Derivation of new interatomic potential for flexible metal-organic frameworks: a re-requisite for understanding swelling under adsorption conditions

摘要：

A new force field for describing flexible metal-organic framework and host-guest interactions with CO2 has been developed. Further insights into the key features of this class of materials are gleaned from constant pressure energy minimizations and canonical Monte Carlo simulations on CO2 adsorption in the chromium terephthalate, MIL-53.

作者: D. S. Coombes R. G. Bell C. Mellot-Draznieks N. A. Ramsahye G. Maurin

作者单位: Davy Faraday Research Laboratory, Royal Institution of Great Britain, 21 Albemarle Street,London W1S Department of Chemistry, University College London, 20 Gordon Street, London WC1H 0AJ, United Kingdo Laboratoire LPMC UMR CNRS 5617, Université Montpellier II, 34095 Montpellier cedex 05 France

会议类型: 国际会议

会议名称: 第15届国际分子筛大会

会议地点: 北京

会议语种:英文

在线出版日期: 2007-08-12（万方平台首次上网日期，不代表论文的发表时间）