DOI: 10.1063/1.453239. Molecular dynamics simulation of dielectric properties of water

Molecular dynamics simulation of dielectric properties of water

10.1063/1.453239

Crossref journal-article

AIP Publishing

The Journal of Chemical Physics (317)

Abstract

The dielectric properties of liquid water are studied using an empirical potential model treating the monomers as flexible molecules with short-range interactions between oxygens and Coulomb interactions between charges situated on the individual atoms. Satisfactory results for the static dielectric constants at 259, 300, and 350 K are obtained from long simulation runs; these constitute a significant improvement over recent calculations using other potential models. Time correlation functions of dipole moment and single molecule orientation are evaluated. In the supercooled state an enhanced slowing down in the temporal decay of polarization fluctuations occurs, a behavior essentially absent in the single molecule reorientations. Good agreement is found in the self-diffusion coefficient over the entire temperature range.

Bibliography

Anderson, J., Ullo, J. J., & Yip, S. (1987). Molecular dynamics simulation of dielectric properties of water. The Journal of Chemical Physics, 87(3), 1726â1732.

Authors 3

Jon Anderson (first)
John J. Ullo (additional)
Sidney Yip (additional)

References 30 Referenced 168

10.1016/0009-2614(69)80119-3 / Chem. Phys. Lett. (1969)
10.1063/1.1676585 / J. Chem. Phys. (1971)
{'key': '2024021004570299600_r2'}
10.1080/00268978200100281 / Mol. Phys. (1982)
10.1080/00268978200101361 / Mol. Phys. (1982)
10.1002/bbpc.19830870212 / Ber. Bunsenges, Phys. Chem. (1983)
10.1063/1.448553 / J. Chem. Phys. (1985)
10.1063/1.451198 / J. Chem. Phys. (1986)
10.1080/00268978400101081 / Mol. Phys. (1984)
10.1063/1.1681229 / J. Chem. Phys. (1974)
10.1063/1.432402 / J. Chem. Phys. (1976)
10.1021/ja00392a016 / J. Am. Chem. Soc. (1981)
{'key': '2024021004570299600_r12'}
10.1103/PhysRevB.31.2643 / Phys. Rev. B (1985)
10.1063/1.452748 / J. Chem. Phys. (1987)
10.1063/1.445869 / J. Chem. Phys. (1983)
10.1098/rspa.1980.0135 / Proc. R. Soc. London Ser. A (1980)
{'key': '2024021004570299600_r17'}
{'key': '2024021004570299600_r18'}
10.1063/1.1676831 / J. Chem. Phys. (1972)
10.1039/dc9786600199 / Faraday Discuss. Chem. Soc. (1978)
10.1103/PhysRevLett.53.1360 / Phys. Rev. Lett. (1984)
{'key': '2024021004570299600_r22'}
10.1063/1.443323 / J. Chem. Phys. (1982)
{'key': '2024021004570299600_r24'}
10.1063/1.433153 / J. Chem. Phys. (1976)
{'key': '2024021004570299600_r26', 'first-page': '1', 'volume': '64', 'year': '1986', 'journal-title': 'Adv. Chem. Phys.'} / Adv. Chem. Phys. (1986)
10.1063/1.433113 / J. Chem. Phys. (1976)
10.1103/PhysRevLett.54.1509 / Phys. Rev. Lett. (1985)
{'key': '2024021004570299600_r29'}

Dates

Type	When
Created	23 years, 1 month ago (July 26, 2002, 9:10 a.m.)
Deposited	1 year, 6 months ago (Feb. 10, 2024, 1:23 a.m.)
Indexed	3 weeks ago (Aug. 6, 2025, 8:01 a.m.)
Issued	38 years ago (Aug. 1, 1987)
Published	38 years ago (Aug. 1, 1987)
Published Print	38 years ago (Aug. 1, 1987)

Funders 0

None

BibTeX

@article{Anderson_1987, title={Molecular dynamics simulation of dielectric properties of water}, volume={87}, ISSN={1089-7690}, url={http://dx.doi.org/10.1063/1.453239}, DOI={10.1063/1.453239}, number={3}, journal={The Journal of Chemical Physics}, publisher={AIP Publishing}, author={Anderson, Jon and Ullo, John J. and Yip, Sidney}, year={1987}, month=aug, pages={1726–1732} }

