Literature DB >> 26133672

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

Keith V Lawler1, Zeric Hulvey, Paul M Forster.   

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.

Year:  2015        PMID： 26133672     DOI： 10.1039/c5cp01544h

Source DB:  PubMed          Journal:  Phys Chem Chem Phys        ISSN： 1463-9076            Impact factor:   3.676


  2 in total

1.  The role of molecular modelling and simulation in the discovery and deployment of metal-organic frameworks for gas storage and separation.

Authors:  Arni Sturluson; Melanie T Huynh; Alec R Kaija; Caleb Laird; Sunghyun Yoon; Feier Hou; Zhenxing Feng; Christopher E Wilmer; Yamil J Colón; Yongchul G Chung; Daniel W Siderius; Cory M Simon
Journal:  Mol Simul       Date:  2019       Impact factor: 2.178

2.  The Influence of Intrinsic Framework Flexibility on Adsorption in Nanoporous Materials.

Authors:  Matthew Witman; Sanliang Ling; Sudi Jawahery; Peter G Boyd; Maciej Haranczyk; Ben Slater; Berend Smit
Journal:  J Am Chem Soc       Date:  2017-04-10       Impact factor: 15.419
  2 in total

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