Dear colleagues,
A new version of poreblazer code for computational characterization of
porous solids is available upon request ([log in to unmask]).
For a given structure poreblazer_v3.0 will calculate:
- Accessible surface area (with Nitrogen atom as a probe)
- Geometric pore size distribution
- Structure density
- Helium pore volume
- Maximum pore size
- Pore limiting diameter
with the following sample performance (Linux, longer on Windows):
HKUST1: 9s
IRMOF1: 6s
MOF180: 1m20s
MIL47: 33s
Other functionalities:
- Crystalline/disordered structures
- Orthorhombic/non-orthorhombic structures
- Pre-compiled Windows XP version is also available
Let me know if you have any questions comments.
Lev Sarkisov
-------------------------------------
Dr. Lev Sarkisov
Institute for Materials and Processes
School of Engineering
University of Edinburgh
Sanderson Building
The King's Buildings
Mayfield Road
Edinburgh, EH9 3JL, United Kingdom
Phone: ++44 (0)131 650 4862
Fax: ++44 (0)131 650 6551
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The University of Edinburgh is a charitable body, registered in
Scotland, with registration number SC005336.
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