DOI: 10.1063/1.1430744. Molecular simulation of crystal growth in <i>n</i>-eicosane

Molecular simulation of crystal growth in n-eicosane

10.1063/1.1430744

Crossref journal-article

AIP Publishing

The Journal of Chemical Physics (317)

Abstract

Molecular dynamics is used to obtain crystal growth rates for a model n-alkane. A united atom model of bulk n-eicosane exhibits an observable phase change from an amorphous phase to a close-packed hexagonal phase, in the presence of a crystal surface. Rates are calculated from the translation of the order–disorder transition in the simulation cell as a function of time. The temperature dependence of crystallization is analyzed in terms of Ziabicki’s rate model, and behavior is considered in light of more coarse-grained models.

Bibliography

Waheed, N., Lavine, M. S., & Rutledge, G. C. (2002). Molecular simulation of crystal growth in n-eicosane. The Journal of Chemical Physics, 116(5), 2301â2309.

Authors 3

N. Waheed (first)
M. S. Lavine (additional)
G. C. Rutledge (additional)

References 42 Referenced 110

{'key': '2024020712375033300_r1'}
{'key': '2024020712375033300_r2', 'first-page': '279', 'volume': '32', 'year': '1978', 'journal-title': 'Chimia'} / Chimia (1978)
10.1063/1.1713189 / J. Appl. Phys. (1964)
10.1002/pol.1955.120178503 / J. Polym. Sci. (1955)
{'key': '2024020712375033300_r5'}
10.1016/S0032-3861(97)00071-2 / Polymer (1997)
10.1103/PhysRevLett.56.2708 / Phys. Rev. Lett. (1986)
10.1021/ma60070a047 / Macromolecules (1979)
10.1007/s101890070030 / Eur. Phys. J. E (2000)
10.1007/BF00654119 / Colloid Polym. Sci. (1991)
10.1295/polymj.30.485 / Polym. J. (Tokyo) (1998)
10.1063/1.1750631 / J. Chem. Phys. (1940)
10.1002/app.1973.070170404 / J. Appl. Polym. Sci. (1973)
10.1016/S0377-0257(00)00088-4 / J. Non-Newtonian Fluid Mech. (2000)
10.1016/0079-6700(90)90008-O / Prog. Polym. Sci. (1990)
10.1016/0032-3861(72)90124-3 / Polymer (1972)
10.1007/BF00656623 / Colloid Polym. Sci. (1996)
10.1039/a905658k / Phys. Chem. Chem. Phys. (1999)
10.1103/PhysRevLett.81.373 / Phys. Rev. Lett. (1998)
10.1021/ma00068a012 / Macromolecules (1993)
10.1063/1.476826 / J. Chem. Phys. (1998)
10.1039/a809048c / Phys. Chem. Chem. Phys. (1999)
10.1063/1.477179 / J. Chem. Phys. (1998)
10.1063/1.478941 / J. Chem. Phys. (1999)
10.1063/1.1287062 / J. Chem. Phys. (2000)
10.1063/1.468031 / J. Chem. Phys. (1994)
10.1063/1.466928 / J. Chem. Phys. (1994)
10.1063/1.475830 / J. Chem. Phys. (1998)
10.1016/0032-3861(90)90273-2 / Polymer (1990)
10.1063/1.477992 / J. Chem. Phys. (1999)
10.1063/1.477068 / J. Chem. Phys. (1998)
10.1103/PhysRevE.61.4185 / Phys. Rev. E (2000)
10.1063/1.469740 / J. Chem. Phys. (1995)
10.1016/0039-6028(73)90264-1 / Surf. Sci. (1973)
10.1063/1.448118 / J. Chem. Phys. (1984)
10.1006/jmbi.1995.0351 / J. Mol. Biol. (1995)
10.1021/j100055a030 / J. Phys. Chem. (1994)
10.1063/1.481263 / J. Chem. Phys. (2000)
{'key': '2024020712375033300_r39'}
10.1063/1.1658462 / J. Appl. Phys. (1970)
10.1080/15421407408083141 / Mol. Cryst. Liq. Cryst. (1974)
10.1039/f19898503221 / J. Chem. Soc., Faraday Trans. 1 (1989)

