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DFT MODELS LIBRARY OF DFT AND GCMC METHODS IN QUANTACHROME'S DATA REDUCTION SOFTWARE

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DFT/GCMC Kernel Files

Application Pore Size Range[nm]

Examples
1 NLDFT– N2 - carbon equilibrium transition kernel at 77K based on a slit-pore model.
0.35 - 40nm
Activated carbons, activated carbon fibers, novel micro/mesoporous carbons of type CMK-1 etc.
2 NLDFT- N2 -carbon equilibrium transition kernel at 77K based on a cylindrical pore model.
0.35 - 40nm
Novel micro/mesoporous carbons(e.g. CMK-3, carbon nanotubes, carbon aerogels) etc.
3 NLDFT– N2 - carbon equilibrium transition kernel at 77K based on a slit-pore model for pore widths < 2nm, and a cylindrical model for pore widths > 2nm
0.35 - 40nm
Novel micro/mesoporous carbons (some CMK’s), certain activated carbons.
4 NLDFT– N2 – silica equilibrium transition kernel at 77K based on a cylindrical pore model.
0.35 - 100nm
Siliceous materials, e.g.some types of silica gels, porous glasses, MCM-41, SBA-15, MCM-48 and other adsorbents which show type H1 sorption hysteresis.
5 NLDFT-N2 -silica adsorption branch kernel at 77K based on a cylindrical pore model for pores of diameter <5nm, and spherical pores of diameter > 5nm.
0.35 - 40nm
Novel siliceous materials with hierachically ordered pore structure, SBA-16 silica, some types of porous glasses and some types of silica gels.
6 NLDFT– N2 - silica adsorption branch kernel at 77K based on a cylindrical pore model.
0.35 - 100nm
Siliceous materials such as controlled pore glasses, MCM-41, SBA-15, MCM-48 and others. Produces an accurate pore size distribution even in cases of type H2 sorption hysteresis.
7 NLDFT–Ar zeolite/silica equilibrium transition kernel at 87K based on a cylindrical pore model.
0.35 - 100nm
Zeolites with cylindrical pore channels such as ZSM5, mordenite, and mesoporous siliceous materials e.g., MCM-41, SBA-15, MCM-48, some porous glasses (e.g., CPG) and silica gels which show type H1 sorption hysteresis.
8 NLDFT – Ar-zeolite/silica adsorption branch kernel at 87K based on a cylindrical pore model.
0.35 - 100nm
Zeolites with cylindrical pore channels such as ZSM5, mordenite etc., mesoporous siliceous materials such as MCM-41, SBA-15, MCM-48, porous glasses and some silica gels etc. Produces an accurate pore size distribution even in cases of H2 sorption hysteresis.
9 NLDFT – Ar-zeolite/silica equilibrium transition kernel at 87K based on a spherical pore model (pore diameter < 2nm) and cylindrical pore model (pore diameter > 2 nm).
0.35 - 100nm
Zeolites with cage-like structures such as Faujasite, 13X, and mesoporous silica materials (e.g., MCM-41, SBA-15, porous glasses and some silica gels which show H1 sorption hysteresis).
10 NLDFT – Ar-zeolite/silica adsorption branch kernel at 87K based on a spherical pore model (pore diameter < 2 nm) and cylindrical pore model (pore diameter > 2 nm).
0.35 - 100nm
Zeolites with cage-like structures such as Faujasite, 13X, and mesoporous silica materials (e.g., MCM-41, SBA-15, controlled pore glasses and others). Produces an accurate pore size distribution even in cases of H2 sorption hysteresis.
11 NLDFT -Ar-carbon equilibrium transition kernel at 87K based on a cylindrical pore model.
0.35 - 40nm
Novel micro/mesoporous carbons (e.g., CMK-3), carbon nanotubes, carbon aerogels and others.
12 NLDFT – Ar - carbon equilibrium transition kernel at 77K based on a slit-pore model.
0.35 - 7nm
Activated carbons,activated carbon fibers, novel micro/mesoporous carbons of type CMK-1 and others.
13 NLDFT – Ar - carbon equilibrium transition kernel at 87K based on a slit-pore model.
0.35 - 40nm
Activated carbons, activated carbon fibers, novel micro/mesoporous carbons of type CMK-1 and others.
14 NLDFT - CO2 - carbon equilibrium transition kernel at 273K based on a slit-pore model.
0.35 - 1.5nm
Ultra-microporous activated carbons, activated carbon fibers.
15 GCMC-CO2 -carbon equilibrium transition kernel at 273K based on a slit-pore model.
0.35 - 1.5nm
Ultra-microporous activated carbons, activated carbon fibers.
16 QSDFT -N2-carbon equilibrium transition kernel at 77K based on a slit-pore model.
0.35 - 40nm
Disordered micro/mesoporous carbons with heterogeneous surface chemistry (eg., activated carbons, activated carbon fibers).
17 QSDFT -Ar-carbon equilibrium transition kernel at 87K based on a slit-pore model.
0.35 - 40nm
Disordered micro/mesoporous carbons with heterogeneous surface chemistry (eg. activated carbons, activated carbon fibers).
