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NLDFT - DFT Models

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

 

 

 

 

 

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


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