JSON

{
  "indexed": {
    "date-parts": [
      [
        2025,
        8,
        6
      ]
    ],
    "date-time": "2025-08-06T12:01:29Z",
    "timestamp": 1754481689855
  },
  "reference-count": 30,
  "publisher": "AIP Publishing",
  "issue": "3",
  "content-domain": {
    "domain": [
      "pubs.aip.org"
    ],
    "crossmark-restriction": true
  },
  "published-print": {
    "date-parts": [
      [
        1987,
        8,
        1
      ]
    ]
  },
  "abstract": "<jats:p>The dielectric properties of liquid water are studied using an empirical potential model treating the monomers as flexible molecules with short-range interactions between oxygens and Coulomb interactions between charges situated on the individual atoms. Satisfactory results for the static dielectric constants at 259, 300, and 350 K are obtained from long simulation runs; these constitute a significant improvement over recent calculations using other potential models. Time correlation functions of dipole moment and single molecule orientation are evaluated. In the supercooled state an enhanced slowing down in the temporal decay of polarization fluctuations occurs, a behavior essentially absent in the single molecule reorientations. Good agreement is found in the self-diffusion coefficient over the entire temperature range.</jats:p>",
  "DOI": "10.1063/1.453239",
  "type": "journal-article",
  "created": {
    "date-parts": [
      [
        2002,
        7,
        26
      ]
    ],
    "date-time": "2002-07-26T13:10:01Z",
    "timestamp": 1027689001000
  },
  "page": "1726-1732",
  "update-policy": "http://dx.doi.org/10.1063/aip-crossmark-policy-page",
  "source": "Crossref",
  "is-referenced-by-count": 168,
  "title": "Molecular dynamics simulation of dielectric properties of water",
  "prefix": "10.1063",
  "volume": "87",
  "author": [
    {
      "given": "Jon",
      "family": "Anderson",
      "sequence": "first",
      "affiliation": [
        {
          "name": "Department of Nuclear Engineering, Massachusetts Institute of Technology, Cambridge, Massachusetts 02139"
        }
      ]
    },
    {
      "given": "John J.",
      "family": "Ullo",
      "sequence": "additional",
      "affiliation": [
        {
          "name": "Schlumberger Doll Research, Ridgefield, Connecticut 06788-4108"
        }
      ]
    },
    {
      "given": "Sidney",
      "family": "Yip",
      "sequence": "additional",
      "affiliation": [
        {
          "name": "Schlumberger Doll Research, Ridgefield, Connecticut 06788-4108"
        }
      ]
    }
  ],
  "member": "317",
  "reference": [
    {
      "key": "2024021004570299600_r1",
      "doi-asserted-by": "crossref",
      "first-page": "144",
      "DOI": "10.1016/0009-2614(69)80119-3",
      "volume": "3",
      "year": "1969",
      "journal-title": "Chem. Phys. Lett."
    },
    {
      "key": "2024021004570299600_r1a",
      "doi-asserted-by": "crossref",
      "first-page": "3336",
      "DOI": "10.1063/1.1676585",
      "volume": "55",
      "year": "1971",
      "journal-title": "J. Chem. Phys."
    },
    {
      "key": "2024021004570299600_r2"
    },
    {
      "key": "2024021004570299600_r3",
      "doi-asserted-by": "crossref",
      "first-page": "335",
      "DOI": "10.1080/00268978200100281",
      "volume": "45",
      "year": "1982",
      "journal-title": "Mol. Phys."
    },
    {
      "key": "2024021004570299600_r4",
      "doi-asserted-by": "crossref",
      "first-page": "513",
      "DOI": "10.1080/00268978200101361",
      "volume": "46",
      "year": "1982",
      "journal-title": "Mol. Phys."
    },
    {
      "key": "2024021004570299600_r5",
      "doi-asserted-by": "crossref",
      "first-page": "128",
      "DOI": "10.1002/bbpc.19830870212",
      "volume": "87",
      "year": "1983",
      "journal-title": "Ber. Bunsenges, Phys. Chem."
    },
    {
      "key": "2024021004570299600_r6",
      "doi-asserted-by": "crossref",
      "first-page": "5663",
      "DOI": "10.1063/1.448553",
      "volume": "82",
      "year": "1985",
      "journal-title": "J. Chem. Phys."
    },
    {
      "key": "2024021004570299600_r7",
      "doi-asserted-by": "crossref",
      "first-page": "1567",
      "DOI": "10.1063/1.451198",
      "volume": "85",
      "year": "1986",
      "journal-title": "J. Chem. Phys."
    },
    {
      "key": "2024021004570299600_r8",
      "doi-asserted-by": "crossref",
      "first-page": "97",
      "DOI": "10.1080/00268978400101081",
      "volume": "52",
      "year": "1984",
      "journal-title": "Mol. Phys."
    },
    {
      "key": "2024021004570299600_r9",
      "doi-asserted-by": "crossref",
      "first-page": "1545",
      "DOI": "10.1063/1.1681229",
      "volume": "60",
      "year": "1974",
      "journal-title": "J. Chem. Phys."
    },
    {
      "key": "2024021004570299600_r10",
      "doi-asserted-by": "crossref",
      "first-page": "1351",
