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An all-atom force field developed for Zn₄O(RCO₂)₆ metal organic frameworks
1School of Chemical and Environmental Engineering, Shanghai Institute of Technology, Shanghai, China, sunyingxin0312@sit.edu.cn.
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.
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