18 QSDFT - Ar-carbon equilibrium transition kernel at 87K based on a cylindrical pore model.
0.35 - 40nm
Novel disordered micro/mesoporous carbons with heterogeneous surface chemistry (e.g., doped carbon nanotubes, carbon aerogels, and others).
19 QSDFT - Ar-carbon adsorption branch kernel at 87K based on a cylindrical pore model.
0.35 - 40nm
Novel disordered micro/mesoporous carbons with heterogeneous surface chemistry (e.g., doped carbon nanotubes, carbon aerogels, and others). Allows obtaining an accurate pore size distribution even in case of pore network effects such as pore blocking and cavitation which affect the desorption branch (i.e. materials with type H2 , H3, H4 hysteresis).
20 QSDFT -Ar-carbon adsorption branch kernel at 87K based on a cylindrical pore model (pore diameter < 5 nm) and spherical pore model (pore diameter > 5 nm).
0.35 - 40nm
Templated (e.g., soft and hard templates such a mesoporous molecular sieves) micro/mesoporous carbons with physically and/or chemically heterogeneous surface (e.g., some CMKs). Chemically and physically activated carbons, with hierarchical pore structure. Produces accurate pore size distribution even in case of pore network effects such as pore blocking and cavitation which affect the desorption branch (i.e. materials with type H2, H3, H4 hysteresis).
21 QSDFT - N2 - carbon equilibrium transition kernel at 77 K based on a cylindrical pore model.
0.5 - 50nm
Templated (soft and hard templates such as zeolites, or mesoporous molecular sieves), micro/mesoporous carbons with heterogeneous surfaces. Micro/mesoporous activated carbons. Applicable to materials which exhibit reversible pore condensation and type H1 hysteresis.
22 QSDFT - N2 - carbon adsorption branch kernel at 77 K based on a cylindrical pore model
0.5 - 50nm
Templated (e.g., soft and hard templates such as zeolites, or mesoporous molecular sieves) micro/mesoporous carbons with heterogeneous surfaces. Activated carbons with hierarchical pore structure. Allows obtaining an accurate pore size distribution even in case of pore network effects such as pore blocking and cavitation which affect the desorption branch (i.e. materials with type H2 , H3, H4 hysteresis).
23 QSDFT - N2 - carbon equilibrium transition kernel at 77 K based on a slit-pore model (pore diameter < 2 nm) and a cylindrical pore diameter (pore diameter > 2 nm).
0.4 - 50nm
Templated (e.g., soft and hard templates such a mesoporous molecular sieves) micro /mesoporous carbons with heterogeneous surfaces (e.g. some CMKs). Micro/mesoporous activated carbons. Applicable to materials which exhibit reversible pore condensation and type H1 hysteresis.
24 QSDFT - N2 - carbon adsorption branch kernel at 77 K based on a slit-pore model (pore diameter < 2 nm) and cylindrical pore model (pore diameter > 2 nm).
0.4 - 50nm
Templated (e.g. soft and hard templates such a mesoporous molecular sieves) micro/mesoporous carbons with heterogeneous surface (e.g., some CMKs). Chemically and physically activated carbons, with hierarchical pore structure. Produces accurate pore size distribution even in case of pore network effects such as pore blocking and cavitation which affect the desorption branch (i.e. materials with type H2, H3, H4 hysteresis).
25 QSDFT - N2 - carbon adsorption branch kernel at 77 K based on a cylindrical pore model (pore diameter < 5 nm) and spherical pore model (pore diameter > 5 nm).
0.5 - 50nm
Hierarchically structured micro/mesoporous carbons with heterogeneous surfaces and cage-like/spherical mesopore structure (i.e. carbon synthesized by using nanoparticles, colloidal crystals etc. as templates). Produces an accurate pore size distribution even in case of pore network effects such as pore blocking and cavitation which affect the desorption branch (i.e. materials with type H2 or H3 hysteresis).
26 QSDFT - N2 - adsorption branch kernel at 77 K based on a slit-pore model (pore diameter < 2 nm) and a cylindrical pore model (pore diameter 2-5 nm) and a spherical pore model (pore diameter > 5 nm).
0.4 - 50nm
Micro/mesoporous carbons with heterogeneous surface chemistry and cage-like/spherical mesopore structure such as hierarchically ordered carbons (i.e. carbon synthesized by using nanoparticles, colloidal crystals etc. as templates). Allows obtaining an accurate pore size distribution even in case of pore network effects such as pore blocking and cavitation which affect the desorption branch (i.e. materials with type H2 or H3 hysteresis).
 
NLDFT = non local density functional theory,
QSDFT = quenched solid density functional theory,
GCMC = grand canonical Monte Carlo