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Nondielectric long-range solvation of polar liquids in cubic symmetry
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10.1063/1.3250941
/content/aip/journal/jcp/131/16/10.1063/1.3250941
http://aip.metastore.ingenta.com/content/aip/journal/jcp/131/16/10.1063/1.3250941

Figures

Image of FIG. 1.
FIG. 1.

Illustration of two nonoverlapping charge distributions and .

Image of FIG. 2.
FIG. 2.

Probability distributions for three components of the quadrupole moment obtained from simulations using (a) Ewald summation (curves) and the RF method (symbols) and (b) the MI convention using particles and .

Image of FIG. 3.
FIG. 3.

Reduced mean-squared multipole moment as a function of the radius of the sampling volume for obtained using Ewald summation with vacuum boundaries for a system with particles. The error bars represent one standard deviation.

Image of FIG. 4.
FIG. 4.

Reduced mean-squared multipole moment as a function of the radius of the sampling volume for obtained using Ewald summation with tin-foil boundaries for a system with particles. The error bars represent one standard deviation.

Image of FIG. 5.
FIG. 5.

Reduced mean-squared quadrupole moment as a function of the reduced radius of the sampling volume obtained using Ewald summation with tin-foil boundaries at the indicated system sizes. The color labeling is the same as in Fig. 4(b). The error bars represent one standard deviation.

Image of FIG. 6.
FIG. 6.

Reduced mean-squared quadrupole moment as a function of the radius of the sampling volume obtained using Ewald summation with tin-foil boundaries at the indicated system sizes. The color labeling is the same as in Fig. 4(b). The error bars represent one standard deviation.

Image of FIG. 7.
FIG. 7.

Reduced multipole moment as a function of the radius of the sampling volume for obtained using the RF approach for a system with particles. The error bars represent one standard deviation.

Image of FIG. 8.
FIG. 8.

Illustration of a possible mechanism behind the suppression of fluctuations in the RF method: dipole 1 in the central box interacts repulsively with the nearest image of dipole 2 (labeled with a star), leading to the suppression of the depicted quadrupole moment of the central box. A rotation of the depicted structure by 45° would instead lead to an attractive interaction, which would favor the corresponding fluctuation mode.

Tables

Generic image for table
Table I.

Self-energies of the independent components of the multipole moments and according to Eq. (13). The values used for and are described in Sec. III D, and the simulated values were obtained from an Ewald simulation with vacuum boundaries and .

Generic image for table
Table II.

and calculated from the simulated values of for systems of three different sizes. The attractive and repulsive values are mean values of the three attractive (, , and ) and two repulsive ( and ) modes, respectively.

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/content/aip/journal/jcp/131/16/10.1063/1.3250941
2009-10-28
2014-04-19
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752b84549af89a08dbdd7fdb8b9568b5 journal.articlezxybnytfddd
Scitation: Nondielectric long-range solvation of polar liquids in cubic symmetry
http://aip.metastore.ingenta.com/content/aip/journal/jcp/131/16/10.1063/1.3250941
10.1063/1.3250941
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