Classical and path-integral molecular-dynamics study on liquid water and ice melting using non-empirical TTM2.1-F model |
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Authors: | Xue Yong Christian J Burnham Niall J English |
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Institution: | 1. Department of Physics and Engineering Physics, University of Saskatchewan, Saskatoon, Canada;2. School of Chemical and Bioprocess Engineering, University College Dublin, Dublin, Ireland |
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Abstract: | The TTMF2.1-F model is a non-empirical intermolecular water potential parametrised from ab-initio calculations of the water dimer with a complete basis set limit including dispersion correction from second-order Moller-Plesset perturbation theory. In this work, using two-phase ice-water NVT molecular-dynamics (MD) simulations, we found the ice melting temperature using the TTM2.1-F potential is close to 273?K when the nuclear quantum effects (NQEs) were included using path-integral centroid MD. Detailed analysis of the radial distribution functions, angle distribution functions, and associated joint probability for both liquid water and the two-phase cases showed that the melting-point-temperature drop when using path-integral simulation is due to the weakening of hydrogen bonds vis-à-vis classically-propagated MD. |
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Keywords: | Quantum effect path integral molecular dynamics water melting temperature |
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