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.
|
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
|
|
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