary Adsorption Isotherms of Purolite A110 and Lewatit VP OC 1065 for Application in Direct Air Capture. Journal of Chemical & Engineering Data 68, 3499-3511 (incl. Supporting Information and AIF data files). doi:10.1021/acs.jced.3c00401 — Table 7 (td-Toth CO2), Table 8 (SSL N2), eqs 7-11 and 15, Table 5 (densities, particle porosity), Table 6 + eq 7 (heat capacity), Table 10 (limiting heats); SI zip files je3c00401_si_002/003 (AIF isotherm data)

Component	Isotherm	Parameters	T range of fit	P range of fit	Data quality	Ref.
CarbonDioxide	Toth 2	q_sat = 3; x = 0.7; T_0 = 298.15; b0 = 0.0381961; dH0 = 70100; w0 = 0.431; alpha = 1.4e-10	288.15–393.15 K	0–1 bar	measured, data tabulated	Table 7 (td-Toth, eqs 8-11)
Nitrogen	Single Site Langmuir	m1 = 0.315; b1 = 5.06e-11; q1 = 20300	288.15–308.15 K	0–1 bar	measured, data tabulated	Table 8 (SSL, eq 15)

Fit ranges. CarbonDioxide: Volumetric CO2 isotherms at 288-393 K up to 100 kPa (Section 3.2.1). The authors report that td-Toth does not fit their data well at 288-308 K and propose a chemi-physisorption model the engine does not support (Figure 5). Nitrogen: Volumetric N2 isotherms at 288, 298 and 308 K up to 100 kPa (Section 3.2.2).

Quantity	Value	Provenance	Reference
Heat of adsorption, CarbonDioxide	70.1 kJ/mol	source	Table 7, -dH of the td-Toth fit (the limiting heat from the virial analysis is 107 +/- 8 kJ/mol, Table 10)
Heat of adsorption, Nitrogen	20.3 kJ/mol	source	Table 8, -dH of the SSL fit (Table 10 limiting heat: 16 +/- 8 kJ/mol)
Particle density	744 kg/m3	source	Table 5, rho_particle (dried resin)
Skeletal density	1123.1 kg/m3	source	Table 5, rho_skeletal
Heat capacity	1307.44 J/(kg K)	derived	Eq 7, c_p = a T^-2 + b T - c with Table 6 (a = -3.23e4 J K/g, b = 0.00227 J/(g K2), c = -0.994 J/(g K)) evaluated at 298.15 K; the DSC data span 298-393 K (Section 3.1.2)
Particle voidage	0.338	source	Table 5, eps_particle
Particle diameter	—	not stated	Not stated in source as a single value (checked: Low 2023 Section 3.1.1, which quotes 0.3-1.2 mm bead sizes from the manufacturers' data sheets)
Thermal conductivity	0.5 W/(m K)	engine default	Not stated in source (checked: Low 2023 Tables 1, 5, 6 and Supporting Information); engine default

Tabulated source data (stored in library.json)

Component	Points	Temperatures [K]	Quantity	Data	Transcribed from
CarbonDioxide	324	288.15, 298.15, 308.15, 333.15, 343.15, 353.15, 393.15	as measured	measured	SI je3c00401_si_002.zip: Lewatit_CO2_288K.aif, Lewatit_CO2_298K.aif, Lewatit_CO2_308K.aif, Lewatit_CO2_333K.aif, Lewatit_CO2_343K.aif, Lewatit_CO2_353K.aif, Lewatit_CO2_393K.aif (adsorption branch)
Nitrogen	60	288.15, 298.15, 308.15	as measured	measured	SI je3c00401_si_002.zip: Lewatit_N2_288K.aif, Lewatit_N2_298K.aif, Lewatit_N2_308K.aif (adsorption branch)

CarbonDioxide: Volumetric (Micromeritics 3Flex) adsorption points as tabulated in the authors' AIF files; these are the data the td-Toth/SSL parameters were fitted to (Section 3.2). Desorption branches omitted.
Nitrogen: Volumetric (Micromeritics 3Flex) adsorption points as tabulated in the authors' AIF files; these are the data the td-Toth/SSL parameters were fitted to (Section 3.2). Desorption branches omitted.

Used by example decks: none. No bundled example deck uses this entry.