      "DOI": "10.1063/1.432402",
      "volume": "64",
      "year": "1976",
      "journal-title": "J. Chem. Phys."
    },
    {
      "key": "2024021004570299600_r11",
      "doi-asserted-by": "crossref",
      "first-page": "335",
      "DOI": "10.1021/ja00392a016",
      "volume": "103",
      "year": "1981",
      "journal-title": "J. Am. Chem. Soc."
    },
    {
      "key": "2024021004570299600_r12"
    },
    {
      "key": "2024021004570299600_r13",
      "doi-asserted-by": "crossref",
      "first-page": "2643",
      "DOI": "10.1103/PhysRevB.31.2643",
      "volume": "31",
      "year": "1985",
      "journal-title": "Phys. Rev. B"
    },
    {
      "key": "2024021004570299600_r14",
      "doi-asserted-by": "crossref",
      "first-page": "4078",
      "DOI": "10.1063/1.452748",
      "volume": "86",
      "year": "1987",
      "journal-title": "J. Chem. Phys."
    },
    {
      "key": "2024021004570299600_r15",
      "doi-asserted-by": "crossref",
      "first-page": "926",
      "DOI": "10.1063/1.445869",
      "volume": "79",
      "year": "1983",
      "journal-title": "J. Chem. Phys."
    },
    {
      "key": "2024021004570299600_r16",
      "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": "2024021004570299600_r17"
    },
    {
      "key": "2024021004570299600_r18"
    },
    {
      "key": "2024021004570299600_r19",
      "doi-asserted-by": "crossref",
      "first-page": "101",
      "DOI": "10.1063/1.1676831",
      "volume": "56",
      "year": "1972",
      "journal-title": "J. Chem. Phys."
    },
    {
      "key": "2024021004570299600_r20",
      "doi-asserted-by": "crossref",
      "first-page": "199",
      "DOI": "10.1039/dc9786600199",
      "volume": "66",
      "year": "1978",
      "journal-title": "Faraday Discuss. Chem. Soc."
    },
    {
      "key": "2024021004570299600_r21",
      "doi-asserted-by": "crossref",
      "first-page": "1360",
      "DOI": "10.1103/PhysRevLett.53.1360",
      "volume": "53",
      "year": "1984",
      "journal-title": "Phys. Rev. Lett."
    },
    {
      "key": "2024021004570299600_r22"
    },
    {
      "key": "2024021004570299600_r23",
      "doi-asserted-by": "crossref",
      "first-page": "3285",
      "DOI": "10.1063/1.443323",
      "volume": "76",
      "year": "1982",
      "journal-title": "J. Chem. Phys."
    },
    {
      "key": "2024021004570299600_r24"
    },
    {
      "key": "2024021004570299600_r25",
      "doi-asserted-by": "crossref",
      "first-page": "851",
      "DOI": "10.1063/1.433153",
      "volume": "65",
      "year": "1976",
      "journal-title": "J. Chem. Phys."
    },
    {
      "key": "2024021004570299600_r26",
      "first-page": "1",
      "volume": "64",
      "year": "1986",
      "journal-title": "Adv. Chem. Phys."
    },
    {
      "key": "2024021004570299600_r27",
      "doi-asserted-by": "crossref",
      "first-page": "582",
      "DOI": "10.1063/1.433113",
      "volume": "65",
      "year": "1976",
      "journal-title": "J. Chem. Phys."
    },
    {
      "key": "2024021004570299600_r28",
      "doi-asserted-by": "crossref",
      "first-page": "1509",
      "DOI": "10.1103/PhysRevLett.54.1509",
      "volume": "54",
      "year": "1985",
      "journal-title": "Phys. Rev. Lett."
    },
    {
      "key": "2024021004570299600_r29"
    }
  ],
  "container-title": "The Journal of Chemical Physics",
  "original-title": [],
  "language": "en",
  "link": [
    {
      "URL": "https://pubs.aip.org/aip/jcp/article-pdf/87/3/1726/18965219/1726_1_online.pdf",
      "content-type": "application/pdf",
      "content-version": "vor",
      "intended-application": "syndication"
    },
    {
      "URL": "https://pubs.aip.org/aip/jcp/article-pdf/87/3/1726/18965219/1726_1_online.pdf",
      "content-type": "unspecified",
      "content-version": "vor",
      "intended-application": "similarity-checking"
    }
  ],
  "deposited": {
    "date-parts": [
      [
        2024,
        2,
        10
      ]
    ],
    "date-time": "2024-02-10T06:23:53Z",
    "timestamp": 1707546233000
  },
  "score": 1,
  "resource": {
    "primary": {
      "URL": "https://pubs.aip.org/jcp/article/87/3/1726/219855/Molecular-dynamics-simulation-of-dielectric"
    }
  },
  "subtitle": [],
  "short-title": [],
  "issued": {
    "date-parts": [
      [
        1987,
        8,
        1
      ]
    ]
  },
  "references-count": 30,
  "journal-issue": {
    "issue": "3",
    "published-print": {
      "date-parts": [
        [
          1987,
          8,
          1
        ]
      ]
    }
  },
  "URL": "http://dx.doi.org/10.1063/1.453239",
  "relation": {},
  "ISSN": [
    "0021-9606",
    "1089-7690"
  ],
  "subject": [],
  "published-other": {
    "date-parts": [
      [
        1987,
        8,
        1
      ]
    ]
  },
  "published": {
    "date-parts": [
      [
        1987,
        8,
        1
      ]
    ]
  }
}