DOI: 10.1063/1.463142. Bridge function and cavity correlation function for the Lennard-Jones fluid from simulation

Bridge function and cavity correlation function for the Lennard-Jones fluid from simulation

10.1063/1.463142

Crossref journal-article

AIP Publishing

The Journal of Chemical Physics (317)

Abstract

In this paper we present the results of a Monte Carlo simulation study of the cavity correlation function y(r) for the Lennard-Jones (LJ) fluid over a range of liquidlike densities and temperatures from the triple point to supercritical conditions. We also calculate the direct correlation function c(r) from simulations of the total correlation function h(r) and the Ornstein–Zernike relationship. The bridge function B(r) is calculated by difference. We show that these new results are useful in testing integral equation theories by comparing them with Rosenfeld and Blum’s prescription for the bridge function.

Bibliography

Llano-Restrepo, M., & Chapman, W. G. (1992). Bridge function and cavity correlation function for the Lennard-Jones fluid from simulation. The Journal of Chemical Physics, 97(3), 2046â2054.

Authors 2

Mario Llano-Restrepo (first)
Walter G. Chapman (additional)

References 32 Referenced 80

10.1007/BF01017362 / J. Stat. Phys. (1984)
10.1007/BF01127721 / J. Stat. Phys. (1986)
10.1063/1.453326 / J. Chem. Phys. (1987)
10.1080/00268978700102621 / Mol. Phys. (1987)
10.1080/00268978800101601 / Mol. Phys. (1988)
10.1080/00268978800100821 / Mol. Phys. (1988)
10.1063/1.458711 / J. Chem. Phys. (1990)
10.1103/PhysRev.110.1 / Phys. Rev. (1958)
{'key': '2024021013074182900_r8'}
10.1063/1.431378 / J. Chem. Phys. (1975)
10.1016/0375-9601(79)90741-2 / Phys. Lett. A (1979)
10.1103/PhysRevA.20.1208 / Phys. Rev. A (1979)
10.1063/1.451113 / J. Chem. Phys. (1986)
{'key': '2024021013074182900_r13', 'first-page': '793', 'volume': '17', 'year': '1914', 'journal-title': 'Proc. Akad. Sci. (Amsterdam)'} / Proc. Akad. Sci. (Amsterdam) (1914)
10.1063/1.1669587 / J. Chem. Phys. (1968)
10.1080/00268977700102821 / Mol. Phys. (1977)
10.1080/00268978500100821 / Mol. Phys. (1985)
10.1080/00268978700100441 / Mol. Phys. (1987)
10.1063/1.453155 / J. Chem. Phys. (1987)
10.1063/1.457483 / J. Chem. Phys. (1989)
10.1080/00268978300100291 / Molec. Phys. (1983)
{'key': '2024021013074182900_r21'}
10.1016/0021-9991(71)90021-0 / J. Comput. Phys. (1971)
{'key': '2024021013074182900_r23'}
{'key': '2024021013074182900_r24'}
10.1063/1.1699114 / J. Chem. Phys. (1953)
{'key': '2024021013074182900_r26'}
10.1080/00268977900101051 / Mol. Phys. (1979)
10.1063/1.1734110 / J. Chem. Phys. (1963)
10.1080/00268977300100551 / Mol. Phys. (1973)
{'key': '2024021013074182900_r30'}
10.1063/1.1672048 / J. Chem. Phys. (1969)

Dates

Type	When
Created	23 years, 1 month ago (July 26, 2002, 8:22 a.m.)
Deposited	1 year, 6 months ago (Feb. 10, 2024, 9:45 a.m.)
Indexed	1 year, 5 months ago (March 15, 2024, 3:15 p.m.)
Issued	33 years ago (Aug. 1, 1992)
Published	33 years ago (Aug. 1, 1992)
Published Print	33 years ago (Aug. 1, 1992)

