DOI: 10.1063/1.455319. Density functional theory applied to the isotropic–nematic transition in model liquid crystals

Density functional theory applied to the isotropic–nematic transition in model liquid crystals

10.1063/1.455319

Crossref journal-article

AIP Publishing

The Journal of Chemical Physics (317)

Abstract

The isotropic–nematic phase transition is investigated for several model liquid crystals using the density functional method. The models considered are hard ellipsoids of revolution (both prolate and oblate cases), hard spherocylinders, and two additional fluids characterized by pair potentials of a generalized Maier–Saupe type. The direct pair correlation functions for the isotropic phase are obtained by numerical solution of the hypernetted-chain (HNC) and Percus–Yevick (PY) integral equation theories. It is shown that second order density functional theory is strongly dependent upon the approximation used for the isotropic direct pair correlation function. In all cases the density functional results are qualitatively consistent with conclusions based upon orientational stability criteria.

Bibliography

Perera, A., Patey, G. N., & Weis, J. J. (1988). Density functional theory applied to the isotropicânematic transition in model liquid crystals. The Journal of Chemical Physics, 89(11), 6941â6946.

Authors 3

A. Perera (first)
G. N. Patey (additional)
J. J. Weis (additional)

References 33 Referenced 79

10.1080/00268978700100061 / Mol. Phys. (1987)
10.1063/1.453313 / J. Chem. Phys. (1987)
10.1063/1.455752 / J. Chem. Phys. (1988)
10.1063/1.455537 / J. Chem. Phys. (1988)
10.1098/rspa.1980.0139 / Proc. R. Soc. London Ser. A (1980)
10.1080/00268978500101971 / Mol. Phys. (1985)
10.1080/00268977400102161 / Mol. Phys. (1974)
{'key': '2024021006554727900_r7', 'first-page': '1087', 'volume': '26', 'year': '1976', 'journal-title': 'Czech. J. Phys. B'} / Czech. J. Phys. B (1976)
{'key': '2024021006554727900_r8', 'first-page': '40', 'volume': '3', 'year': '1979', 'journal-title': 'J. Phys. Paris. C'} / J. Phys. Paris. C (1979)
{'key': '2024021006554727900_r8a', 'first-page': '42', 'volume': '51', 'year': '1981', 'journal-title': 'Mol. Phys.'} / Mol. Phys. (1981)
10.1103/PhysRevB.19.2775 / Phys. Rev. B (1979)
10.1146/annurev.pc.38.100187.000513 / Annu. Rev. Phys. Chem. (1987)
10.1063/1.450476 / J. Chem. Phys. (1986)
{'key': '2024021006554727900_r12', 'first-page': '1242', 'volume': '54', 'year': '1985', 'journal-title': 'Mol. Phys.'} / Mol. Phys. (1985)
10.1080/00268978500101621 / Mol. Phys. (1985)
10.1007/BF01009537 / J. Stat. Phys. (1987)
10.1063/1.451925 / J. Chem. Phys. (1987)
10.1063/1.451510 / J. Chem. Phys. (1986)
10.1063/1.452848 / J. Chem. Phys. (1987)
10.1103/PhysRevLett.59.1698 / Phys. Rev. Lett. (1987)
10.1063/1.454074 / J. Chem. Phys. (1988)
10.1088/0305-4470/16/7/030 / J. Phys. A (1983)
10.1080/00268978300101121 / Mol. Phys. (1983)
10.1103/PhysRevA.30.583 / Phys. Rev. A (1984)
10.1103/PhysRevA.33.2725 / Phys. Rev. A (1986)
10.1103/PhysRevLett.60.325 / Phys. Rev. Lett. (1988)
10.1103/PhysRevLett.59.2184 / Phys. Rev. Lett. (1987)
10.1063/1.445973 / J. Chem. Phys. (1983)
10.1111/j.1749-6632.1949.tb27296.x / Ann. N. Y. Acad. Sci. (1949)
10.1063/1.1673914 / J. Chem. Phys. (1970)
10.1063/1.1679090 / J. Phys. Chem. (1973)
{'key': '2024021006554727900_r26', 'first-page': '529', 'volume': '82', 'year': '1985', 'journal-title': 'J. Chem. Phys.'} / J. Chem. Phys. (1985)
{'key': '2024021006554727900_r27'}

Dates

Type	When
Created	23 years ago (July 26, 2002, 9:20 a.m.)
Deposited	1 year, 6 months ago (Feb. 10, 2024, 3:48 a.m.)
Indexed	1 year, 1 month ago (July 19, 2024, 1:06 p.m.)
Issued	36 years, 8 months ago (Dec. 1, 1988)
Published	36 years, 8 months ago (Dec. 1, 1988)
Published Print	36 years, 8 months ago (Dec. 1, 1988)

