Computer simulation of liquid/liquid interfaces. I. Theory and application to octane/water
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- Yuhong Zhang
- Biophysics Laboratory, Center for Biologics Evaluation and Research, Food and Drug Administration, 1401 Rockville Pike, Rockville, Maryland 20852-1448
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- Scott E. Feller
- Biophysics Laboratory, Center for Biologics Evaluation and Research, Food and Drug Administration, 1401 Rockville Pike, Rockville, Maryland 20852-1448
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- Bernard R. Brooks
- Laboratory of Structural Biology, Division of Computer Research and Technology, National Institutes of Health, Bethesda, Maryland 20892
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- Richard W. Pastor
- Biophysics Laboratory, Center for Biologics Evaluation and Research, Food and Drug Administration, 1401 Rockville Pike, Rockville, Maryland 20852-1448
抄録
<jats:p>Statistical ensembles for simulating liquid interfaces at constant pressure and/or surface tension are examined, and equations of motion for molecular dynamics are obtained by various extensions of the Andersen extended system approach. Valid ensembles include: constant normal pressure and surface area; constant tangential pressure and length normal to the interface; constant volume and surface tension; and constant normal pressure and surface tension. Simulations at 293 K and 1 atm normal pressure show consistent results with each other and with a simulation carried out at constant volume and energy. Calculated surface tensions for octane/water (61.5 dyn/cm), octane/vacuum (20.4 dyn/cm) and water/vacuum (70.2 dyn/cm) are in very good agreement with experiment (51.6, 21.7, and 72.8 dyn/cm, respectively). The practical consequences of simulating with two other approaches commonly used for isotropic systems are demonstrated on octane/water: applying equal normal and tangential pressures leads to an instability; and applying a constant isotropic pressure of 1 atm leads to a large positive normal pressure. Both results are expected for a system of nonzero surface tension. Mass density and water polarization profiles in the liquid/liquid and liquid/vapor interfaces are also compared.</jats:p>
収録刊行物
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- The Journal of Chemical Physics
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The Journal of Chemical Physics 103 (23), 10252-10266, 1995-12-15
AIP Publishing
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詳細情報 詳細情報について
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- CRID
- 1363388843488537344
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- DOI
- 10.1063/1.469927
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- ISSN
- 10897690
- 00219606
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- データソース種別
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- Crossref