On the importance of a precise crystal structure for simulating gas adsorption in nanoporous materials†
Keith V. Lawler,Paul M. Forster
Physical Chemistry Chemical Physics Pub Date : 06/25/2015 00:00:00 , DOI:10.1039/C5CP01544H
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.
