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

作者：Zhao, Lei; Yang, Qingyuan; Ma, Qintian; Zhong, Chongli^*; Mi, Jianguo; Liu, Dahuan

来源：Journal of Molecular Modeling, 2011, 17(2): 227-234.

DOI：10.1007/s00894-010-0720-x

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

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.

• 出版日期2011-2
• 单位北京化工大学