On the Importance of a Precise Crystal Structure for Simulating Gas Adsorption in Nanoporous Materials

Authors

Ketih V. Lawler, University of Nevada, Las VegasFollow
Zeric Hulvey, University of Nevada, Las Vegas
Paul M. Forster, University of Nevada, Las VegasFollow

Document Type

Article

Publication Date

2015

Publication Title

Physical Chemistry Chemical Physics

Volume

17

Issue

29

First page number:

18904

Last page number:

18907

Abstract

We show that simulation of gas adsorption in nanoporous sorbents may be highly sensitive to accurate crystallographic coordinates, even for frameworks anticipated to have low flexibility.

Repository Citation

Lawler, K. V., Hulvey, Z., Forster, P. M. (2015). On the Importance of a Precise Crystal Structure for Simulating Gas Adsorption in Nanoporous Materials. Physical Chemistry Chemical Physics, 17(29), 18904-18907.
http://dx.doi.org/10.1039/C5CP01544H