Funders 0

None

BibTeX

@article{Llano_Restrepo_1992, title={Bridge function and cavity correlation function for the Lennard-Jones fluid from simulation}, volume={97}, ISSN={1089-7690}, url={http://dx.doi.org/10.1063/1.463142}, DOI={10.1063/1.463142}, number={3}, journal={The Journal of Chemical Physics}, publisher={AIP Publishing}, author={Llano-Restrepo, Mario and Chapman, Walter G.}, year={1992}, month=aug, pages={2046–2054} }

JSON

{
  "indexed": {
    "date-parts": [
      [
        2024,
        3,
        15
      ]
    ],
    "date-time": "2024-03-15T19:15:32Z",
    "timestamp": 1710530132755
  },
  "reference-count": 32,
  "publisher": "AIP Publishing",
  "issue": "3",
  "content-domain": {
    "domain": [
      "pubs.aip.org"
    ],
    "crossmark-restriction": true
  },
  "published-print": {
    "date-parts": [
      [
        1992,
        8,
        1
      ]
    ]
  },
  "abstract": "<jats:p>In this paper we present the results of a Monte Carlo simulation study of the cavity correlation function y(r) for the Lennard-Jones (LJ) fluid over a range of liquidlike densities and temperatures from the triple point to supercritical conditions. We also calculate the direct correlation function c(r) from simulations of the total correlation function h(r) and the Ornstein\u2013Zernike relationship. The bridge function B(r) is calculated by difference. We show that these new results are useful in testing integral equation theories by comparing them with Rosenfeld and Blum\u2019s prescription for the bridge function.</jats:p>",
  "DOI": "10.1063/1.463142",
  "type": "journal-article",
  "created": {
    "date-parts": [
      [
        2002,
        7,
        26
      ]
    ],
    "date-time": "2002-07-26T12:22:38Z",
    "timestamp": 1027686158000
  },
  "page": "2046-2054",
  "update-policy": "http://dx.doi.org/10.1063/aip-crossmark-policy-page",
  "source": "Crossref",
  "is-referenced-by-count": 80,
  "title": "Bridge function and cavity correlation function for the Lennard-Jones fluid from simulation",
  "prefix": "10.1063",
  "volume": "97",
  "author": [
    {
      "given": "Mario",
      "family": "Llano-Restrepo",
      "sequence": "first",
      "affiliation": [
        {
          "name": "Department of Chemical Engineering, Rice University, Houston, Texas 77251-1892"
        }
      ]
    },
    {
      "given": "Walter G.",
      "family": "Chapman",
      "sequence": "additional",
      "affiliation": [
        {
          "name": "Department of Chemical Engineering, Rice University, Houston, Texas 77251-1892"
        }
      ]
    }
  ],
  "member": "317",
  "reference": [
    {
      "key": "2024021013074182900_r1",
      "doi-asserted-by": "crossref",
      "first-page": "19",
      "DOI": "10.1007/BF01017362",
      "volume": "35",
      "year": "1984",
      "journal-title": "J. Stat. Phys."
    },
    {
      "key": "2024021013074182900_r1a",
      "doi-asserted-by": "crossref",
      "first-page": "459",
      "DOI": "10.1007/BF01127721",
      "volume": "42",
      "year": "1986",
      "journal-title": "J. Stat. Phys."
    },
    {
      "key": "2024021013074182900_r2",
      "doi-asserted-by": "crossref",
      "first-page": "7323",
      "DOI": "10.1063/1.453326",
      "volume": "87",
      "year": "1987",
      "journal-title": "J. Chem. Phys."
    },
    {
      "key": "2024021013074182900_r3",
      "doi-asserted-by": "crossref",
      "first-page": "843",
      "DOI": "10.1080/00268978700102621",
      "volume": "62",
      "year": "1987",
