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A mean field approach for molecular simulations of fluid systems
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10.1063/1.1877172
/content/aip/journal/jcp/122/15/10.1063/1.1877172
http://aip.metastore.ingenta.com/content/aip/journal/jcp/122/15/10.1063/1.1877172

Figures

Image of FIG. 1.
FIG. 1.

van der Waals potential determined for a spherical box of SPC water at ambient conditions .

Image of FIG. 2.
FIG. 2.

Average local density. The horizontal dashed line is the density of the overall system and the two dotted lines indicate a deviation of 0.5%. Error bars correspond to a single standard deviation.

Image of FIG. 3.
FIG. 3.

Average molecular orientation with respect to the radial direction. corresponds to a completely random orientation.

Image of FIG. 4.
FIG. 4.

Oxygen–oxygen radial distribution functions of water.

Image of FIG. 5.
FIG. 5.

Eigenvalues of the spatial density covariance matrix built from 20 concentric spherical layers up to a radius of .

Image of FIG. 6.
FIG. 6.

Molecular dipole moment autocorrelation functions.

Image of FIG. 7.
FIG. 7.

Dipole moment fluctuations per molecule. The values refer to average fluctuations computed in spherical region of increasing size. Last points (box) are the overall dipole moment fluctuations. Error bars correspond to a single standard deviation.

Image of FIG. 8.
FIG. 8.

Sodium–oxygen radial distribution functions. The sodium ion charge is: (a) , (b) , and (c) .

Image of FIG. 9.
FIG. 9.

Chloride–oxygen radial distribution functions. The chloride ion charge is: (a) and (b) .

Image of FIG. 10.
FIG. 10.

(a) and (b) radial distribution functions.

Image of FIG. 11.
FIG. 11.

(a) hydrogen bond distance distributions and (b) hydrogen bond angle distributions.

Tables

Generic image for table
Table I.

Simulation conditions and input parameters.

Generic image for table
Table II.

Thermodynamic properties of water.

Generic image for table
Table III.

Comparison between MF and PBC results for sodium and chloride ion solutions. , , , and are, respectively, the density, the electrostatic potential at the ion site, the fluctuations and the Lennard-Jones ion-water interaction energy. All results refer to a subsystem included in a spherical region of radius centered at the ion site. The estimated errors from block averages for , , and are, respectively, 5, 100, and 0.3.

Generic image for table
Table IV.

Comparison between MF and PME results for an aqueous solution of acetone. , and are, respectively, the density, the acetone-water electrostatic energy and its fluctuations, and refer to a subsystem included in a spherical region of radius centered at the acetone carbonylic carbon. is the acetone dipole moment and is the average number of hydrogen bonds. The estimated errors from block averages for and are, respectively, 0.4 and 6.

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/content/aip/journal/jcp/122/15/10.1063/1.1877172
2005-04-20
2014-04-24
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752b84549af89a08dbdd7fdb8b9568b5 journal.articlezxybnytfddd
Scitation: A mean field approach for molecular simulations of fluid systems
http://aip.metastore.ingenta.com/content/aip/journal/jcp/122/15/10.1063/1.1877172
10.1063/1.1877172
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