title: A force field for dynamic Cu-BTC metal-organic framework.
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.
authors.affiliation: Department of Chemical Engineering, Beijing University of Chemical Technology, Beijing, China.
authors.forename: Lei
authors.initials: L
authors.lastname: Zhao
authors.forename: Qingyuan
authors.initials: Q
authors.lastname: Yang
authors.forename: Qintian
authors.initials: Q
authors.lastname: Ma
authors.forename: Chongli
authors.initials: C
authors.lastname: Zhong
authors.forename: Jianguo
authors.initials: J
authors.lastname: Mi
authors.forename: Dahuan
authors.initials: D
authors.lastname: Liu
mesh_terms: D000327:Adsorption; D003198:Computer Simulation; D003300:Copper / Q000737:chemistry*; D003461:Crystallography; D008670:Metals; D008958:Models, Molecular; D056004:Molecular Dynamics Simulation; D009942:Organometallic Compounds / Q000737:chemistry*; D014233:Tricarboxylic Acids / Q000737:chemistry*
chemical_list: D008670:Metals; D009942:Organometallic Compounds; D014233:Tricarboxylic Acids; D003300:Copper; C069849:trimesic acid