DOI: 10.1063/1.459409. Molecular simulation of water along the liquid–vapor coexistence curve from 25 °C to the critical point

Molecular simulation of water along the liquid–vapor coexistence curve from 25 °C to the critical point

10.1063/1.459409

Crossref journal-article

AIP Publishing

The Journal of Chemical Physics (317)

Abstract

Previous work has shown that the simple point-charge (SPC) model can represent the experimental dielectric constant of water. In this work, we present results of Monte Carlo simulations of SPC water in the isothermal–isobaric (NPT) ensemble and in the Gibbs ensemble. Long-range intermolecular interactions are included in these simulations by use of the Ewald summation method. When Ewald sums are used, simulated, uniphase liquid potential energies are slightly lower (in absolute value) than those obtained for a simple spherical cutoff of the intermolecular potential. The coexistence curve of SPC water is obtained from 25 to 300°C. The critical constants of SPC water are estimated by adjusting the coefficients of a Wegner expansion to fit the difference between simulated liquid and vapor orthobaric densities; the estimated critical temperature is 314 °C and the estimated critical density is 0.27 g/cm3.

Bibliography

de Pablo, J. J., Prausnitz, J. M., Strauch, H. J., & Cummings, P. T. (1990). Molecular simulation of water along the liquidâvapor coexistence curve from 25âÂ°C to the critical point. The Journal of Chemical Physics, 93(10), 7355â7359.

Authors 4

Juan J. de Pablo (first)
John M. Prausnitz (additional)
Henry J. Strauch (additional)
Peter T. Cummings (additional)

References 18 Referenced 138

{'key': '2024021010160989600_r1'}
10.1063/1.445869 / J. Chem. Phys. (1983)
{'key': '2024021010160989600_r3'}
10.1016/0378-3812(89)80085-8 / Fluid Phase Equilibria (1989)
10.1080/00268977300102101 / Mol. Phys. (1973)
10.1063/1.457198 / J. Chem. Phys. (1989)
10.1063/1.448553 / J. Chem. Phys. (1985)
10.1063/1.451198 / J. Chem. Phys. (1986)
10.1063/1.453239 / J. Chem. Phys. (1987)
10.1080/08927028908032785 / Mol. Sim. (1989)
{'key': '2024021010160989600_r11'}
10.1098/rspa.1980.0135 / Proc. R. Soc. London, Ser. A (1980)
10.1080/00268978200100841 / Mol. Phys. (1982)
10.1080/00268978200101361 / Mol. Phys. (1982)
10.1063/1.451011 / J. Chem. Phys. (1986)
10.1016/0378-3812(89)80080-9 / Fluid Phase Eq. (1989)
{'key': '2024021010160989600_r17'}
10.1103/PhysRevLett.29.917 / Phys. Rev. Lett. (1972)

Dates

Type	When
Created	23 years, 1 month ago (July 26, 2002, 9:12 a.m.)
Deposited	1 year, 6 months ago (Feb. 10, 2024, 7:06 a.m.)
Indexed	3 months, 1 week ago (May 26, 2025, 10:25 a.m.)
Issued	34 years, 9 months ago (Nov. 15, 1990)
Published	34 years, 9 months ago (Nov. 15, 1990)
Published Print	34 years, 9 months ago (Nov. 15, 1990)

Funders 0

None

BibTeX

@article{de_Pablo_1990, title={Molecular simulation of water along the liquid–vapor coexistence curve from 25 °C to the critical point}, volume={93}, ISSN={1089-7690}, url={http://dx.doi.org/10.1063/1.459409}, DOI={10.1063/1.459409}, number={10}, journal={The Journal of Chemical Physics}, publisher={AIP Publishing}, author={de Pablo, Juan J. and Prausnitz, John M. and Strauch, Henry J. and Cummings, Peter T.}, year={1990}, month=nov, pages={7355–7359} }