CO2 uses the engine's temperature-dependent Toth (TOTH_2). The paper writes b(T) = b0 exp(-dH/(R T)) with an absolute b0 (Table 7, kPa^-1); the engine references b0 to T0, so the stored b0 = b0_paper exp(-dH/(R T0)) with dH = -70.1 kJ/mol and T0 = 298.15 K, i.e. the affinity at T0 (exact re-parameterisation, see core/test/unit/test_adsorbent_library_sources.cpp).
N2 is a non-competitive single-site Langmuir (unary fit as reported); CO2-N2 competition is not modelled.
H2O (GAB, Table 9) is not included: the engine has no GAB isotherm.

Purolite A110¶

Material id: purolite-a110 · Family: amine · Recommended: Purolite A110. The only entry for this material.

Purolite A110¶

Recommended · Material: Purolite A110 (amine-functionalised polystyrene-divinylbenzene resin) · Applications: direct air capture (DAC) · Library key: purolite_a110_low2023 · File: purolite_a110_low2023.json

Sources

Low, M.-Y.A., Danaci, D., Azzan, H., Woodward, R.T., Petit, C. (2023). Measurement of Physicochemical Properties and CO2, N2, Ar, O2, and H2O Unary Adsorption Isotherms of Purolite A110 and Lewatit VP OC 1065 for Application in Direct Air Capture. Journal of Chemical & Engineering Data 68, 3499-3511 (incl. Supporting Information and AIF data files). doi:10.1021/acs.jced.3c00401 — Table 7 (td-Toth CO2), Table 8 (SSL N2), eqs 7-11 and 15, Table 5 (densities, particle porosity), Table 6 + eq 7 (heat capacity), Table 10 (limiting heats); SI zip files je3c00401_si_002/003 (AIF isotherm data)

Component	Isotherm	Parameters	T range of fit	P range of fit	Data quality	Ref.
CarbonDioxide	Toth 2	q_sat = 3.74; x = 0.3; T_0 = 298.15; b0 = 0.0649333; dH0 = 70100; w0 = 0.401; alpha = 1.43e-4	288.15–393.15 K	0–1 bar	measured, data tabulated	Table 7 (td-Toth, eqs 8-11)
Nitrogen	Single Site Langmuir	m1 = 0.0419; b1 = 7.56e-10; q1 = 18650	288.15–308.15 K	0–1 bar	measured, data tabulated	Table 8 (SSL, eq 15)

Fit ranges. CarbonDioxide: Volumetric CO2 isotherms at 288-393 K up to 100 kPa (Section 3.2.1). The authors report that td-Toth does not fit their data well at 288-308 K and propose a chemi-physisorption model the engine does not support (Figure 5). Nitrogen: Volumetric N2 isotherms at 288, 298 and 308 K up to 100 kPa (Section 3.2.2).

Quantity	Value	Provenance	Reference
Heat of adsorption, CarbonDioxide	70.1 kJ/mol	source	Table 7, -dH of the td-Toth fit (the limiting heat from the virial analysis is 104 +/- 9 kJ/mol, Table 10)
Heat of adsorption, Nitrogen	18.65 kJ/mol	source	Table 8, -dH of the SSL fit (Table 10 limiting heat: 13 +/- 13 kJ/mol)
Particle density	663 kg/m3	source	Table 5, rho_particle (dried resin)
Skeletal density	1147.1 kg/m3	source	Table 5, rho_skeletal
Heat capacity	1327.14 J/(kg K)	derived	Eq 7, c_p = a T^-2 + b T - c with Table 6 (a = -5.86e4 J K/g, b = 0.000994 J/(g K2), c = -1.69 J/(g K)) evaluated at 298.15 K; the DSC data span 298-393 K (Section 3.1.2)
Particle voidage	0.422	source	Table 5, eps_particle
Particle diameter	—	not stated	Not stated in source as a single value (checked: Low 2023 Section 3.1.1, which quotes 0.3-1.2 mm bead sizes from the manufacturers' data sheets)
Thermal conductivity	0.5 W/(m K)	engine default	Not stated in source (checked: Low 2023 Tables 1, 5, 6 and Supporting Information); engine default

Tabulated source data (stored in library.json)

