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Molecular dynamics simulation of the dielectric constant of water: The effect of bond flexibility
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10.1063/1.3600337
/content/aip/journal/jcp/134/23/10.1063/1.3600337
http://aip.metastore.ingenta.com/content/aip/journal/jcp/134/23/10.1063/1.3600337

Figures

Image of FIG. 1.
FIG. 1.

Comparison of experimental densities (Ref. 35) (○) as a function of pressure with molecular dynamics calculations at temperatures of (a) 298.15 K, (b) 473.15 K, and (c) 673.15 K. Results are shown for the SPC/Fw (●), SPC/E , and SPC () potentials. The line through the experimental points is only for guidance.

Image of FIG. 2.
FIG. 2.

Ensemble average of the dielectric constant of water at 298.15 K and 0.1 MPa, determined every 0.5 ns in a simulation run of at least 15 ns. Results from molecular dynamics simulations for the SPC/Fw (●), SPC/E , and SPC () potentials.

Image of FIG. 3.
FIG. 3.

Comparison of experimental dielectric constants (Ref. 35) (○) as a function of pressure with molecular dynamics calculations at temperatures of (a) 298.15 K, (b) 473.15 K, and (c) 673.15 K. Results are shown for the SPC/Fw (●), SPC/E , and SPC () potentials. The line through the experimental points is only for guidance.

Image of FIG. 4.
FIG. 4.

The molecular dipole moments of the flexible SPC/Fw potential as a function of temperature and pressure. For comparison, the constant molecular dipole moments of the rigid SPC and SPC/E potentials are μ SPC = 2.274 D and μ SPC/E = 2.352 D and are shown as dashed gray and black lines, respectively. The lines through the data points are for guidance only.

Tables

Generic image for table
Table I.

Experimental data (Ref. 35) and molecular simulation results for the densities and dielectric constants predicted by the SPC/Fw, SPC/E, and SPC potentials at different temperatures and pressures. The values in brackets represent the standard deviations.

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/content/aip/journal/jcp/134/23/10.1063/1.3600337
2011-06-15
2014-04-20
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752b84549af89a08dbdd7fdb8b9568b5 journal.articlezxybnytfddd
Scitation: Molecular dynamics simulation of the dielectric constant of water: The effect of bond flexibility
http://aip.metastore.ingenta.com/content/aip/journal/jcp/134/23/10.1063/1.3600337
10.1063/1.3600337
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