The coexistence curve and surface tension of a monatomic water model

Mary K. Coe; Robert Evans; Nigel B. Wilding

doi:10.1063/5.0085252

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 journal › Article (Academic Journal) › peer-review

4 Citations (Scopus)

12 Downloads (Pure)

Abstract

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 language	English
Article number	154505
Number of pages	7
Journal	Journal of Chemical Physics
Volume	156
Issue number	15
DOIs	https://doi.org/10.1063/5.0085252
Publication status	Published - 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).

Access to Document

10.1063/5.0085252Licence: CC BY

Full-text PDF (final published version)
This is the final published version of the article (version of record). It first appeared online via American Institute of Physics at https://doi.org/10.1063/5.0085252 .Please refer to any applicable terms of use of the publisher.
Final published version, 4.12 MBLicence: CC BY

Handle.net

Persistent link

Cite this

@article{c7271655e8f4438fa39995beb33ca195,

title = "The coexistence curve and surface tension of a monatomic water model",

abstract = "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. ",

author = "Coe, {Mary K.} and Robert Evans and Wilding, {Nigel B.}",

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: {\textcopyright} 2022 Author(s).",

year = "2022",

month = apr,

day = "19",

doi = "10.1063/5.0085252",

language = "English",

volume = "156",

journal = "Journal of Chemical Physics",

issn = "0021-9606",

publisher = "American Institute of Physics (AIP)",

number = "15",

}

TY - JOUR

T1 - The coexistence curve and surface tension of a monatomic water model

AU - Coe, Mary K.

AU - Evans, Robert

AU - Wilding, Nigel B.

N1 - 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).

PY - 2022/4/19

Y1 - 2022/4/19

N2 - 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.

AB - 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.

UR - http://www.scopus.com/inward/record.url?scp=85128801216&partnerID=8YFLogxK

U2 - 10.1063/5.0085252

DO - 10.1063/5.0085252

M3 - Article (Academic Journal)

C2 - 35459314

AN - SCOPUS:85128801216

SN - 0021-9606

VL - 156

JO - Journal of Chemical Physics

JF - Journal of Chemical Physics

IS - 15

M1 - 154505

ER -

The coexistence curve and surface tension of a monatomic water model

Abstract

Bibliographical note

Access to Document

Handle.net

Other files and links

Fingerprint

Cite this