Funders 0

None

BibTeX

@article{Perera_1988, title={Density functional theory applied to the isotropic–nematic transition in model liquid crystals}, volume={89}, ISSN={1089-7690}, url={http://dx.doi.org/10.1063/1.455319}, DOI={10.1063/1.455319}, number={11}, journal={The Journal of Chemical Physics}, publisher={AIP Publishing}, author={Perera, A. and Patey, G. N. and Weis, J. J.}, year={1988}, month=dec, pages={6941–6946} }

JSON

{
  "indexed": {
    "date-parts": [
      [
        2024,
        7,
        19
      ]
    ],
    "date-time": "2024-07-19T17:06:55Z",
    "timestamp": 1721408815700
  },
  "reference-count": 33,
  "publisher": "AIP Publishing",
  "issue": "11",
  "content-domain": {
    "domain": [
      "pubs.aip.org"
    ],
    "crossmark-restriction": true
  },
  "published-print": {
    "date-parts": [
      [
        1988,
        12,
        1
      ]
    ]
  },
  "abstract": "<jats:p>The isotropic\u2013nematic phase transition is investigated for several model liquid crystals using the density functional method. The models considered are hard ellipsoids of revolution (both prolate and oblate cases), hard spherocylinders, and two additional fluids characterized by pair potentials of a generalized Maier\u2013Saupe type. The direct pair correlation functions for the isotropic phase are obtained by numerical solution of the hypernetted-chain (HNC) and Percus\u2013Yevick (PY) integral equation theories. It is shown that second order density functional theory is strongly dependent upon the approximation used for the isotropic direct pair correlation function. In all cases the density functional results are qualitatively consistent with conclusions based upon orientational stability criteria.</jats:p>",
  "DOI": "10.1063/1.455319",
  "type": "journal-article",
  "created": {
    "date-parts": [
      [
        2002,
        7,
        26
      ]
    ],
    "date-time": "2002-07-26T13:20:05Z",
    "timestamp": 1027689605000
  },
  "page": "6941-6946",
  "update-policy": "http://dx.doi.org/10.1063/aip-crossmark-policy-page",
  "source": "Crossref",
  "is-referenced-by-count": 79,
  "title": "Density functional theory applied to the isotropic\u2013nematic transition in model liquid crystals",
  "prefix": "10.1063",
  "volume": "89",
  "author": [
    {
      "given": "A.",
      "family": "Perera",
      "sequence": "first",
      "affiliation": [
        {
          "name": "Department of Chemistry, University of British Columbia, Vancouver, British Columbia V6T 1Y6, Canada"
        }
      ]
    },
    {
      "given": "G. N.",
      "family": "Patey",
      "sequence": "additional",
      "affiliation": [
        {
          "name": "Department of Chemistry, University of British Columbia, Vancouver, British Columbia V6T 1Y6, Canada"
        }
      ]
    },
    {
      "given": "J. J.",
      "family": "Weis",
      "sequence": "additional",
      "affiliation": [
        {
          "name": "Laboratoire de Physique Th\u00e9orique et Hautes Energies, Universit\u00e9 de Paris XI, 91405 Orsay, France"
        }
      ]
    }
  ],
  "member": "317",
  "reference": [
    {
      "key": "2024021006554727900_r1",
      "doi-asserted-by": "crossref",
      "first-page": "77",
      "DOI": "10.1080/00268978700100061",
      "volume": "60",
      "year": "1987",
      "journal-title": "Mol. Phys."
    },
    {
      "key": "2024021006554727900_r2",
      "doi-asserted-by": "crossref",
      "first-page": "1295",
      "DOI": "10.1063/1.453313",
      "volume": "87",
      "year": "1987",
      "journal-title": "J. Chem. Phys."
    },
    {
      "key": "2024021006554727900_r2a",
      "doi-asserted-by": "crossref",
      "first-page": "5969",
      "DOI": "10.1063/1.455752",
      "volume": "89",
      "year": "1988",
      "journal-title": "J. Chem. Phys."
    },
    {
      "key": "2024021006554727900_r3",
      "doi-asserted-by": "crossref",
      "first-page": "5861",
      "DOI": "10.1063/1.455537",
      "volume": "89",
      "year": "1988",
