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.
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.
MSD of water, methanol, and acetonitrile. Polarizable and nonpolarizable results are compared.
Dipole moment distributions of water, methanol, and acetonitrile obtained with the polarizable models. Experimental gas-phase values are indicated by arrows.
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.
COMRDFs of ILs. Polarizable and nonpolarizable results are shown in solid and dashed curves, respectively.
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.
MSD of cations and anions in ILs.
Cage correlation functions of ILs defined by Eq. (57).
Statistical distribution of decomposed polarization energy vs nonpolarizable energy for individual molecules and ions (units: kJ/mol).
Schematic representation of the potential energy surface for the conventional and ILs.
and matrices for the present water model. The gas-phase charges of individual atoms are given by and .
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.
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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