      "journal-title": "Mol. Phys."
    },
    {
      "key": "2024021013074182900_r4",
      "doi-asserted-by": "crossref",
      "first-page": "1057",
      "DOI": "10.1080/00268978800101601",
      "volume": "65",
      "year": "1988",
      "journal-title": "Mol. Phys."
    },
    {
      "key": "2024021013074182900_r5",
      "doi-asserted-by": "crossref",
      "first-page": "1",
      "DOI": "10.1080/00268978800100821",
      "volume": "65",
      "year": "1988",
      "journal-title": "Mol. Phys."
    },
    {
      "key": "2024021013074182900_r6",
      "doi-asserted-by": "crossref",
      "first-page": "4299",
      "DOI": "10.1063/1.458711",
      "volume": "93",
      "year": "1990",
      "journal-title": "J. Chem. Phys."
    },
    {
      "key": "2024021013074182900_r7",
      "doi-asserted-by": "crossref",
      "first-page": "1",
      "DOI": "10.1103/PhysRev.110.1",
      "volume": "110",
      "year": "1958",
      "journal-title": "Phys. Rev."
    },
    {
      "key": "2024021013074182900_r8"
    },
    {
      "key": "2024021013074182900_r9",
      "doi-asserted-by": "crossref",
      "first-page": "601",
      "DOI": "10.1063/1.431378",
      "volume": "63",
      "year": "1975",
      "journal-title": "J. Chem. Phys."
    },
    {
      "key": "2024021013074182900_r10",
      "doi-asserted-by": "crossref",
      "first-page": "31",
      "DOI": "10.1016/0375-9601(79)90741-2",
      "volume": "73",
      "year": "1979",
      "journal-title": "Phys. Lett. A"
    },
    {
      "key": "2024021013074182900_r11",
      "doi-asserted-by": "crossref",
      "first-page": "1208",
      "DOI": "10.1103/PhysRevA.20.1208",
      "volume": "20",
      "year": "1979",
      "journal-title": "Phys. Rev. A"
    },
    {
      "key": "2024021013074182900_r12",
      "doi-asserted-by": "crossref",
      "first-page": "2197",
      "DOI": "10.1063/1.451113",
      "volume": "85",
      "year": "1986",
      "journal-title": "J. Chem. Phys."
    },
    {
      "key": "2024021013074182900_r13",
      "first-page": "793",
      "volume": "17",
      "year": "1914",
      "journal-title": "Proc. Akad. Sci. (Amsterdam)"
    },
    {
      "key": "2024021013074182900_r14",
      "doi-asserted-by": "crossref",
      "first-page": "3139",
      "DOI": "10.1063/1.1669587",
      "volume": "48",
      "year": "1968",
      "journal-title": "J. Chem. Phys."
    },
    {
      "key": "2024021013074182900_r15",
      "doi-asserted-by": "crossref",
      "first-page": "1623",
      "DOI": "10.1080/00268977700102821",
      "volume": "34",
      "year": "1977",
      "journal-title": "Mol. Phys."
    },
    {
      "key": "2024021013074182900_r16",
      "doi-asserted-by": "crossref",
      "first-page": "1035",
      "DOI": "10.1080/00268978500100821",
      "volume": "54",
      "year": "1985",
      "journal-title": "Mol. Phys."
    },
    {
      "key": "2024021013074182900_r17",
      "doi-asserted-by": "crossref",
      "first-page": "663",
      "DOI": "10.1080/00268978700100441",
      "volume": "60",
      "year": "1987",
      "journal-title": "Mol. Phys."
    },
    {
      "key": "2024021013074182900_r18",
      "doi-asserted-by": "crossref",
      "first-page": "2263",
      "DOI": "10.1063/1.453155",
      "volume": "87",
      "year": "1987",
      "journal-title": "J. Chem. Phys."
    },
    {
      "key": "2024021013074182900_r19",
      "doi-asserted-by": "crossref",
      "first-page": "477",
      "DOI": "10.1063/1.457483",
      "volume": "91",
      "year": "1989",
