DOI: 10.1063/1.468437. Fluid alkanes in confined geometries

10.1063/1.468437

Crossref journal-article

AIP Publishing

The Journal of Chemical Physics (317)

Abstract

A comparative study of confined fluid films composed of three different alkanes has been carried out using molecular dynamic simulation techniques. The films were confined in thin slit pores, only a few molecular diameters thick, and the substances studied were n-butane, n-decane, and 5-butyl-nonane. The properties of the film were obtained in equilibrium conditions and under shear. All the studied films show a strong layering of the distribution of methylene subunits. Chains at the solid boundaries align with the walls and show a tendency to stretch. The diffusion parallel to the solid walls is found to be higher in the proximity of the walls than in the inner part of the pore. The molecular motion normal to the confining walls can be described as noncorrelated molecular transitions between the contact layer and the inner part of the pore. Shear flow was induced in the film by moving the solid walls. The resulting velocity profiles across the pore were computed as well as the viscosity of the films. The viscosities of the confined fluids in the three cases appear to be the same as those of the bulk, within the uncertainty of the results. No significant influence of the shear flow on the inter- or intramolecular was found.

Bibliography

Padilla, P., & Toxvaerd, S. (1994). Fluid alkanes in confined geometries. The Journal of Chemical Physics, 101(2), 1490â1502.

Authors 2

Paz Padilla (first)
So/ren Toxvaerd (additional)

References 40 Referenced 60

10.1063/1.453196 / J. Chem. Phys. (1987)
10.1063/1.454367 / J. Chem. Phys. (1988)
10.1126/science.240.4849.189 / Science (1988)
10.1021/ma00187a032 / Macromolecules (1988)
10.1126/science.259.5099.1305 / Science (1993)
10.1063/1.459067 / J. Chem. Phys. (1990)
10.1016/0021-9797(86)90376-0 / J. Colloid Interface Sci. (1986)
10.1016/0021-9797(89)90459-1 / J. Colloid Interface Sci. (1989)
10.1021/la00094a029 / Langmuir (1990)
10.1103/PhysRevLett.66.2758 / Phys. Rev. Lett. (1991)
10.1021/ma00224a014 / Macromolecules (1990)
10.1063/1.463901 / J. Chem. Phys. (1992)
10.1063/1.454371 / J. Chem. Phys. (1988)
10.1002/polb.1989.090270302 / J. Polym. Sci. Part B Polym. Phys. (1989)
10.1063/1.457840 / J. Chem. Phys. (1990)
10.1063/1.454823 / J. Chem. Phys. (1988)
10.1063/1.454973 / J. Chem. Phys. (1988)
10.1063/1.459531 / J. Chem. Phys. (1990)
10.1063/1.455611 / J. Chem. Phys. (1988)
10.1063/1.464619 / J. Chem. Phys. (1993)
10.1063/1.463130 / J. Chem. Phys. (1992)
{'key': '2024021105370994800_r22', 'first-page': '3143', 'volume': '22', 'year': '1989', 'journal-title': 'J. Chem. Phys.'} / J. Chem. Phys. (1989)
10.1103/PhysRevLett.68.3448 / Phys. Rev. Lett. (1992)
10.1021/j100137a029 / J. Phys. Chem. (1993)
10.1063/1.458709 / J. Chem. Phys. (1990)
10.1063/1.460475 / J. Chem. Phys. (1991)
10.1063/1.450613 / J. Chem. Phys. (1986)
10.1016/0039-6028(73)90264-1 / Surf. Sci. (1973)
10.1063/1.458541 / J. Chem. Phys. (1990)
10.1016/0021-9614(83)90007-1 / J. Chem. Thermodynam. (1983)
10.1007/BF00503880 / Int. J. Thermophys. (1992)
10.1016/0254-0584(85)90035-5 / Mater. Chem. Phys. (1985)
10.1063/1.454211 / J. Chem. Phys. (1988)
10.1063/1.441243 / J. Chem. Phys. (1981)
10.1063/1.449375 / J. Chem. Phys. (1985)
{'key': '2024021105370994800_r36', 'first-page': '509', 'volume': '95', 'year': '1991', 'journal-title': 'J. Chem. Phys.'} / J. Chem. Phys. (1991)
10.1080/00268979300101281 / Mol. Phys. (1993)
10.1063/1.452731 / J. Chem. Phys. (1987)
10.1063/1.463488 / J. Chem. Phys. (1992)
{'key': '2024021105370994800_r40'}

