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Department of Chemical Engineering, University of Bath

Surface area program

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Calculating the accessible surface area
File containing the simulation parameters

The input file contains all the necessary simulation parameters:


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

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 and the last line the crystal density of the framework in g / cm3.