      "journal-title": "J. Chem. Phys."
    },
    {
      "key": "2024021013074182900_r20",
      "doi-asserted-by": "crossref",
      "first-page": "389",
      "DOI": "10.1080/00268978300100291",
      "volume": "48",
      "year": "1983",
      "journal-title": "Molec. Phys."
    },
    {
      "key": "2024021013074182900_r21"
    },
    {
      "key": "2024021013074182900_r22",
      "doi-asserted-by": "crossref",
      "first-page": "417",
      "DOI": "10.1016/0021-9991(71)90021-0",
      "volume": "8",
      "year": "1971",
      "journal-title": "J. Comput. Phys."
    },
    {
      "key": "2024021013074182900_r23"
    },
    {
      "key": "2024021013074182900_r24"
    },
    {
      "key": "2024021013074182900_r25",
      "doi-asserted-by": "crossref",
      "first-page": "1087",
      "DOI": "10.1063/1.1699114",
      "volume": "21",
      "year": "1953",
      "journal-title": "J. Chem. Phys."
    },
    {
      "key": "2024021013074182900_r26"
    },
    {
      "key": "2024021013074182900_r27",
      "doi-asserted-by": "crossref",
      "first-page": "1429",
      "DOI": "10.1080/00268977900101051",
      "volume": "37",
      "year": "1979",
      "journal-title": "Mol. Phys."
    },
    {
      "key": "2024021013074182900_r28",
      "doi-asserted-by": "crossref",
      "first-page": "2808",
      "DOI": "10.1063/1.1734110",
      "volume": "39",
      "year": "1963",
      "journal-title": "J. Chem. Phys."
    },
    {
      "key": "2024021013074182900_r29",
      "doi-asserted-by": "crossref",
      "first-page": "603",
      "DOI": "10.1080/00268977300100551",
      "volume": "25",
      "year": "1973",
      "journal-title": "Mol. Phys."
    },
    {
      "key": "2024021013074182900_r30"
    },
    {
      "key": "2024021013074182900_r31",
      "doi-asserted-by": "crossref",
      "first-page": "635",
      "DOI": "10.1063/1.1672048",
      "volume": "51",
      "year": "1969",
      "journal-title": "J. Chem. Phys."
    }
  ],
  "container-title": "The Journal of Chemical Physics",
  "original-title": [],
  "language": "en",
  "link": [
    {
      "URL": "https://pubs.aip.org/aip/jcp/article-pdf/97/3/2046/19001004/2046_1_online.pdf",
      "content-type": "application/pdf",
      "content-version": "vor",
      "intended-application": "syndication"
    },
    {
      "URL": "https://pubs.aip.org/aip/jcp/article-pdf/97/3/2046/19001004/2046_1_online.pdf",
      "content-type": "unspecified",
      "content-version": "vor",
      "intended-application": "similarity-checking"
    }
  ],
  "deposited": {
    "date-parts": [
      [
        2024,
        2,
        10
      ]
    ],
    "date-time": "2024-02-10T14:45:49Z",
    "timestamp": 1707576349000
  },
  "score": 1,
  "resource": {
    "primary": {
      "URL": "https://pubs.aip.org/jcp/article/97/3/2046/222030/Bridge-function-and-cavity-correlation-function"
    }
  },
  "subtitle": [],
  "short-title": [],
  "issued": {
    "date-parts": [
      [
        1992,
        8,
        1
      ]
    ]
  },
  "references-count": 32,
  "journal-issue": {
    "issue": "3",
    "published-print": {
      "date-parts": [
        [
          1992,
          8,
          1
        ]
      ]
    }
  },
  "URL": "http://dx.doi.org/10.1063/1.463142",
  "relation": {},
  "ISSN": [
    "0021-9606",
    "1089-7690"
  ],
  "subject": [],
  "published-other": {
    "date-parts": [
      [
        1992,
        8,
        1
      ]
    ]
  },
  "published": {
    "date-parts": [
      [
        1992,
        8,
        1
      ]
    ]
  }
}