JSON

{
  "indexed": {
    "date-parts": [
      [
        2025,
        5,
        26
      ]
    ],
    "date-time": "2025-05-26T14:25:55Z",
    "timestamp": 1748269555298
  },
  "reference-count": 18,
  "publisher": "AIP Publishing",
  "issue": "10",
  "content-domain": {
    "domain": [
      "pubs.aip.org"
    ],
    "crossmark-restriction": true
  },
  "published-print": {
    "date-parts": [
      [
        1990,
        11,
        15
      ]
    ]
  },
  "abstract": "<jats:p>Previous work has shown that the simple point-charge (SPC) model can represent the experimental dielectric constant of water. In this work, we present results of Monte Carlo simulations of SPC water in the isothermal\u2013isobaric (NPT) ensemble and in the Gibbs ensemble. Long-range intermolecular interactions are included in these simulations by use of the Ewald summation method. When Ewald sums are used, simulated, uniphase liquid potential energies are slightly lower (in absolute value) than those obtained for a simple spherical cutoff of the intermolecular potential. The coexistence curve of SPC water is obtained from 25 to 300\u00b0C. The critical constants of SPC water are estimated by adjusting the coefficients of a Wegner expansion to fit the difference between simulated liquid and vapor orthobaric densities; the estimated critical temperature is 314\u2009\u00b0C and the estimated critical density is 0.27 g/cm3.</jats:p>",
  "DOI": "10.1063/1.459409",
  "type": "journal-article",
  "created": {
    "date-parts": [
      [
        2002,
        7,
        26
      ]
    ],
    "date-time": "2002-07-26T13:12:51Z",
    "timestamp": 1027689171000
  },
  "page": "7355-7359",
  "update-policy": "http://dx.doi.org/10.1063/aip-crossmark-policy-page",
  "source": "Crossref",
  "is-referenced-by-count": 138,
  "title": "Molecular simulation of water along the liquid\u2013vapor coexistence curve from 25\u2009\u00b0C to the critical point",
  "prefix": "10.1063",
  "volume": "93",
  "author": [
    {
      "given": "Juan J.",
      "family": "de Pablo",
      "sequence": "first",
      "affiliation": [
        {
          "name": "Department of Chemical Engineering, University of California, Berkeley and Materials and Chemical Sciences Division, Lawrence Berkeley Laboratory, Berkeley"
        }
      ]
    },
    {
      "given": "John M.",
      "family": "Prausnitz",
      "sequence": "additional",
      "affiliation": [
        {
          "name": "Department of Chemical Engineering, University of California, Berkeley and Materials and Chemical Sciences Division, Lawrence Berkeley Laboratory, Berkeley"
        }
      ]
    },
    {
      "given": "Henry J.",
      "family": "Strauch",
      "sequence": "additional",
      "affiliation": [
        {
          "name": "Department of Chemical Engineering, University of Virginia, Charlottesville"
        }
      ]
    },
    {
      "given": "Peter T.",
      "family": "Cummings",
      "sequence": "additional",
      "affiliation": [
        {
          "name": "Department of Chemical Engineering, University of Virginia, Charlottesville"
        }
      ]
    }
  ],
  "member": "317",
  "reference": [
    {
      "key": "2024021010160989600_r1"
    },
    {
      "key": "2024021010160989600_r2",
      "doi-asserted-by": "crossref",
      "first-page": "926",
      "DOI": "10.1063/1.445869",
      "volume": "79",
      "year": "1983",
      "journal-title": "J. Chem. Phys."
    },
    {
      "key": "2024021010160989600_r3"
    },
    {
      "key": "2024021010160989600_r4",
      "doi-asserted-by": "crossref",
      "first-page": "177",
      "DOI": "10.1016/0378-3812(89)80085-8",
      "volume": "53",
      "year": "1989",
      "journal-title": "Fluid Phase Equilibria"
    },
    {
      "key": "2024021010160989600_r5",
      "doi-asserted-by": "crossref",
      "first-page": "789",
      "DOI": "10.1080/00268977300102101",
      "volume": "26",
      "year": "1973",
      "journal-title": "Mol. Phys."
    },
    {
      "key": "2024021010160989600_r6",
      "doi-asserted-by": "crossref",
      "first-page": "1242",
      "DOI": "10.1063/1.457198",
      "volume": "91",