Dates

Type	When
Created	23 years, 1 month ago (July 26, 2002, 9:24 a.m.)
Deposited	1 year, 6 months ago (Feb. 7, 2024, 2:14 p.m.)
Indexed	2 months, 1 week ago (June 27, 2025, 3:28 a.m.)
Issued	23 years, 7 months ago (Feb. 1, 2002)
Published	23 years, 7 months ago (Feb. 1, 2002)
Published Print	23 years, 7 months ago (Feb. 1, 2002)

Funders 0

None

BibTeX

@article{Waheed_2002, title={Molecular simulation of crystal growth in n-eicosane}, volume={116}, ISSN={1089-7690}, url={http://dx.doi.org/10.1063/1.1430744}, DOI={10.1063/1.1430744}, number={5}, journal={The Journal of Chemical Physics}, publisher={AIP Publishing}, author={Waheed, N. and Lavine, M. S. and Rutledge, G. C.}, year={2002}, month=feb, pages={2301–2309} }

JSON

{
  "indexed": {
    "date-parts": [
      [
        2025,
        6,
        27
      ]
    ],
    "date-time": "2025-06-27T07:28:39Z",
    "timestamp": 1751009319325
  },
  "reference-count": 42,
  "publisher": "AIP Publishing",
  "issue": "5",
  "content-domain": {
    "domain": [
      "pubs.aip.org"
    ],
    "crossmark-restriction": true
  },
  "published-print": {
    "date-parts": [
      [
        2002,
        2,
        1
      ]
    ]
  },
  "abstract": "<jats:p>Molecular dynamics is used to obtain crystal growth rates for a model n-alkane. A united atom model of bulk n-eicosane exhibits an observable phase change from an amorphous phase to a close-packed hexagonal phase, in the presence of a crystal surface. Rates are calculated from the translation of the order\u2013disorder transition in the simulation cell as a function of time. The temperature dependence of crystallization is analyzed in terms of Ziabicki\u2019s rate model, and behavior is considered in light of more coarse-grained models.</jats:p>",
  "DOI": "10.1063/1.1430744",
  "type": "journal-article",
  "created": {
    "date-parts": [
      [
        2002,
        7,
        26
      ]
    ],
    "date-time": "2002-07-26T13:24:23Z",
    "timestamp": 1027689863000
  },
  "page": "2301-2309",
  "update-policy": "http://dx.doi.org/10.1063/aip-crossmark-policy-page",
  "source": "Crossref",
  "is-referenced-by-count": 110,
  "title": "Molecular simulation of crystal growth in <i>n</i>-eicosane",
  "prefix": "10.1063",
  "volume": "116",
  "author": [
    {
      "given": "N.",
      "family": "Waheed",
      "sequence": "first",
      "affiliation": [
        {
          "name": "Department of Chemical Engineering, Massachusetts Institute of Technology, Cambridge, Massachusetts\u200902139"
        }
      ]
    },
    {
      "given": "M. S.",
      "family": "Lavine",
      "sequence": "additional",
      "affiliation": [
        {
          "name": "Department of Chemical Engineering, Massachusetts Institute of Technology, Cambridge, Massachusetts\u200902139"
        }
      ]
    },
    {
      "given": "G. C.",
      "family": "Rutledge",
      "sequence": "additional",
      "affiliation": [
        {
          "name": "Department of Chemical Engineering, Massachusetts Institute of Technology, Cambridge, Massachusetts\u200902139"
        }
      ]
    }
  ],
  "member": "317",
  "reference": [
    {
      "key": "2024020712375033300_r1"
    },
    {
      "key": "2024020712375033300_r2",
      "first-page": "279",
      "volume": "32",
      "year": "1978",
      "journal-title": "Chimia"
    },
    {
      "key": "2024020712375033300_r3",
      "doi-asserted-by": "crossref",
      "first-page": "3115",
      "DOI": "10.1063/1.1713189",
      "volume": "35",
      "year": "1964",
