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’ 3Flex, ASAP series, TriStar 3030, Gemini 2390 and MicroActive.  The other models can be downloaded and incorporated with those already in your NLDFT model library.

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.

 

NLDFT  Model Table

 

Model Number	Model Description
No result
mod000.df2	N2 @ 77K on Carbon, Slit Pores
mod001.df2	AR @ 87 on Carbon, Slit Pores
mod003.df2	N2 @ 77K, Surface Energy Distribution
mod010.df2	N2 @ 77K, Cylindrical Pores in an Oxide Surface
mod011.df2	CO2 @ 273 on Carbon, Slit Pores
mod012.df2	AR @ 87K, Surface Energy Distribution
mod013.df2	Tarazona NLDFT, Cylindrical Pores, Esf = 30.0K
mod014.df2	Cylindrical Pores in Pillared Clay
mod015.df2	Argon in Cylindrical Pores, Oxide Surface
MOD023.DF2	Ar @ 77 on Carbon Slit Pores
MOD024.DF2	N2 @ 87 on Carbon Slit Pores
MOD102.DF2	Argon on Zeolite at 77 Kelvin, cylinder
MOD200.DF3	N2 @ 77 on Carbon Slit Pores
MOD201.DF2	N2@77 on Carbon Finite Slit Pores, As=4
MOD202.DF2	N2@77 on Carbon Finite Slit Pores, As=6
MOD203.DF2	Ar @ 87 on Carbon Slit Pores
MOD204.DF2	Ar @ 87 on Carbon Finite Slit Pores, As=4
MOD205.DF2	Ar @ 87 on Carbon Finite Slit Pores, As=6
MOD206.DF2	N2@77 on Carbon Finite Slit Pores, As=12
MOD207.DF2	Ar@87 on Carbon Finite Slit Pores, As=12
MOD225.DF2	N2@77-Carbon Cylindrical Pores, SWNT
MOD226.DF2	N2@77-Carbon Cylindrical Pores, MWNT
MOD227.DF2	Ar@87-Carbon Cylindrical Pores, SWNT
MOD228.DF2	Ar@87-Carbon Cylindrical Pores, MWNT
MOD229.DF2	Ar@77-Zeolites, H-Form
MOD230.DF2	Ar@77-Zeolites, Me-Form
MOD241.DF2	GCMC CO2 carbon slit
MOD250.DF2	CO2@273-Carbon Slit Pores, 10 atm
MOD251.DF2	Ar@87-Zeolites, H-Form
MOD252.DF2	Ar@87-Zeolites, Me-Form
MOD255.DF2	N2@77 in Carbon Pores with Heterogeneous Surface
mod400.df3	CO2@273-Carbon
mod410.DF2	O2 @ 77 in Carbon Pores with Heterogeneous Surface
mod420.DF2	Ar @ 87 in Carbon Pores with Heterogeneous Surface
mod425.DF2	CO2@273 in Carbon Pores with Heterogeneous Surface
mod430.DF2	H2 @ 77 in Carbon Pores with Heterogeneous Surface
mod440.DF2	N2 @ 77 in ZTC Carbon Pores with Curved Cylindrical Surface
mod450.DF2	N2@77 in Carbon Meso-pores with Curved Cylindrical Surface
mod600.DF2	Ar@87 MOF
mod610.DF2	Ar@87-Oxide Pores with Heterogeneous Surface
mod004.df2	N2 @ 77K, Slit Pore, Halsey Thickness Curve
mod005.df2	N2 @ 77K, Cylinder Pore, Halsey Thickness Curve
mod006.df2	N2 @ 77K, Slit Pore, Harkins and Jura Model
mod007.df2	N2 @ 77K, Cylinder Pore, Harkins and Jura Model
mod008.df2	N2 @ 77K, Slit Pore, Broekhoff – de Boer Model
mod009.df2	N2 @ 77K, Cylinder Pore, Broekhoff – de Boer Model
MOD101.DF2	Argon on Carbon at 77 Kelvin, slit like pores
MOD110.DF2	2D-NLDFT, N2-Carbon Finite Pores, As=6
MOD111.DF2	2D-NLDFT, N2-Carbon Finite Pores, Aspect=4
MOD112.DF2	NLDFT(SD3), N2-77-Carbon Slit Pores
MOD200.DF2	N2 @ 77 on Carbon Slit Pores
MOD240.DF2	CO2@273-Carbon Slit Pores, 0-10 atm

 

 

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.

 

*   AR is the diameter-to-width aspect ratio

** Distributed with original DFT software

*** PSD = Pore Size Distribution