Computational Chemistry Methods for Nanoporous Materials

被引：70

作者：

Evans, Jack D. ^{[1
]}

Fraux, Guillaume ^{[1
]}

Gaillac, Romain ^{[1
,2
]}

Kohen, Daniela ^{[1
,3
]}

Trousselet, Fabien ^{[1
]}

Vanson, Jean-Mathieu ^{[1
,4
,5
]}

Coudert, Francois-Xavier ^{[1
]}

机构：

[1] PSL Res Univ, Chim ParisTech, Inst Rech Chim Paris, CNRS, F-75005 Paris, France

[2] Ctr Rech Paris Saclay, Air Liquide, F-78354 Jouy En Josas, France

[3] Carleton Coll, Dept Chem, Northfield, MN 55057 USA

[4] UPMC Univ Paris 06, Ecole Normale Super, PSL Res Univ, Sorbonne Univ,Dept Chim,CNRS,UMR PASTEUR 8640, 24 Rue Lhomond, F-75005 Paris, France

[5] CNRS, UMR St Gobain CREE 3080, Lab Synth & Fonctionnalisat Ceram, 550 Ave Alphonse Jauffret, F-84306 Cavaillon, France

来源：

CHEMISTRY OF MATERIALS | 2017年 / 29卷 / 01期

关键词：

METAL-ORGANIC FRAMEWORKS; STRUCTURE CHARACTERIZATION TOOLS; MOLECULAR-DYNAMICS; FORCE-FIELD; POROUS MATERIALS; ADSORPTION; TRANSITIONS; SIMULATIONS; MECHANISM; INSIGHTS;

D O I：

10.1021/acs.chemmater.6b02994

中图分类号：

O64 [物理化学（理论化学）、化学物理学];

学科分类号：

070304 ; 081704 ;

摘要：

We present here the computational chemistry methods our group uses to investigate the physical and chemical properties of nanoporous materials and adsorbed fluids. We highlight the multiple time and length scales at which these properties can be examined and discuss the computational tools relevant to each scale. Furthermore, we include the key points to consider-upsides, downsides, and possible pitfalls for these methods.

引用

页码：199 / 212

页数：14

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