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Revisiting the hexane-water interface via molecular dynamics simulations using nonadditive alkane-water potentials
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10.1063/1.2198538
/content/aip/journal/jcp/124/20/10.1063/1.2198538
http://aip.metastore.ingenta.com/content/aip/journal/jcp/124/20/10.1063/1.2198538

Figures

Image of FIG. 1.
FIG. 1.

Distribution of bulk liquid molecular dipole moments for pure hexane.

Image of FIG. 2.
FIG. 2.

Density profiles for the hexane liquid-vapor interfacial system for the C27r (left panel) and FQ (right panel) force fields. Profiles are symmetrized with the center of the bulk liquid taken as origin.

Image of FIG. 3.
FIG. 3.

Order parameter profiles for the hexane liquid-vapor interfacial systems. Top panel shows results for the FQ force field, and the bottom panel shows results for the C27r model. Profiles are symmetrized with the center of the bulk liquid taken as origin.

Image of FIG. 4.
FIG. 4.

Electric field and dipole potential profiles for the hexane liquid-vapor interfacial systems. Panels (A1) and (B1) show results for the FQ force field; panels (A2) and (B2) for the C27r force field.

Image of FIG. 5.
FIG. 5.

Density profiles for the hexane-water system. (A) Results for the FQ force field and (B) for the C27r model.

Image of FIG. 6.
FIG. 6.

Profiles of the average molecular dipole moment for the hexane-water system. The bulk hexane is on the left, and the bulk water on the right; scaled density profiles are shown for the hexane (dotted line) and water (dashed line).

Image of FIG. 7.
FIG. 7.

Orientational order parameter for hexane. Top panel shows results for the FQ force field, and the bottom panel for the C27r model. The thin solid lines represent the scaled hexane density profile, and the thin dashed line the same for water (both shown for reference). Circles represent calculated values, with the heavy lines shown to aid visualization.

Image of FIG. 8.
FIG. 8.

Orientational order parameter for water. (A) Results for the FQ force field and (B) for the C27r model. The thin solid lines represent the scaled hexane density profile, and the thin dashed line the same for water (both shown for reference). Circles represent calculated values, with the heavy lines drawn through the data to aid visualization.

Image of FIG. 9.
FIG. 9.

Interfacial dipole potentials for the hexane-water systems using: (A) the polarizable FQ and (B) C27r (bottom panel) force fields. Shown are contributions from hexane (dotted lines), water (dashed lines), and total potential (solid lines). The center of the bulk hexane is taken to be at the origin.

Tables

Generic image for table
Table I.

CHARMM atom types with corresponding electrostatic and van der Waals parameters for hexane.

Generic image for table
Table II.

Selected bulk liquid and liquid-vapor interfacial properties of hexane at from simulations using the FQ and C27r force fields.

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/content/aip/journal/jcp/124/20/10.1063/1.2198538
2006-05-24
2014-04-16
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752b84549af89a08dbdd7fdb8b9568b5 journal.articlezxybnytfddd
Scitation: Revisiting the hexane-water interface via molecular dynamics simulations using nonadditive alkane-water potentials
http://aip.metastore.ingenta.com/content/aip/journal/jcp/124/20/10.1063/1.2198538
10.1063/1.2198538
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