Issue 29, 2015
From the journal:

Physical Chemistry Chemical Physics

On the importance of a precise crystal structure for simulating gas adsorption in nanoporous materials†

Keith V. Lawler, ORCID logo a   Zeric Hulveyabc  and  Paul M. Forster*a  

* Corresponding authors

a Department of Chemistry, University of Nevada, Las Vegas, Las Vegas, USA
E-mail: Paul.Forster@unlv.edu

b NIST Center for Neutron Research, Gaithersburg, USA

c Department of Materials Science and Engineering, University of Maryland, College Park, USA

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.

Graphical abstract: On the importance of a precise crystal structure for simulating gas adsorption in nanoporous materials

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Article information

DOI
https://doi.org/10.1039/C5CP01544H
Article type
Communication
Submitted
16 Mar 2015
Accepted
16 Jun 2015
First published
25 Jun 2015

Phys. Chem. Chem. Phys., 2015,17, 18904-18907

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On the importance of a precise crystal structure for simulating gas adsorption in nanoporous materials

K. V. Lawler, Z. Hulvey and P. M. Forster, Phys. Chem. Chem. Phys., 2015, 17, 18904 DOI: 10.1039/C5CP01544H

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