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Muniz, Maria Carolina; Gartner III, Thomas E.; Riera, Marc; Knight, Christopher; Yue, Shuwen; Paesani, Francesco; Panagiotopoulos, Athanassios Z.
Abstract:
This dataset contains all data (including input files, simulation trajectories as well as other data files and analysis scripts) related to the publication "Vapor-liquid equilibrium of water with the MB-pol many-body potential" by Muniz et al. in preparation (2021). In this work, we assessed the performance of the MB-pol many-body potential with respect to water's vapor-liquid equilibrium properties. Through the use of direct coexistence molecular dynamics, we calculated properties such as coexistence densities, surface tension, vapor pressures and enthalpy of vaporization. We found that MB-pol is able to predict these properties in good agreement with experimental data. The results attest to the chemical accuracy of MB-pol and its large range of application across water's phase diagram.
