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NLDFT - DFT Models

Non-local density functional theory (NLDFT) models are used to determine the porosity of a sample – pore size and pore size distribution – from measured gas adsorption isotherms. Here we provide simple, easy to understand answers to frequently asked questions relating to this topic, supplying the background understanding needed for effective application of this powerful mathematical tool.

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DFT MODELS - The table below lists the NLDFT models currently available. Those with asterisks (*) were included in the software shipped with Micromeritics’ DataMaster, ASAP 2020, ASAP 2420, TriStar 3020, and Gemini 2390 product. The other models can be downloaded and incorporated with those already in your NLDFT model library. You must be a registered customer to acquire these software updates. Model download Instructions. Model download instructions.

The theoretical works upon which each model is based is referenced by a number corresponding to a publication listed in the DFT Model References page.

New models will be added to this list on a regular basis. Please contact us if you have a suggestion for a new model.

Italian Translation

NLDFT Model Table

Model # 225	N₂@77, Carbon Cylinder Pores, SWNT, NLDFT	01/06/2011
Model # 226	N₂@77, Carbon Cylinder Pores, MWNT, NLDFT	01/06/2011
Model # 227	Ar@87, Carbon Cylinder Pores, SWNT, NLDFT	01/06/2011
Model # 228	Ar@87, Carbon Cylinder Pores, MWNT, NLDFT	01/06/2011
Model # 229	Ar@77, Zeolites H-Form, NLDFT	01/06/2011
Model # 230	Ar@77, Zeolites Me-Form, NLDFT	01/06/2011
Model # 250	CO2@273-Carbon Slit Pores, 10 atm,NLDFT	04/09/2017
Model # 251	Ar@87-Zeolites, H-Form, NLDFT	04/09/2017
Model # 252	Ar@87-Zeolites, Me-Form, NLDFT	04/09/2017
Model # 255	HS-2D-NLDFT, Carbon, N2, 77	04/09/2017
Model # 410	HS-2D-NLDFT, Carbon, O2, 77 (Reference)	03/20/2019
Model # 420	HS-2D-NLDFT, Carbon, Ar, 87 (Reference)	03/20/2019
Model # 600	MOF1-Ar Cylindrical Mesopores, 2D-NLDFT (Reference)	03/20/2019
Model # 610	HS-2D-NLDFT, Cylindrical Oxide, Ar, 87 (Reference)	03/20/2019

Material	Fluid, Temp	Adsorbent Model	Molecular Theory and References	Application
Carbon	Ar, 77K	Infinite Slit	NLDFT [2, 3]	PSD of carbon microporous and mesoporous materials with pores from 3.5 to 120 Å. Assumption: Infinit slit pore model. This model can be applied to adsorption data measured up to saturation/sublimation pressure (203 torr)
Carbon	N₂, 87K	Infinite Slit	NLDFT [2, 3]	PSD of carbon microporous and mesoporous materials with pores from 3.5 to 1000 Å. Assumption: Infinit slit pore model. This model can be applied to adsorption data measured up to saturation (2130 torr)
Carbon	Ar, 87K	2D - Disc, AR*=6	2D-NLDFT [ 1 , 2, 3 ]	PSD*** of carbon microporous materials with pores from 3.5 to 250 Å. Assumption: 2D model of finite slit pores having a diameter-to-width aspect ratio of 6.
Carbon	Ar, 87K	2D - Disc, AR*=12	2D-NLDFT [ 1 , 2, 3 ]	PSD of carbon microporous materials with pores from 3.5 to 250 Å. Assumption: 2D model of finite slit pores having a diameter-to-width aspect ratio of 12.
Carbon	Ar, 87K	Infinite Slit	NLDFT [ 2 , 3 ]	PSD of carbon microporous and mesoporous materials with pores from 3.5 to 1000 Å. Assumption: infinite slit pore model
Carbon	N₂, 77K	2D - Disc, AR*=6	2D-NLDFT [ 1 , 2, 3 ]	PSD of carbon microporous materials with pores from 3.5 to 250 Å. Assumption: 2D model of finite slit pores having a diameter-to-width aspect ratio of 6.
Carbon	N₂, 77K	2D - Disc, AR*=12	2D-NLDFT (1, 2, 3]	PSD of carbon microporous materials with pores from 3.5 to 250 Å. Assumption: 2D model of finite slit pores having a diameter-to-width aspect ratio of 12.
Carbon	N₂, 77K	Infinite Slit	NLDFT [2, 3]	PSD of carbon microporous and mesoporous materials with pores from 3.5 to 1000 Å. Assumption: infinite slit pore model
Carbon**	N₂, 77K	Infinite Slit	NLDFT [ 5, 6, 7, 8]	PSD of carbonaceous materials with pores from 3.5 to 3000 Å
Carbon**	Ar, 87K	Infinite Slit	NLDFT [5, 6, 7, 8 ]	PSD of carbonaceous materials with pores from 3.5 to 3000 Å
Carbon**	CO₂, 273K	Infinite Slit	NLDFT [2, 3]	PSD of carbonaceous materials with pores from 3.5 to 10 Å
Zeolite**	N₂, 77K	Cylinder	NLDFT [6, 8 ]	PSD of oxides and Na, Ca, K exchanged zeolites
Zeolite**	N₂, 77K	Cylinder	NLDFT [2, 3, 9 ]	PSD of oxides and H and NH exchanged zeolites
Zeolite**	Ar, 87K	Cylinder	NLDFT [2, 3, 9 ]	PSD of oxides and H and NH exchanged zeolites
Pillard clay**	N₂, 77K	Window	NLDFT [ 10, 11, 12, 13 ]	PSD of pillared clays
All**	N₂, 77K	Solid surface	NLDFT [6 ]	Surface energy distribution for materials containing no micropores or small mesopores.
All**	Ar, 87K	Solid surface	NLDFT [6 ]	Surface energy distribution for materials containing no micropores or small mesopores.