The coexistence curve and surface tension of a monatomic water model

Mary K. Coe, Robert Evans, Nigel B. Wilding*

*Corresponding author for this work

Research output: Contribution to journalArticle (Academic Journal)peer-review

9 Citations (Scopus)
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We study the monatomic water model of Molinero and Moore the grand canonical ensemble Monte Carlo simulation. Measurements of the probability distribution of the number density obtained via multicanonical sampling and histogram reweighting provide accurate estimates of the temperature dependence of both the liquid-vapor coexistence densities and the surface tension. Using finite-size scaling methods, we locate the liquid-vapor critical point at Tc = 917.6 K, ρc = 0.311 g cm-3. When plotted in scaled variables, in order to test the law of corresponding states, the coexistence curve of monatomic water is close to that of real water. In this respect, it performs better than extended simple point charge (SPC/E), TIP4P, and TIP4P/2005 water.

Original languageEnglish
Article number154505
Number of pages7
JournalJournal of Chemical Physics
Issue number15
Publication statusPublished - 19 Apr 2022

Bibliographical note

Funding Information:
This work used the facilities of the Advanced Computing Research Centre, University of Bristol. We thank F. Turci and J. Russo for valuable discussions. R.E. acknowledges Leverhulme Trust Grant No. EM-2020-029\4.

Publisher Copyright:
© 2022 Author(s).


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