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

Maria Carolina Muniz, Thomas E. Gartner, Marc Riera, Christopher Knight, Shuwen Yue, Francesco Paesani, Athanassios Z. Panagiotopoulos

Research output: Contribution to journalArticlepeer-review

3 Scopus citations

Abstract

Among the many existing molecular models of water, the MB-pol many-body potential has emerged as a remarkably accurate model, capable of reproducing thermodynamic, structural, and dynamic properties across water’s solid, liquid, and vapor phases. In this work, we assessed the performance of MB-pol with respect to an important set of properties related to vapor-liquid coexistence and interfacial behavior. Through direct coexistence classical molecular dynamics simulations at temperatures of 400 K < T < 600 K, we calculated properties such as equilibrium coexistence densities, vapor-liquid interfacial tension, vapor pressure, and enthalpy of vaporization and compared the MB-pol results to experimental data. We also compared rigid vs fully flexible variants of the MB-pol model and evaluated system size effects for the properties studied. We found that the MB-pol model predictions are in good agreement with experimental data, even for temperatures approaching the vapor-liquid critical point; this agreement was largely insensitive to system sizes or the rigid vs flexible treatment of the intramolecular degrees of freedom. These results attest to the chemical accuracy of MB-pol and its high degree of transferability, thus enabling MB-pol’s application across a large swath of water’s phase diagram.

Original languageEnglish (US)
Article number211103
JournalJournal of Chemical Physics
Volume154
Issue number21
DOIs
StatePublished - Jun 7 2021

All Science Journal Classification (ASJC) codes

  • Physics and Astronomy(all)
  • Physical and Theoretical Chemistry

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