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 [email protected] on Carbon Finite Slit Pores, As=4
MOD202.DF2 [email protected] 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 [email protected] on Carbon Finite Slit Pores, As=12
MOD207.DF2 [email protected] on Carbon Finite Slit Pores, As=12
MOD225.DF2 [email protected] Cylindrical Pores, SWNT
MOD226.DF2 [email protected] Cylindrical Pores, MWNT
MOD227.DF2 [email protected] Cylindrical Pores, SWNT
MOD228.DF2 [email protected] Cylindrical Pores, MWNT
MOD229.DF2 [email protected], H-Form
MOD230.DF2 [email protected], Me-Form
MOD241.DF2 GCMC CO2 carbon slit
MOD250.DF2 [email protected] Slit Pores, 10 atm
MOD251.DF2 [email protected]Zeolites, H-Form
MOD252.DF2 [email protected], Me-Form
MOD255.DF2 [email protected] in Carbon Pores with Heterogeneous Surface
mod400.df3 [email protected]
mod410.DF2 O2 @ 77 in Carbon Pores with Heterogeneous Surface
mod420.DF2 Ar @ 87 in Carbon Pores with Heterogeneous Surface
mod425.DF2 [email protected] 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 [email protected] in Carbon Meso-pores with Curved Cylindrical Surface
mod600.DF2 [email protected] MOF
mod610.DF2 [email protected] 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 [email protected] 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

23 ]

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

23 ]

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

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

23 ]

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

(123]

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

[23]

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