Dates

Type	When
Created	23 years, 1 month ago (July 26, 2002, 8:12 a.m.)
Deposited	1 year, 6 months ago (Feb. 11, 2024, 12:37 a.m.)
Indexed	1 year, 6 months ago (Feb. 11, 2024, 4:42 a.m.)
Issued	31 years, 1 month ago (July 15, 1994)
Published	31 years, 1 month ago (July 15, 1994)
Published Print	31 years, 1 month ago (July 15, 1994)

Funders 0

None

BibTeX

@article{Padilla_1994, title={Fluid alkanes in confined geometries}, volume={101}, ISSN={1089-7690}, url={http://dx.doi.org/10.1063/1.468437}, DOI={10.1063/1.468437}, number={2}, journal={The Journal of Chemical Physics}, publisher={AIP Publishing}, author={Padilla, Paz and Toxvaerd, So/ren}, year={1994}, month=jul, pages={1490–1502} }

JSON

{
  "indexed": {
    "date-parts": [
      [
        2024,
        2,
        11
      ]
    ],
    "date-time": "2024-02-11T09:42:35Z",
    "timestamp": 1707644555128
  },
  "reference-count": 40,
  "publisher": "AIP Publishing",
  "issue": "2",
  "content-domain": {
    "domain": [
      "pubs.aip.org"
    ],
    "crossmark-restriction": true
  },
  "published-print": {
    "date-parts": [
      [
        1994,
        7,
        15
      ]
    ]
  },
  "abstract": "<jats:p>A comparative study of confined fluid films composed of three different alkanes has been carried out using molecular dynamic simulation techniques. The films were confined in thin slit pores, only a few molecular diameters thick, and the substances studied were n-butane, n-decane, and 5-butyl-nonane. The properties of the film were obtained in equilibrium conditions and under shear. All the studied films show a strong layering of the distribution of methylene subunits. Chains at the solid boundaries align with the walls and show a tendency to stretch. The diffusion parallel to the solid walls is found to be higher in the proximity of the walls than in the inner part of the pore. The molecular motion normal to the confining walls can be described as noncorrelated molecular transitions between the contact layer and the inner part of the pore. Shear flow was induced in the film by moving the solid walls. The resulting velocity profiles across the pore were computed as well as the viscosity of the films. The viscosities of the confined fluids in the three cases appear to be the same as those of the bulk, within the uncertainty of the results. No significant influence of the shear flow on the inter- or intramolecular was found.</jats:p>",
  "DOI": "10.1063/1.468437",
  "type": "journal-article",
  "created": {
    "date-parts": [
      [
        2002,
        7,
        26
      ]
    ],
    "date-time": "2002-07-26T12:12:57Z",
    "timestamp": 1027685577000
  },
  "page": "1490-1502",
  "update-policy": "http://dx.doi.org/10.1063/aip-crossmark-policy-page",
  "source": "Crossref",
  "is-referenced-by-count": 60,
  "title": "Fluid alkanes in confined geometries",
  "prefix": "10.1063",
  "volume": "101",
  "author": [
    {
      "given": "Paz",
      "family": "Padilla",
      "sequence": "first",
      "affiliation": [
        {
          "name": "Department of Chemistry, H. C. O/rsted Institute, University of Copenhagen, DK-2100 Copenhagen O/, Denmark"
        }
      ]
    },
    {
      "given": "So/ren",
      "family": "Toxvaerd",
      "sequence": "additional",
      "affiliation": [
        {
          "name": "Department of Chemistry, H. C. O/rsted Institute, University of Copenhagen, DK-2100 Copenhagen O/, Denmark"
        }
      ]
    }
  ],
  "member": "317",
  "reference": [
    {
      "key": "2024021105370994800_r1",
      "doi-asserted-by": "crossref",
