Journal of Molecular Modeling

, Volume 17, Issue 2, pp 227–234

A force field for dynamic Cu-BTC metal-organic framework

  • Lei Zhao
  • Qingyuan Yang
  • Qintian Ma
  • Chongli Zhong
  • Jianguo Mi
  • Dahuan Liu
Original Paper

DOI: 10.1007/s00894-010-0720-x

Cite this article as:
Zhao, L., Yang, Q., Ma, Q. et al. J Mol Model (2011) 17: 227. doi:10.1007/s00894-010-0720-x

Abstract

A new force field that can describe the flexibility of Cu-BTC metal-organic framework (MOF) was developed in this work. Part of the parameters were obtained using density functional theory calculations, and the others were taken from other force fields. The new force field could reproduce well the experimental crystal structure, negative thermal expansion, vibrational properties as well as adsorption behavior in Cu-BTC. In addition, the bulk modulus of Cu-BTC was predicted using the new force field. We believe the new force field is useful in understanding the structure-property relationships for MOFs, and the approach can be extended to other MOFs.

Keywords

Cu-BTC Flexibility Force field Metal-organic framework Molecular simulation 

Copyright information

© Springer-Verlag 2010

Authors and Affiliations

  • Lei Zhao
    • 1
  • Qingyuan Yang
    • 1
  • Qintian Ma
    • 1
  • Chongli Zhong
    • 1
  • Jianguo Mi
    • 1
  • Dahuan Liu
    • 1
  1. 1.Laboratory of Computational Chemistry, Department of Chemical EngineeringBeijing University of Chemical TechnologyBeijingChina

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