Tina Düren

Research Group

• Home
• Research
• People
• Publications
• Teaching
• Contact

 

Department of Chemical Engineering, University of Bath

Surface area program

• Back to main page

• Back to non-orthorhombic program

Calculating the accessible surface area
File containing the simulation parameters

This is an example of an input file for a MOF with an orthorhombic unit cell:

UFF.atoms
IRMOF1.coords
3.681
5000
25.83200 25.83200 25.83200
90. 90. 90.
0.59

And this is an expample of an input file for a MOF with an non-orthorhombic unit cell:

UFF.atoms
Cd121.coords
3.681
5000
25.0960 10.7885 17.5107
90. 128.996 90.
1.5

The first line gives the name of the diameter file containing the atom types and diameters. The second line gives the name of the coordinate file containing the positions of all framework atoms. The third line contains the diameter in Angstrom of the probe moleucle. Note that the value for the accessible surface area depends on the size of the probe diameter and therefore should be chosen to represent the adsorbate of interest. A diameter of 3.681 A represents a nitrogen probe. The fourth line gives the number of random insertions around each of the framework atoms. There is a compromise between accuracy and computational effort. The next line contains the unit cell lengths (a,b,c) in Angstrom follow by the cell angles alpha, beta and gamma. The last line contains the crystal density of the framework in g / cm3.