title: An all-atom force field developed for Zn₄O(RCO₂)₆ metal organic frameworks.
abstract: An all-atom force field is developed for metal organic frameworks Zn₄O(RCO₂)₆ by fitting to quantum mechanics data. Molecular simulations are conducted to validate the force field by calculating thermal expansion coefficients, crystal bulk and Young's moduli, power spectra, self-diffusion coefficients, and activation energies of self-diffusions for benzene and n-hexane. The calculated results are in good agreement with available experimental data. The proposed force field is suitable for simulations of adsorption or diffusion of organic molecules with flexible frameworks.
authors.affiliation: School of Chemical and Environmental Engineering, Shanghai Institute of Technology, Shanghai, China, sunyingxin0312@sit.edu.cn.
authors.forename: Yingxin
authors.initials: Y
authors.lastname: Sun
authors.forename: Huai
authors.initials: H
authors.lastname: Sun
mesh_terms: D000465:Algorithms; D001554:Benzene / Q000737:chemistry; D004058:Diffusion; D006586:Hexanes / Q000737:chemistry; D056004:Molecular Dynamics Simulation; D015394:Molecular Structure; D009942:Organometallic Compounds / Q000737:chemistry*; D011789:Quantum Theory; D013816:Thermodynamics; D015032:Zinc / Q000737:chemistry*
chemical_list: D006586:Hexanes; D009942:Organometallic Compounds; C026385:n-hexane; D015032:Zinc; D001554:Benzene