      "journal-title": "J. Appl. Phys."
    },
    {
      "key": "2024020712375033300_r4",
      "doi-asserted-by": "crossref",
      "first-page": "351",
      "DOI": "10.1002/pol.1955.120178503",
      "volume": "17",
      "year": "1955",
      "journal-title": "J. Polym. Sci."
    },
    {
      "key": "2024020712375033300_r5"
    },
    {
      "key": "2024020712375033300_r6",
      "doi-asserted-by": "crossref",
      "first-page": "3151",
      "DOI": "10.1016/S0032-3861(97)00071-2",
      "volume": "38",
      "year": "1997",
      "journal-title": "Polymer"
    },
    {
      "key": "2024020712375033300_r7",
      "doi-asserted-by": "crossref",
      "first-page": "2708",
      "DOI": "10.1103/PhysRevLett.56.2708",
      "volume": "56",
      "year": "1986",
      "journal-title": "Phys. Rev. Lett."
    },
    {
      "key": "2024020712375033300_r8",
      "doi-asserted-by": "crossref",
      "first-page": "770",
      "DOI": "10.1021/ma60070a047",
      "volume": "12",
      "year": "1979",
      "journal-title": "Macromolecules"
    },
    {
      "key": "2024020712375033300_r9",
      "doi-asserted-by": "crossref",
      "first-page": "165",
      "DOI": "10.1007/s101890070030",
      "volume": "3",
      "year": "2000",
      "journal-title": "Eur. Phys. J. E"
    },
    {
      "key": "2024020712375033300_r10",
      "doi-asserted-by": "crossref",
      "first-page": "1118",
      "DOI": "10.1007/BF00654119",
      "volume": "269",
      "year": "1991",
      "journal-title": "Colloid Polym. Sci."
    },
    {
      "key": "2024020712375033300_r11",
      "doi-asserted-by": "crossref",
      "first-page": "485",
      "DOI": "10.1295/polymj.30.485",
      "volume": "30",
      "year": "1998",
      "journal-title": "Polym. J. (Tokyo)"
    },
    {
      "key": "2024020712375033300_r12",
      "doi-asserted-by": "crossref",
      "first-page": "212",
      "DOI": "10.1063/1.1750631",
      "volume": "8",
      "year": "1940",
      "journal-title": "J. Chem. Phys."
    },
    {
      "key": "2024020712375033300_r13",
      "doi-asserted-by": "crossref",
      "first-page": "1031",
      "DOI": "10.1002/app.1973.070170404",
      "volume": "17",
      "year": "1973",
      "journal-title": "J. Appl. Polym. Sci."
    },
    {
      "key": "2024020712375033300_r14",
      "doi-asserted-by": "crossref",
      "first-page": "27",
      "DOI": "10.1016/S0377-0257(00)00088-4",
      "volume": "92",
      "year": "2000",
      "journal-title": "J. Non-Newtonian Fluid Mech."
    },
    {
      "key": "2024020712375033300_r15",
      "doi-asserted-by": "crossref",
      "first-page": "629",
      "DOI": "10.1016/0079-6700(90)90008-O",
      "volume": "15",
      "year": "1990",
      "journal-title": "Prog. Polym. Sci."
    },
    {
      "key": "2024020712375033300_r16",
      "doi-asserted-by": "crossref",
      "first-page": "595",
      "DOI": "10.1016/0032-3861(72)90124-3",
      "volume": "13",
      "year": "1972",
      "journal-title": "Polymer"
    },
    {
      "key": "2024020712375033300_r17",
      "doi-asserted-by": "crossref",
      "first-page": "938",
      "DOI": "10.1007/BF00656623",
      "volume": "274",
      "year": "1996",
      "journal-title": "Colloid Polym. Sci."
    },
    {
      "key": "2024020712375033300_r18",
      "doi-asserted-by": "crossref",
      "first-page": "5179",
      "DOI": "10.1039/a905658k",
      "volume": "1",
      "year": "1999",
      "journal-title": "Phys. Chem. Chem. Phys."
    },
    {
      "key": "2024020712375033300_r19",
