An all-atom force field developed for Zn4O(RCO2)(6) metal organic frameworks

YX Sun and H Sun, JOURNAL OF MOLECULAR MODELING, 20, 2146 (2014).

DOI: 10.1007/s00894-014-2146-3

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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