      "year": "1989",
      "journal-title": "J. Chem. Phys."
    },
    {
      "key": "2024021010160989600_r7",
      "doi-asserted-by": "crossref",
      "first-page": "5663",
      "DOI": "10.1063/1.448553",
      "volume": "82",
      "year": "1985",
      "journal-title": "J. Chem. Phys."
    },
    {
      "key": "2024021010160989600_r8",
      "doi-asserted-by": "crossref",
      "first-page": "1567",
      "DOI": "10.1063/1.451198",
      "volume": "85",
      "year": "1986",
      "journal-title": "J. Chem. Phys."
    },
    {
      "key": "2024021010160989600_r9",
      "doi-asserted-by": "crossref",
      "first-page": "1726",
      "DOI": "10.1063/1.453239",
      "volume": "87",
      "year": "1987",
      "journal-title": "J. Chem. Phys."
    },
    {
      "key": "2024021010160989600_r10",
      "doi-asserted-by": "crossref",
      "first-page": "89",
      "DOI": "10.1080/08927028908032785",
      "volume": "2",
      "year": "1989",
      "journal-title": "Mol. Sim."
    },
    {
      "key": "2024021010160989600_r11"
    },
    {
      "key": "2024021010160989600_r12",
      "doi-asserted-by": "crossref",
      "first-page": "27",
      "DOI": "10.1098/rspa.1980.0135",
      "volume": "373",
      "year": "1980",
      "journal-title": "Proc. R. Soc. London, Ser. A"
    },
    {
      "key": "2024021010160989600_r13",
      "doi-asserted-by": "crossref",
      "first-page": "1099",
      "DOI": "10.1080/00268978200100841",
      "volume": "45",
      "year": "1982",
      "journal-title": "Mol. Phys."
    },
    {
      "key": "2024021010160989600_r14",
      "doi-asserted-by": "crossref",
      "first-page": "513",
      "DOI": "10.1080/00268978200101361",
      "volume": "46",
      "year": "1982",
      "journal-title": "Mol. Phys."
    },
    {
      "key": "2024021010160989600_r15",
      "doi-asserted-by": "crossref",
      "first-page": "3027",
      "DOI": "10.1063/1.451011",
      "volume": "85",
      "year": "1986",
      "journal-title": "J. Chem. Phys."
    },
    {
      "key": "2024021010160989600_r16",
      "doi-asserted-by": "crossref",
      "first-page": "133",
      "DOI": "10.1016/0378-3812(89)80080-9",
      "volume": "53",
      "year": "1989",
      "journal-title": "Fluid Phase Eq."
    },
    {
      "key": "2024021010160989600_r17"
    },
    {
      "key": "2024021010160989600_r18",
      "doi-asserted-by": "crossref",
      "first-page": "917",
      "DOI": "10.1103/PhysRevLett.29.917",
      "volume": "29",
      "year": "1972",
      "journal-title": "Phys. Rev. Lett."
    }
  ],
  "container-title": "The Journal of Chemical Physics",
  "original-title": [],
  "language": "en",
  "link": [
    {
      "URL": "https://pubs.aip.org/aip/jcp/article-pdf/93/10/7355/18988627/7355_1_online.pdf",
      "content-type": "application/pdf",
      "content-version": "vor",
      "intended-application": "syndication"
    },
    {
      "URL": "https://pubs.aip.org/aip/jcp/article-pdf/93/10/7355/18988627/7355_1_online.pdf",
      "content-type": "unspecified",
      "content-version": "vor",
      "intended-application": "similarity-checking"
    }
  ],
  "deposited": {
    "date-parts": [
      [
        2024,
        2,
        10
      ]
    ],
    "date-time": "2024-02-10T12:06:09Z",
    "timestamp": 1707566769000
  },
  "score": 1,
  "resource": {
    "primary": {
      "URL": "https://pubs.aip.org/jcp/article/93/10/7355/455361/Molecular-simulation-of-water-along-the-liquid"
    }
  },
  "subtitle": [],
  "short-title": [],
  "issued": {
    "date-parts": [
      [
        1990,
        11,
        15
      ]
    ]
  },
  "references-count": 18,
  "journal-issue": {
    "issue": "10",
    "published-print": {
      "date-parts": [
        [
          1990,
          11,
          15
        ]
      ]
    }
  },
  "URL": "http://dx.doi.org/10.1063/1.459409",
  "relation": {},
  "ISSN": [
    "0021-9606",
    "1089-7690"
  ],
  "subject": [],
  "published-other": {
    "date-parts": [
      [
        1990,
        11,
        15
      ]
    ]
  },
  "published": {
    "date-parts": [
      [
        1990,
        11,
        15
      ]
    ]
  }
}