      "doi-asserted-by": "crossref",
      "first-page": "373",
      "DOI": "10.1103/PhysRevLett.81.373",
      "volume": "81",
      "year": "1998",
      "journal-title": "Phys. Rev. Lett."
    },
    {
      "key": "2024020712375033300_r20",
      "doi-asserted-by": "crossref",
      "first-page": "4144",
      "DOI": "10.1021/ma00068a012",
      "volume": "26",
      "year": "1993",
      "journal-title": "Macromolecules"
    },
    {
      "key": "2024020712375033300_r21",
      "doi-asserted-by": "crossref",
      "first-page": "2536",
      "DOI": "10.1063/1.476826",
      "volume": "109",
      "year": "1998",
      "journal-title": "J. Chem. Phys."
    },
    {
      "key": "2024020712375033300_r22",
      "doi-asserted-by": "crossref",
      "first-page": "2491",
      "DOI": "10.1039/a809048c",
      "volume": "1",
      "year": "1999",
      "journal-title": "Phys. Chem. Chem. Phys."
    },
    {
      "key": "2024020712375033300_r23",
      "doi-asserted-by": "crossref",
      "first-page": "5614",
      "DOI": "10.1063/1.477179",
      "volume": "109",
      "year": "1998",
      "journal-title": "J. Chem. Phys."
    },
    {
      "key": "2024020712375033300_r24",
      "doi-asserted-by": "crossref",
      "first-page": "9757",
      "DOI": "10.1063/1.478941",
      "volume": "110",
      "year": "1999",
      "journal-title": "J. Chem. Phys."
    },
    {
      "key": "2024020712375033300_r25",
      "doi-asserted-by": "crossref",
      "first-page": "3351",
      "DOI": "10.1063/1.1287062",
      "volume": "113",
      "year": "2000",
      "journal-title": "J. Chem. Phys."
    },
    {
      "key": "2024020712375033300_r26",
      "doi-asserted-by": "crossref",
      "first-page": "9033",
      "DOI": "10.1063/1.468031",
      "volume": "101",
      "year": "1994",
      "journal-title": "J. Chem. Phys."
    },
    {
      "key": "2024020712375033300_r27",
      "doi-asserted-by": "crossref",
      "first-page": "640",
      "DOI": "10.1063/1.466928",
      "volume": "100",
      "year": "1994",
      "journal-title": "J. Chem. Phys."
    },
    {
      "key": "2024020712375033300_r28",
      "doi-asserted-by": "crossref",
      "first-page": "4305",
      "DOI": "10.1063/1.475830",
      "volume": "108",
      "year": "1998",
      "journal-title": "J. Chem. Phys."
    },
    {
      "key": "2024020712375033300_r29",
      "doi-asserted-by": "crossref",
      "first-page": "586",
      "DOI": "10.1016/0032-3861(90)90273-2",
      "volume": "31",
      "year": "1990",
      "journal-title": "Polymer"
    },
    {
      "key": "2024020712375033300_r30",
      "doi-asserted-by": "crossref",
      "first-page": "2692",
      "DOI": "10.1063/1.477992",
      "volume": "110",
      "year": "1999",
      "journal-title": "J. Chem. Phys."
    },
    {
      "key": "2024020712375033300_r31",
      "doi-asserted-by": "crossref",
      "first-page": "4638",
      "DOI": "10.1063/1.477068",
      "volume": "109",
      "year": "1998",
      "journal-title": "J. Chem. Phys."
    },
    {
      "key": "2024020712375033300_r32",
      "doi-asserted-by": "crossref",
      "first-page": "4185",
      "DOI": "10.1103/PhysRevE.61.4185",
      "volume": "61",
      "year": "2000",
      "journal-title": "Phys. Rev. E"
    },
    {
      "key": "2024020712375033300_r33",
      "doi-asserted-by": "crossref",
      "first-page": "1702",
      "DOI": "10.1063/1.469740",
      "volume": "103",
      "year": "1995",
      "journal-title": "J. Chem. Phys."
    },
    {