      "journal-title": "J. Chem. Phys."
    },
    {
      "key": "2024021006554727900_r4",
      "doi-asserted-by": "crossref",
      "first-page": "111",
      "DOI": "10.1098/rspa.1980.0139",
      "volume": "373",
      "year": "1980",
      "journal-title": "Proc. R. Soc. London Ser. A"
    },
    {
      "key": "2024021006554727900_r5",
      "doi-asserted-by": "crossref",
      "first-page": "1171",
      "DOI": "10.1080/00268978500101971",
      "volume": "55",
      "year": "1985",
      "journal-title": "Mol. Phys."
    },
    {
      "key": "2024021006554727900_r6",
      "doi-asserted-by": "crossref",
      "first-page": "809",
      "DOI": "10.1080/00268977400102161",
      "volume": "28",
      "year": "1974",
      "journal-title": "Mol. Phys."
    },
    {
      "key": "2024021006554727900_r7",
      "first-page": "1087",
      "volume": "26",
      "year": "1976",
      "journal-title": "Czech. J. Phys. B"
    },
    {
      "key": "2024021006554727900_r8",
      "first-page": "40",
      "volume": "3",
      "year": "1979",
      "journal-title": "J. Phys. Paris. C"
    },
    {
      "key": "2024021006554727900_r8a",
      "first-page": "42",
      "volume": "51",
      "year": "1981",
      "journal-title": "Mol. Phys."
    },
    {
      "key": "2024021006554727900_r9",
      "doi-asserted-by": "crossref",
      "first-page": "2775",
      "DOI": "10.1103/PhysRevB.19.2775",
      "volume": "19",
      "year": "1979",
      "journal-title": "Phys. Rev. B"
    },
    {
      "key": "2024021006554727900_r10",
      "doi-asserted-by": "crossref",
      "first-page": "89",
      "DOI": "10.1146/annurev.pc.38.100187.000513",
      "volume": "38",
      "year": "1987",
      "journal-title": "Annu. Rev. Phys. Chem."
    },
    {
      "key": "2024021006554727900_r11",
      "doi-asserted-by": "crossref",
      "first-page": "1769",
      "DOI": "10.1063/1.450476",
      "volume": "84",
      "year": "1986",
      "journal-title": "J. Chem. Phys."
    },
    {
      "key": "2024021006554727900_r12",
      "first-page": "1242",
      "volume": "54",
      "year": "1985",
      "journal-title": "Mol. Phys."
    },
    {
      "key": "2024021006554727900_r13",
      "doi-asserted-by": "crossref",
      "first-page": "653",
      "DOI": "10.1080/00268978500101621",
      "volume": "55",
      "year": "1985",
      "journal-title": "Mol. Phys."
    },
    {
      "key": "2024021006554727900_r14",
      "doi-asserted-by": "crossref",
      "first-page": "1129",
      "DOI": "10.1007/BF01009537",
      "volume": "48",
      "year": "1987",
      "journal-title": "J. Stat. Phys."
    },
    {
      "key": "2024021006554727900_r15",
      "doi-asserted-by": "crossref",
      "first-page": "4146",
      "DOI": "10.1063/1.451925",
      "volume": "86",
      "year": "1987",
      "journal-title": "J. Chem. Phys."
    },
    {
      "key": "2024021006554727900_r16",
      "doi-asserted-by": "crossref",
      "first-page": "5971",
      "DOI": "10.1063/1.451510",
      "volume": "85",
      "year": "1986",
      "journal-title": "J. Chem. Phys."
    },
    {
      "key": "2024021006554727900_r16a",
      "doi-asserted-by": "crossref",
      "first-page": "4853",
      "DOI": "10.1063/1.452848",
      "volume": "87",
      "year": "1987",
      "journal-title": "J. Chem. Phys."
    },
    {
      "key": "2024021006554727900_r16b",
      "doi-asserted-by": "crossref",
      "first-page": "1698",
      "DOI": "10.1103/PhysRevLett.59.1698",
      "volume": "59",
      "year": "1987",
      "journal-title": "Phys. Rev. Lett."
    },
    {
      "key": "2024021006554727900_r16c",
      "doi-asserted-by": "crossref",
      "first-page": "2004",
      "DOI": "10.1063/1.454074",
      "volume": "88",
      "year": "1988",
      "journal-title": "J. Chem. Phys."
    },
    {
      "key": "2024021006554727900_r17",
      "doi-asserted-by": "crossref",
      "first-page": "1539",
      "DOI": "10.1088/0305-4470/16/7/030",
      "volume": "16",
      "year": "1983",