Component	Points	Temperatures [K]	Quantity	Data	Transcribed from
CarbonDioxide	319	288.15, 298.15, 308.15, 333.15, 343.15, 353.15, 393.15	as measured	measured	SI je3c00401_si_003.zip: Purolite_CO2_288K.aif, Purolite_CO2_298K.aif, Purolite_CO2_308K.aif, Purolite_CO2_333K.aif, Purolite_CO2_343K.aif, Purolite_CO2_353K.aif, Purolite_CO2_393K.aif (adsorption branch)
Nitrogen	60	288.15, 298.15, 308.15	as measured	measured	SI je3c00401_si_003.zip: Purolite_N2_288K.aif, Purolite_N2_298K.aif, Purolite_N2_308K.aif (adsorption branch)

CarbonDioxide: Volumetric (Micromeritics 3Flex) adsorption points as tabulated in the authors' AIF files; these are the data the td-Toth/SSL parameters were fitted to (Section 3.2). Desorption branches omitted.
Nitrogen: Volumetric (Micromeritics 3Flex) adsorption points as tabulated in the authors' AIF files; these are the data the td-Toth/SSL parameters were fitted to (Section 3.2). Desorption branches omitted.

Used by example decks: none. No bundled example deck uses this entry.

CO2 uses the engine's temperature-dependent Toth (TOTH_2). The paper writes b(T) = b0 exp(-dH/(R T)) with an absolute b0 (Table 7, kPa^-1); the engine references b0 to T0, so the stored b0 = b0_paper exp(-dH/(R T0)) with dH = -70.1 kJ/mol and T0 = 298.15 K, i.e. the affinity at T0 (exact re-parameterisation, see core/test/unit/test_adsorbent_library_sources.cpp).
N2 is a non-competitive single-site Langmuir (unary fit as reported); CO2-N2 competition is not modelled.
H2O (GAB, Table 9) is not included: the engine has no GAB isotherm.

APDES-NFC¶

Material id: apdes-nfc · Family: amine · Recommended: APDES-NFC. The only entry for this material.

APDES-NFC¶

Recommended · Material: APDES-NFC (amine-functionalised nanofibrillated cellulose) · Applications: direct air capture · Library key: apdes_nfc_stampi2020 · File: apdes_nfc_stampi2020.json

Sources

Stampi-Bombelli, V., van der Spek, M., Mazzotti, M. (2020). Analysis of direct capture of CO2 from ambient air via steam-assisted temperature-vacuum swing adsorption. Adsorption 26, 1183-1197. doi:10.1007/s10450-020-00249-w — Table 2 (temperature-dependent Toth, dry CO2), Table 1 (densities, particle size, Cs, dH, k), Eqs. 7-10, Section 2.2.1
Stampi-Bombelli, V., van der Spek, M., Mazzotti, M. (2022). Correction to: Analysis of direct capture of CO2 from ambient air via steam-assisted temperature-vacuum swing adsorption. Adsorption 28, 105. doi:10.1007/s10450-021-00351-7 — corrected b0 = 70.7 kPa^-1 (replaces the value printed in Table 2)

Component	Isotherm	Parameters	T range of fit	P range of fit	Data quality	Ref.
CarbonDioxide	Toth 2	q_sat = 2.38; x = 0; T_0 = 296; b0 = 0.0707; dH0 = 57047; w0 = 0.4148; alpha = -1.606	296–343 K	not stated	fitted to other authors' data	Table 2 + correction

Fit ranges. CarbonDioxide: P range: Not stated in source (checked: Stampi-Bombelli 2020 Section 2.2.1 and Table 2; the CO2 partial-pressure range of the Gebald et al. 2014 data is shown only in Fig. 1b) CarbonDioxide: Dry CO2 data of Gebald et al. 2014 at 296-343 K (Section 2.2.1); the partial-pressure range is shown only in Fig. 1b.

Quantity	Value	Provenance	Reference
Heat of adsorption, CarbonDioxide	57 kJ/mol	source	Table 1, dH_CO2 = -57 kJ/mol
Particle density	61 kg/m3	source	Table 1
Skeletal density	1590 kg/m3	source	Table 1, material density
Heat capacity	2070 J/(kg K)	source	Table 1
Particle voidage	0.961635	derived	1 - rho_p / rho_mat = 1 - 61/1590 (Table 1)
Particle diameter	0.0075 m	source	Table 1
Thermal conductivity	0.5 W/(m K)	engine default	Not in source; engine default

No tabulated source data (the source gives its equilibrium data only as plots, which are not digitised).