      "key": "2024020712375033300_r34",
      "doi-asserted-by": "crossref",
      "first-page": "317",
      "DOI": "10.1016/0039-6028(73)90264-1",
      "volume": "36",
      "year": "1973",
      "journal-title": "Surf. Sci."
    },
    {
      "key": "2024020712375033300_r35",
      "doi-asserted-by": "crossref",
      "first-page": "3684",
      "DOI": "10.1063/1.448118",
      "volume": "81",
      "year": "1984",
      "journal-title": "J. Chem. Phys."
    },
    {
      "key": "2024020712375033300_r36",
      "doi-asserted-by": "crossref",
      "first-page": "955",
      "DOI": "10.1006/jmbi.1995.0351",
      "volume": "249",
      "year": "1995",
      "journal-title": "J. Mol. Biol."
    },
    {
      "key": "2024020712375033300_r37",
      "doi-asserted-by": "crossref",
      "first-page": "1222",
      "DOI": "10.1021/j100055a030",
      "volume": "98",
      "year": "1994",
      "journal-title": "J. Phys. Chem."
    },
    {
      "key": "2024020712375033300_r38",
      "doi-asserted-by": "crossref",
      "first-page": "6873",
      "DOI": "10.1063/1.481263",
      "volume": "112",
      "year": "2000",
      "journal-title": "J. Chem. Phys."
    },
    {
      "key": "2024020712375033300_r39"
    },
    {
      "key": "2024020712375033300_r40",
      "doi-asserted-by": "crossref",
      "first-page": "4316",
      "DOI": "10.1063/1.1658462",
      "volume": "41",
      "year": "1970",
      "journal-title": "J. Appl. Phys."
    },
    {
      "key": "2024020712375033300_r41",
      "doi-asserted-by": "crossref",
      "first-page": "337",
      "DOI": "10.1080/15421407408083141",
      "volume": "27",
      "year": "1974",
      "journal-title": "Mol. Cryst. Liq. Cryst."
    },
    {
      "key": "2024020712375033300_r42",
      "doi-asserted-by": "crossref",
      "first-page": "3221",
      "DOI": "10.1039/f19898503221",
      "volume": "85",
      "year": "1989",
      "journal-title": "J. Chem. Soc., Faraday Trans. 1"
    }
  ],
  "container-title": "The Journal of Chemical Physics",
  "original-title": [],
  "language": "en",
  "link": [
    {
      "URL": "https://pubs.aip.org/aip/jcp/article-pdf/116/5/2301/19315423/2301_1_online.pdf",
      "content-type": "application/pdf",
      "content-version": "vor",
      "intended-application": "syndication"
    },
    {
      "URL": "https://pubs.aip.org/aip/jcp/article-pdf/116/5/2301/19315423/2301_1_online.pdf",
      "content-type": "unspecified",
      "content-version": "vor",
      "intended-application": "similarity-checking"
    }
  ],
  "deposited": {
    "date-parts": [
      [
        2024,
        2,
        7
      ]
    ],
    "date-time": "2024-02-07T19:14:01Z",
    "timestamp": 1707333241000
  },
  "score": 1,
  "resource": {
    "primary": {
      "URL": "https://pubs.aip.org/jcp/article/116/5/2301/294611/Molecular-simulation-of-crystal-growth-in-n"
    }
  },
  "subtitle": [],
  "short-title": [],
  "issued": {
    "date-parts": [
      [
        2002,
        2,
        1
      ]
    ]
  },
  "references-count": 42,
  "journal-issue": {
    "issue": "5",
    "published-print": {
      "date-parts": [
        [
          2002,
          2,
          1
        ]
      ]
    }
  },
  "URL": "http://dx.doi.org/10.1063/1.1430744",
  "relation": {},
  "ISSN": [
    "0021-9606",
    "1089-7690"
  ],
  "subject": [],
  "published-other": {
    "date-parts": [
      [
        2002,
        2,
        1
      ]
    ]
  },
  "published": {
    "date-parts": [
      [
        2002,
        2,
        1
      ]
    ]
  }
}