      "first-page": "1834",
      "DOI": "10.1063/1.453196",
      "volume": "87",
      "year": "1987",
      "journal-title": "J. Chem. Phys."
    },
    {
      "key": "2024021105370994800_r2",
      "doi-asserted-by": "crossref",
      "first-page": "7162",
      "DOI": "10.1063/1.454367",
      "volume": "88",
      "year": "1988",
      "journal-title": "J. Chem. Phys."
    },
    {
      "key": "2024021105370994800_r3",
      "doi-asserted-by": "crossref",
      "first-page": "189",
      "DOI": "10.1126/science.240.4849.189",
      "volume": "240",
      "year": "1988",
      "journal-title": "Science"
    },
    {
      "key": "2024021105370994800_r4",
      "doi-asserted-by": "crossref",
      "first-page": "2836",
      "DOI": "10.1021/ma00187a032",
      "volume": "21",
      "year": "1988",
      "journal-title": "Macromolecules"
    },
    {
      "key": "2024021105370994800_r5",
      "doi-asserted-by": "crossref",
      "first-page": "1305",
      "DOI": "10.1126/science.259.5099.1305",
      "volume": "259",
      "year": "1993",
      "journal-title": "Science"
    },
    {
      "key": "2024021105370994800_r6",
      "doi-asserted-by": "crossref",
      "first-page": "1895",
      "DOI": "10.1063/1.459067",
      "volume": "93",
      "year": "1990",
      "journal-title": "J. Chem. Phys."
    },
    {
      "key": "2024021105370994800_r7",
      "doi-asserted-by": "crossref",
      "first-page": "263",
      "DOI": "10.1016/0021-9797(86)90376-0",
      "volume": "110",
      "year": "1986",
      "journal-title": "J. Colloid Interface Sci."
    },
    {
      "key": "2024021105370994800_r8",
      "doi-asserted-by": "crossref",
      "first-page": "461",
      "DOI": "10.1016/0021-9797(89)90459-1",
      "volume": "129",
      "year": "1989",
      "journal-title": "J. Colloid Interface Sci."
    },
    {
      "key": "2024021105370994800_r9",
      "doi-asserted-by": "crossref",
      "first-page": "876",
      "DOI": "10.1021/la00094a029",
      "volume": "6",
      "year": "1990",
      "journal-title": "Langmuir"
    },
    {
      "key": "2024021105370994800_r10",
      "doi-asserted-by": "crossref",
      "first-page": "2758",
      "DOI": "10.1103/PhysRevLett.66.2758",
      "volume": "66",
      "year": "1991",
      "journal-title": "Phys. Rev. Lett."
    },
    {
      "key": "2024021105370994800_r11",
      "doi-asserted-by": "crossref",
      "first-page": "4856",
      "DOI": "10.1021/ma00224a014",
      "volume": "23",
      "year": "1990",
      "journal-title": "Macromolecules"
    },
    {
      "key": "2024021105370994800_r12",
      "doi-asserted-by": "crossref",
      "first-page": "4564",
      "DOI": "10.1063/1.463901",
      "volume": "97",
      "year": "1992",
      "journal-title": "J. Chem. Phys."
    },
    {
      "key": "2024021105370994800_r13",
      "doi-asserted-by": "crossref",
      "first-page": "7187",
      "DOI": "10.1063/1.454371",
      "volume": "88",
      "year": "1988",
      "journal-title": "J. Chem. Phys."
    },
    {
      "key": "2024021105370994800_r14",
      "doi-asserted-by": "crossref",
      "first-page": "489",
      "DOI": "10.1002/polb.1989.090270302",
      "volume": "27",
      "year": "1989",
      "journal-title": "J. Polym. Sci. Part B Polym. Phys."
    },
    {
      "key": "2024021105370994800_r15",
      "doi-asserted-by": "crossref",
      "first-page": "3827",
      "DOI": "10.1063/1.457840",
      "volume": "92",
      "year": "1990",
      "journal-title": "J. Chem. Phys."
    },
    {
      "key": "2024021105370994800_r16",