Used by example decks: none. No bundled example deck uses this entry.

Engine kind 'Toth 2' implements Eqs. 7-10 exactly: n_s0 = 2.38 mol/kg, chi = 0, T0 = 296 K, b0 = 0.0707 1/Pa (corrected 70.7 kPa^-1), t0 = 0.4148, alpha = -1.606.
Table 2 prints dH0 = -57.047 kJ/mol; Eq. 9 needs the magnitude for the affinity to fall with temperature, so the entry stores dH0 = +57047 J/mol (interpretation of the sign convention).
Dry-gas fit only: the water GAB isotherm and the humid modified-Toth model of the paper are not available in the engine.
Includes the Table 1 LDF constant k_CO2 = 2e-4 1/s.

Triamine-grafted alumina¶

Material id: triamine-alumina · Family: amine · Recommended: Triamine-grafted alumina. The only entry for this material.

Triamine-grafted alumina¶

Recommended · Material: Triamine-grafted gamma-alumina pellets (amine-functionalised alumina) · Applications: direct air capture (DAC) · Library key: triamine_alumina_grossmann2025 · File: triamine_alumina_grossmann2025.json

Sources

Grossmann, Q., Saenz-Cavazos, P.A., Ferru, N., Williams, D.R., Mazzotti, M. (2025). Measuring and Modeling Water and Carbon Dioxide Adsorption on Amine Functionalized Alumina under Direct Air Capture Conditions. Industrial & Engineering Chemistry Research 64, 7165-7175 (incl. Supporting Information). doi:10.1021/acs.iecr.4c04581 — Table 4 (dry temperature-dependent Toth, eqs 8-11), Table 2 (sorbent properties), Section 2.1.1 (pellet size), Section 3.2.1 and SI Fig. S4 (dry isotherms up to 100 kPa)

Component	Isotherm	Parameters	T range of fit	P range of fit	Data quality	Ref.
CarbonDioxide	Toth 2	q_sat = 1.17; x = 0.49; T_0 = 308; b0 = 2.96; dH0 = 77800; w0 = 0.25; alpha = 0.19	288.15–373.15 K	0–1 bar	measured, fit only	Table 4 (dry Toth, eqs 8-11)

Fit ranges. CarbonDioxide: Volumetric dry CO2 isotherms at 15, 25, 35 and 100 C up to 100 kPa (Section 3.2.1, SI Fig. S4); the authors note the 95% CI of b0 is very large.

Quantity	Value	Provenance	Reference
Heat of adsorption, CarbonDioxide	77.8 kJ/mol	source	Table 4, dH = -77.8 kJ/mol of the Toth fit
Particle density	1200 kg/m3	engine default	Not stated in source (checked: Grossmann 2025 Table 2, Sections 2.1-2.2 and Supporting Information; the sorbent is characterised in their ref 34); engine default
Heat capacity	500 J/(kg K)	engine default	Not stated in source (checked: Grossmann 2025 Table 2, Sections 2.1-2.2 and Supporting Information; the sorbent is characterised in their ref 34); engine default
Particle voidage	0.35	engine default	Not stated in source (checked: Grossmann 2025 Table 2, Sections 2.1-2.2 and Supporting Information; the sorbent is characterised in their ref 34); engine default
Thermal conductivity	0.5 W/(m K)	engine default	Not stated in source (checked: Grossmann 2025 Table 2, Sections 2.1-2.2 and Supporting Information; the sorbent is characterised in their ref 34); engine default
Particle diameter	0.003 m	source	Section 2.1.1: cylindrical Saint-Gobain SA6176 alumina pellets, 3 mm diameter and ~3 mm long

No tabulated source data (the source gives its equilibrium data only as plots, which are not digitised).

Used by example decks: none. No bundled example deck uses this entry.

Eqs 8-11 are exactly the engine's TOTH_2 form (b0 referenced to T0 = 308 K), so Table 4 is used as printed (b0 = 2.96e3 kPa^-1 = 2.96 1/Pa).
Only the dry CO2 isotherm is included; the humid co-adsorption models (WADST, CATSO) and the GAB water isotherm are not supported by the engine.
The material is an amine-functionalised alumina; no plain activated-alumina source with an engine-supported model was found.