A molecular dynamics study of water between Lennard-Jones walls
An MD simulation of 216 ST2 water molecules between 12-6 Lennard-Jones walls has been performed which extend over 20 ps at an average temperature of 287 K. The oxygen atom density profile is reported the influence of the walls on the orientation of the water molecules on the self-diffusion coefficie...
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| Published in | Chemical physics letters Vol. 102; no. 6; pp. 550 - 554 |
|---|---|
| Main Authors | , |
| Format | Journal Article |
| Language | English |
| Published |
Amsterdam
Elsevier B.V
01.01.1983
Elsevier Science |
| Subjects | |
| Online Access | Get full text |
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| Abstract | An MD simulation of 216 ST2 water molecules between 12-6 Lennard-Jones walls has been performed which extend over 20 ps at an average temperature of 287 K. The oxygen atom density profile is reported the influence of the walls on the orientation of the water molecules on the self-diffusion coefficient have been investigated The results are compared with those from MC and MD simulations of similar systems. |
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| AbstractList | An MD simulation of 216 ST2 water molecules between 12-6 Lennard-Jones walls has been performed which extend over 20 ps at an average temperature of 287 K. The oxygen atom density profile is reported the influence of the walls on the orientation of the water molecules on the self-diffusion coefficient have been investigated The results are compared with those from MC and MD simulations of similar systems. |
| Author | Sonnenschein, R. Heinzinger, K. |
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| Cites_doi | 10.1039/fs9811600139 10.1002/bbpc.19810851126 10.1063/1.432402 10.1039/tf9514700120 10.1016/0378-4371(81)90223-5 10.1016/0009-2614(81)85432-2 10.1063/1.1701649 10.1063/1.439489 10.1016/0009-2614(83)85021-0 10.1063/1.1681229 |
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| Keywords | Water Autocorrelation function Self diffusion Liquid state Liquid solid interface Liquid state structure Molecular dynamics method Molecular dynamics Theoretical study Diffusion coefficient Velocity correlation function Inorganic compound |
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| References | Jhon, Eyring (BIB12) 1971; VIIIa Stillinger, Ben-Naim (BIB10) 1967; 47 Matsouka, Clementi, Yoshimine (BIB2) 1976; 64 Marchesi (BIB5) 1983; 97 Snook, van Megen (BIB8) 1980; 72 Jönsson (BIB1) 1981; 82 R. Sonnenschein and K. Heinzinger, Z. Naturforsch., to be published. Rowlinson (BIB4) 1951; 47 Christou, Whitehouse, Nicholson, Parsonage (BIB3) 1981; 16 Stillinger, Rahman (BIB6) 1974; 60 Lösch (BIB13) 1960 Szász, Heinzinger, Riede (BIB11) 1981; 85 Croxton (BIB9) 1981; 106A Szász (10.1016/0009-2614(83)87463-6_BIB11) 1981; 85 Matsouka (10.1016/0009-2614(83)87463-6_BIB2) 1976; 64 Croxton (10.1016/0009-2614(83)87463-6_BIB9) 1981; 106A Stillinger (10.1016/0009-2614(83)87463-6_BIB10) 1967; 47 Marchesi (10.1016/0009-2614(83)87463-6_BIB5) 1983; 97 Stillinger (10.1016/0009-2614(83)87463-6_BIB6) 1974; 60 Jhon (10.1016/0009-2614(83)87463-6_BIB12) 1971; VIIIa Lösch (10.1016/0009-2614(83)87463-6_BIB13) 1960 10.1016/0009-2614(83)87463-6_BIB7 Christou (10.1016/0009-2614(83)87463-6_BIB3) 1981; 16 Jönsson (10.1016/0009-2614(83)87463-6_BIB1) 1981; 82 Snook (10.1016/0009-2614(83)87463-6_BIB8) 1980; 72 Rowlinson (10.1016/0009-2614(83)87463-6_BIB4) 1951; 47 |
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| SubjectTerms | Condensed matter: structure, mechanical and thermal properties Exact sciences and technology Physics Solid-fluid interfaces Surfaces and interfaces; thin films and whiskers (structure and nonelectronic properties) |
| Title | A molecular dynamics study of water between Lennard-Jones walls |
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