      "doi-asserted-by": "crossref",
      "first-page": "4374",
      "DOI": "10.1063/1.454823",
      "volume": "89",
      "year": "1988",
      "journal-title": "J. Chem. Phys."
    },
    {
      "key": "2024021105370994800_r17",
      "doi-asserted-by": "crossref",
      "first-page": "3168",
      "DOI": "10.1063/1.454973",
      "volume": "89",
      "year": "1988",
      "journal-title": "J. Chem. Phys."
    },
    {
      "key": "2024021105370994800_r18",
      "doi-asserted-by": "crossref",
      "first-page": "779",
      "DOI": "10.1063/1.459531",
      "volume": "93",
      "year": "1990",
      "journal-title": "J. Chem. Phys."
    },
    {
      "key": "2024021105370994800_r19",
      "doi-asserted-by": "crossref",
      "first-page": "5206",
      "DOI": "10.1063/1.455611",
      "volume": "89",
      "year": "1988",
      "journal-title": "J. Chem. Phys."
    },
    {
      "key": "2024021105370994800_r20",
      "doi-asserted-by": "crossref",
      "first-page": "729",
      "DOI": "10.1063/1.464619",
      "volume": "98",
      "year": "1993",
      "journal-title": "J. Chem. Phys."
    },
    {
      "key": "2024021105370994800_r21",
      "doi-asserted-by": "crossref",
      "first-page": "1937",
      "DOI": "10.1063/1.463130",
      "volume": "97",
      "year": "1992",
      "journal-title": "J. Chem. Phys."
    },
    {
      "key": "2024021105370994800_r22",
      "first-page": "3143",
      "volume": "22",
      "year": "1989",
      "journal-title": "J. Chem. Phys."
    },
    {
      "key": "2024021105370994800_r23",
      "doi-asserted-by": "crossref",
      "first-page": "3448",
      "DOI": "10.1103/PhysRevLett.68.3448",
      "volume": "68",
      "year": "1992",
      "journal-title": "Phys. Rev. Lett."
    },
    {
      "key": "2024021105370994800_r24",
      "doi-asserted-by": "crossref",
      "first-page": "9013",
      "DOI": "10.1021/j100137a029",
      "volume": "97",
      "year": "1993",
      "journal-title": "J. Phys. Chem."
    },
    {
      "key": "2024021105370994800_r25",
      "doi-asserted-by": "crossref",
      "first-page": "4290",
      "DOI": "10.1063/1.458709",
      "volume": "93",
      "year": "1990",
      "journal-title": "J. Chem. Phys."
    },
    {
      "key": "2024021105370994800_r26",
      "doi-asserted-by": "crossref",
      "first-page": "5650",
      "DOI": "10.1063/1.460475",
      "volume": "94",
      "year": "1991",
      "journal-title": "J. Chem. Phys."
    },
    {
      "key": "2024021105370994800_r27",
      "doi-asserted-by": "crossref",
      "first-page": "6933",
      "DOI": "10.1063/1.450613",
      "volume": "84",
      "year": "1986",
      "journal-title": "J. Chem. Phys."
    },
    {
      "key": "2024021105370994800_r28",
      "doi-asserted-by": "crossref",
      "first-page": "317",
      "DOI": "10.1016/0039-6028(73)90264-1",
      "volume": "36",
      "year": "1973",
      "journal-title": "Surf. Sci."
    },
    {
      "key": "2024021105370994800_r29",
      "doi-asserted-by": "crossref",
      "first-page": "5057",
      "DOI": "10.1063/1.458541",
      "volume": "92",
      "year": "1990",
      "journal-title": "J. Chem. Phys."
    },
    {
      "key": "2024021105370994800_r30",
      "doi-asserted-by": "crossref",
      "first-page": "1159",
      "DOI": "10.1016/0021-9614(83)90007-1",
      "volume": "15",
      "year": "1983",
      "journal-title": "J. Chem. Thermodynam."
    },
    {
      "key": "2024021105370994800_r31",
      "doi-asserted-by": "crossref",
      "first-page": "411",
