Data from "Vapor-liquid equilibrium of water with the MB-pol many-body potential"

Muniz, Maria Carolina; Gartner III, Thomas E.; Riera, Marc; Knight, Christopher; Yue, Shuwen; Paesani, Francesco; Panagiotopoulos, Athanassios Z.
Issue date: 2021
Rights:
Creative Commons Attribution 4.0 International (CC BY)
Cite as:
Muniz, Maria Carolina, Gartner III, Thomas E., Riera, Marc, Knight, Christopher, Yue, Shuwen, Paesani, Francesco, & Panagiotopoulos, Athanassios Z. (2021). Data from "Vapor-liquid equilibrium of water with the MB-pol many-body potential" [Data set]. Princeton University. https://doi.org/10.34770/nfcx-rb66
@electronic{muniz_maria_carolina_2021,
  author      = {Muniz, Maria Carolina and
                Gartner III, Thomas E. and
                Riera, Marc and
                Knight, Christopher and
                Yue, Shuwen and
                Paesani, Francesco and
                Panagiotopoulos, Athanassios Z.},
  title       = {{Data from "Vapor-liquid equilibrium of w
                ater with the MB-pol many-body potential
                "}},
  publisher   = {{Princeton University}},
  year        = 2021,
  url         = {https://doi.org/10.34770/nfcx-rb66}
}
Description:

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.

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