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- W2009115175 abstract "Utilizing the transferable, quantum-chemistry-based, Atomistic Polarizable Potential for Liquids, Electrolytes, & Polymers (APPLE&P) force field, we have systematically investigated the influence of polarization effects on the accuracy of properties predicted from molecular dynamics simulations of various room temperature ionic liquids (ILs). Simulations of ILs in which the atom-based polarizability was set to zero for all atoms (nonpolarizable APPLE&P potential) resulted in changes in thermodynamic and dynamic properties from those predicted by the polarizable APPLE&P potential that are qualitatively different from changes observed for nonionic liquids. Investigation of structural and dynamical correlations using both the polarizable and nonpolarizable versions of APPLE&P allowed us to obtain a mechanistic understanding of the influence of polarization on dynamics in the ILs investigated. Additionally, the Force Matching (FM) approach was employed to systematically obtain nonpolarizable two-body force fields for several ILs that reproduce as accurately as possible intermolecular forces predicted by the polarizable model. Unlike water, for which the FM approach was found to yield an accurate representation of the liquid phase structure predicted by a polarizable model, the FM approach does not result in a two-body potential that accurately reproduces either structure or dynamics predicted by the polarizable IL model." @default.
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- W2009115175 date "2010-03-25" @default.
- W2009115175 modified "2023-09-27" @default.
- W2009115175 title "Influence of Polarization on Structural, Thermodynamic, and Dynamic Properties of Ionic Liquids Obtained from Molecular Dynamics Simulations" @default.
- W2009115175 cites W1882068856 @default.
- W2009115175 cites W1972758026 @default.
- W2009115175 cites W1975074362 @default.
- W2009115175 cites W1976496891 @default.
- W2009115175 cites W1976828803 @default.
- W2009115175 cites W1976839014 @default.
- W2009115175 cites W1977531362 @default.
- W2009115175 cites W1980047161 @default.
- W2009115175 cites W1980839958 @default.
- W2009115175 cites W1981885058 @default.
- W2009115175 cites W1992191950 @default.
- W2009115175 cites W1999277179 @default.
- W2009115175 cites W2001187016 @default.
- W2009115175 cites W2001771335 @default.
- W2009115175 cites W2003656771 @default.
- W2009115175 cites W2004578758 @default.
- W2009115175 cites W2006529934 @default.
- W2009115175 cites W2007328989 @default.
- W2009115175 cites W2007976748 @default.
- W2009115175 cites W2008609438 @default.
- W2009115175 cites W2008633553 @default.
- W2009115175 cites W2009887073 @default.
- W2009115175 cites W2013269110 @default.
- W2009115175 cites W2013700373 @default.
- W2009115175 cites W2014464559 @default.
- W2009115175 cites W2016852897 @default.
- W2009115175 cites W2019657774 @default.
- W2009115175 cites W2023828347 @default.
- W2009115175 cites W2026607987 @default.
- W2009115175 cites W2026870829 @default.
- W2009115175 cites W2027003996 @default.
- W2009115175 cites W2027141639 @default.
- W2009115175 cites W2031523344 @default.
- W2009115175 cites W2033504710 @default.
- W2009115175 cites W2035178327 @default.
- W2009115175 cites W2042285588 @default.
- W2009115175 cites W2045022932 @default.
- W2009115175 cites W2045315192 @default.
- W2009115175 cites W2045557804 @default.
- W2009115175 cites W2048274414 @default.
- W2009115175 cites W2048472894 @default.
- W2009115175 cites W2053142346 @default.
- W2009115175 cites W2057859366 @default.
- W2009115175 cites W2061312634 @default.
- W2009115175 cites W2062891560 @default.
- W2009115175 cites W2063407634 @default.
- W2009115175 cites W2065322107 @default.
- W2009115175 cites W2066005503 @default.
- W2009115175 cites W2066867749 @default.
- W2009115175 cites W2067560132 @default.
- W2009115175 cites W2067725230 @default.
- W2009115175 cites W2072486115 @default.
- W2009115175 cites W2072994156 @default.
- W2009115175 cites W2076240952 @default.
- W2009115175 cites W2076482689 @default.
- W2009115175 cites W2079907152 @default.
- W2009115175 cites W2081874690 @default.
- W2009115175 cites W2082292248 @default.
- W2009115175 cites W2087689385 @default.
- W2009115175 cites W2088981686 @default.
- W2009115175 cites W2090009456 @default.
- W2009115175 cites W2093233380 @default.
- W2009115175 cites W2095089579 @default.
- W2009115175 cites W2107950826 @default.
- W2009115175 cites W2114880455 @default.
- W2009115175 cites W2122442868 @default.
- W2009115175 cites W2131875572 @default.
- W2009115175 cites W2135152464 @default.
- W2009115175 cites W2138305674 @default.
- W2009115175 cites W2142549958 @default.
- W2009115175 cites W2148726803 @default.
- W2009115175 cites W2151061060 @default.
- W2009115175 cites W2151074044 @default.
- W2009115175 cites W2165706688 @default.
- W2009115175 cites W2478677137 @default.
- W2009115175 cites W2485216213 @default.
- W2009115175 cites W2503212221 @default.
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- W2009115175 doi "https://doi.org/10.1021/jp911670f" @default.
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