      "DOI": "10.1007/BF00503880",
      "volume": "13",
      "year": "1992",
      "journal-title": "Int. J. Thermophys."
    },
    {
      "key": "2024021105370994800_r32",
      "doi-asserted-by": "crossref",
      "first-page": "37",
      "DOI": "10.1016/0254-0584(85)90035-5",
      "volume": "12",
      "year": "1985",
      "journal-title": "Mater. Chem. Phys."
    },
    {
      "key": "2024021105370994800_r33",
      "doi-asserted-by": "crossref",
      "first-page": "1394",
      "DOI": "10.1063/1.454211",
      "volume": "88",
      "year": "1988",
      "journal-title": "J. Chem. Phys."
    },
    {
      "key": "2024021105370994800_r34",
      "doi-asserted-by": "crossref",
      "first-page": "1998",
      "DOI": "10.1063/1.441243",
      "volume": "74",
      "year": "1981",
      "journal-title": "J. Chem. Phys."
    },
    {
      "key": "2024021105370994800_r35",
      "doi-asserted-by": "crossref",
      "first-page": "1888",
      "DOI": "10.1063/1.449375",
      "volume": "83",
      "year": "1985",
      "journal-title": "J. Chem. Phys."
    },
    {
      "key": "2024021105370994800_r36",
      "first-page": "509",
      "volume": "95",
      "year": "1991",
      "journal-title": "J. Chem. Phys."
    },
    {
      "key": "2024021105370994800_r37",
      "doi-asserted-by": "crossref",
      "first-page": "373",
      "DOI": "10.1080/00268979300101281",
      "volume": "79",
      "year": "1993",
      "journal-title": "Mol. Phys."
    },
    {
      "key": "2024021105370994800_r38",
      "doi-asserted-by": "crossref",
      "first-page": "4555",
      "DOI": "10.1063/1.452731",
      "volume": "86",
      "year": "1987",
      "journal-title": "J. Chem. Phys."
    },
    {
      "key": "2024021105370994800_r39",
      "doi-asserted-by": "crossref",
      "first-page": "7687",
      "DOI": "10.1063/1.463488",
      "volume": "97",
      "year": "1992",
      "journal-title": "J. Chem. Phys."
    },
    {
      "key": "2024021105370994800_r40"
    }
  ],
  "container-title": "The Journal of Chemical Physics",
  "original-title": [],
  "language": "en",
  "link": [
    {
      "URL": "https://pubs.aip.org/aip/jcp/article-pdf/101/2/1490/19071812/1490_1_online.pdf",
      "content-type": "application/pdf",
      "content-version": "vor",
      "intended-application": "syndication"
    },
    {
      "URL": "https://pubs.aip.org/aip/jcp/article-pdf/101/2/1490/19071812/1490_1_online.pdf",
      "content-type": "unspecified",
      "content-version": "vor",
      "intended-application": "similarity-checking"
    }
  ],
  "deposited": {
    "date-parts": [
      [
        2024,
        2,
        11
      ]
    ],
    "date-time": "2024-02-11T05:37:31Z",
    "timestamp": 1707629851000
  },
  "score": 1,
  "resource": {
    "primary": {
      "URL": "https://pubs.aip.org/jcp/article/101/2/1490/478818/Fluid-alkanes-in-confined-geometries"
    }
  },
  "subtitle": [],
  "short-title": [],
  "issued": {
    "date-parts": [
      [
        1994,
        7,
        15
      ]
    ]
  },
  "references-count": 40,
  "journal-issue": {
    "issue": "2",
    "published-print": {
      "date-parts": [
        [
          1994,
          7,
          15
        ]
      ]
    }
  },
  "URL": "http://dx.doi.org/10.1063/1.468437",
  "relation": {},
  "ISSN": [
    "0021-9606",
    "1089-7690"
  ],
  "subject": [],
  "published-other": {
    "date-parts": [
      [
        1994,
        7,
        15
      ]
    ]
  },
  "published": {
    "date-parts": [
      [
        1994,
        7,
        15
      ]
    ]
  }
}