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A wave-function based approach for polarizable charge model: Systematic comparison of polarization effects on protic, aprotic, and ionic liquids
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10.1063/1.3298873
/content/aip/journal/jcp/132/4/10.1063/1.3298873
http://aip.metastore.ingenta.com/content/aip/journal/jcp/132/4/10.1063/1.3298873

Figures

Image of FIG. 1.
FIG. 1.

Molecules and ions studied in this paper: (a) water, (b) methanol, (c) acetonitrile, (d) , (e) , and (f) . Molecular axes in panel (a) are common for all molecules.

Image of FIG. 2.
FIG. 2.

RDFs of water (left column), methanol (middle column), and acetonitrile (right column). Polarizable and nonpolarizable results are compared. The first peaks of the experimental RDFs for water (Ref. 102) and methanol (Ref. 103) are indicated by asterisks. The RDFs obtained with the SPC model for water (Ref. 90) are also plotted for comparison.

Image of FIG. 3.
FIG. 3.

MSD of water, methanol, and acetonitrile. Polarizable and nonpolarizable results are compared.

Image of FIG. 4.
FIG. 4.

Dipole moment distributions of water, methanol, and acetonitrile obtained with the polarizable models. Experimental gas-phase values are indicated by arrows.

Image of FIG. 5.
FIG. 5.

RDFs of water obtained from the effective nonpolarizable simulation with protocol I (blue dashed lines) and protocol II (green dashed lines). The RDFs obtained from the fully polarizable simulation (orange solid lines) are almost indistinguishable from those of the effective nonpolarizable simulation with protocol II.

Image of FIG. 6.
FIG. 6.

COMRDFs of ILs. Polarizable and nonpolarizable results are shown in solid and dashed curves, respectively.

Image of FIG. 7.
FIG. 7.

SDFs of anions around cations in ILs. Top two panels: [mmim][Cl]. Bottom two panels: . The isosurfaces plotted correspond to 3 times the average density of anions.

Image of FIG. 8.
FIG. 8.

MSD of cations and anions in ILs.

Image of FIG. 9.
FIG. 9.

Cage correlation functions of ILs defined by Eq. (57).

Image of FIG. 10.
FIG. 10.

Statistical distribution of decomposed polarization energy vs nonpolarizable energy for individual molecules and ions (units: kJ/mol).

Image of FIG. 11.
FIG. 11.

Schematic representation of the potential energy surface for the conventional and ILs.

Tables

Generic image for table
Table I.

and matrices for the present water model. The gas-phase charges of individual atoms are given by and .

Generic image for table
Table II.

Properties of liquid water, methanol, and acetonitrile obtained with the present polarizable models. Values in parentheses are obtained with the corresponding nonpolarizable models. Results of related polarizable (SPC/FQ,20 TAB,43 and TTM2R13,14,80) and nonpolarizable (SPC and TIP4P)20 water models as well as experimental results18,80,104 are shown for comparison. The values of correspond to experimentally observable ones, i.e., for water, methanol, and acetonitrile, respectively.

Generic image for table
Table III.

Properties of ILs obtained from polarizable simulations. Values in parentheses are obtained from corresponding nonpolarizable simulations. The symbol refers to the cation, and (−) to the anion. Dipole moments of ions were defined with respect to the center of mass. denotes the relaxation time of the cage correlation function in Eq. (57).

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/content/aip/journal/jcp/132/4/10.1063/1.3298873
2010-01-26
2014-04-17
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752b84549af89a08dbdd7fdb8b9568b5 journal.articlezxybnytfddd
Scitation: A wave-function based approach for polarizable charge model: Systematic comparison of polarization effects on protic, aprotic, and ionic liquids
http://aip.metastore.ingenta.com/content/aip/journal/jcp/132/4/10.1063/1.3298873
10.1063/1.3298873
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