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Bulk simulation of polar liquids in spherical symmetry
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10.1063/1.3352423
/content/aip/journal/jcp/132/10/10.1063/1.3352423
http://aip.metastore.ingenta.com/content/aip/journal/jcp/132/10/10.1063/1.3352423

Figures

Image of FIG. 1.
FIG. 1.

Schematic description of (a) the dielectric model and (b) the simulated systems. The dashed circle in the right panel indicates that appears as a fitting parameter in the simulated systems.

Image of FIG. 2.
FIG. 2.

(a) Relative density and orientation distribution and (b) probability distribution of for the outermost 2 Å of an IBC system of particles with without (solid curves) and with (dashed curves) converged penalty functions and , according to Eqs. (17) and (18). The contact value of is ≈39.

Image of FIG. 3.
FIG. 3.

(a) Radial distribution function and (b) probability distribution of the dipole-dipole angle of particles separated at most 4.2 Å for a system simulated using IBCs (solid curves) and Ewald summation (dashed curves). Homogeneous and isotropic distributions are also shown (dotted curves). For the IBC system, central particles located closer than [15.0 Å for and 4.2 Å for ] to the confining surface were excluded to avoid overlap between the sampling sphere and the surface. In (a), the two curves fully overlap each other.

Image of FIG. 4.
FIG. 4.

Reduced multipole moment fluctuations as a function of the reduced parameter from theoretical predictions according to Eqs. (5) and (6) (solid curves) and simulation (symbols) at indicated . The error bars correspond to one standard deviation. The theoretical values at are , , , and .

Image of FIG. 5.
FIG. 5.

Total electrostatic energy per particle of the simulated systems as a function of at indicated values of .

Image of FIG. 6.
FIG. 6.

Dielectric constant as a function of the radius of the sampling sphere obtained from Eqs. (2) and (4) using electric moment fluctuations of order from simulated systems at indicated and . The error bars represent one standard deviation. Included also are results from simulations performed using the Ewald summation technique with (dashed curves).

Image of FIG. 7.
FIG. 7.

The quota as a function of . According to Eq. (9), this quota determines the strength of the coupling between the molecular system and the dielectric surroundings.

Image of FIG. 8.
FIG. 8.

Dielectric constant as a function of the radius of the sampling sphere obtained from Eqs. (2) and (4) using electric moment fluctuations of order from simulated systems with and at indicated . The error bars represent one standard deviation. Included also are results from simulations performed using the Ewald summation technique with (dashed curves).

Tables

Generic image for table
Table I.

Some parameters and properties of the simulated systems.

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/content/aip/journal/jcp/132/10/10.1063/1.3352423
2010-03-10
2014-04-21
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752b84549af89a08dbdd7fdb8b9568b5 journal.articlezxybnytfddd
Scitation: Bulk simulation of polar liquids in spherical symmetry
http://aip.metastore.ingenta.com/content/aip/journal/jcp/132/10/10.1063/1.3352423
10.1063/1.3352423
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