      "journal-title": "J. Phys. A"
    },
    {
      "key": "2024021006554727900_r17a",
      "doi-asserted-by": "crossref",
      "first-page": "221",
      "DOI": "10.1080/00268978300101121",
      "volume": "49",
      "year": "1983",
      "journal-title": "Mol. Phys."
    },
    {
      "key": "2024021006554727900_r18",
      "doi-asserted-by": "crossref",
      "first-page": "583",
      "DOI": "10.1103/PhysRevA.30.583",
      "volume": "30",
      "year": "1984",
      "journal-title": "Phys. Rev. A"
    },
    {
      "key": "2024021006554727900_r19",
      "doi-asserted-by": "crossref",
      "first-page": "2725",
      "DOI": "10.1103/PhysRevA.33.2725",
      "volume": "33",
      "year": "1986",
      "journal-title": "Phys. Rev. A"
    },
    {
      "key": "2024021006554727900_r20",
      "doi-asserted-by": "crossref",
      "first-page": "325",
      "DOI": "10.1103/PhysRevLett.60.325",
      "volume": "60",
      "year": "1988",
      "journal-title": "Phys. Rev. Lett."
    },
    {
      "key": "2024021006554727900_r21",
      "doi-asserted-by": "crossref",
      "first-page": "2184",
      "DOI": "10.1103/PhysRevLett.59.2184",
      "volume": "59",
      "year": "1987",
      "journal-title": "Phys. Rev. Lett."
    },
    {
      "key": "2024021006554727900_r22",
      "doi-asserted-by": "crossref",
      "first-page": "1939",
      "DOI": "10.1063/1.445973",
      "volume": "79",
      "year": "1983",
      "journal-title": "J. Chem. Phys."
    },
    {
      "key": "2024021006554727900_r23",
      "doi-asserted-by": "crossref",
      "first-page": "627",
      "DOI": "10.1111/j.1749-6632.1949.tb27296.x",
      "volume": "51",
      "year": "1949",
      "journal-title": "Ann. N. Y. Acad. Sci."
    },
    {
      "key": "2024021006554727900_r24",
      "doi-asserted-by": "crossref",
      "first-page": "4141",
      "DOI": "10.1063/1.1673914",
      "volume": "53",
      "year": "1970",
      "journal-title": "J. Chem. Phys."
    },
    {
      "key": "2024021006554727900_r25",
      "doi-asserted-by": "crossref",
      "first-page": "5024",
      "DOI": "10.1063/1.1679090",
      "volume": "58",
      "year": "1973",
      "journal-title": "J. Phys. Chem."
    },
    {
      "key": "2024021006554727900_r26",
      "first-page": "529",
      "volume": "82",
      "year": "1985",
      "journal-title": "J. Chem. Phys."
    },
    {
      "key": "2024021006554727900_r27"
    }
  ],
  "container-title": "The Journal of Chemical Physics",
  "original-title": [],
  "language": "en",
  "link": [
    {
      "URL": "https://pubs.aip.org/aip/jcp/article-pdf/89/11/6941/18973535/6941_1_online.pdf",
      "content-type": "application/pdf",
      "content-version": "vor",
      "intended-application": "syndication"
    },
    {
      "URL": "https://pubs.aip.org/aip/jcp/article-pdf/89/11/6941/18973535/6941_1_online.pdf",
      "content-type": "unspecified",
      "content-version": "vor",
      "intended-application": "similarity-checking"
    }
  ],
  "deposited": {
    "date-parts": [
      [
        2024,
        2,
        10
      ]
    ],
    "date-time": "2024-02-10T08:48:10Z",
    "timestamp": 1707554890000
  },
  "score": 1,
  "resource": {
    "primary": {
      "URL": "https://pubs.aip.org/jcp/article/89/11/6941/315006/Density-functional-theory-applied-to-the-isotropic"
    }
  },
  "subtitle": [],
  "short-title": [],
  "issued": {
    "date-parts": [
      [
        1988,
        12,
        1
      ]
    ]
  },
  "references-count": 33,
  "journal-issue": {
    "issue": "11",
    "published-print": {
      "date-parts": [
        [
          1988,
          12,
          1
        ]
      ]
    }
  },
  "URL": "http://dx.doi.org/10.1063/1.455319",
  "relation": {},
  "ISSN": [
    "0021-9606",
    "1089-7690"
  ],
  "subject": [],
  "published-other": {
    "date-parts": [
      [
        1988,
        12,
        1
      ]
    ]
  },
  "published": {
    "date-parts": [
      [
        1988,
        12,
        1
      ]
    ]
  }
}