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Title: Theoretical investigation of polarization effects in solution: Importance of solvent collective motions

Recent theoretical studies on interesting topics related to polarization effects in solutions are presented. As one of interesting topics, ionic liquids (ILs) solvents are focused on. The collective dynamics of electronic polarizability through interionic dynamics and the effect of polarization in ILs, 1-butyl-3-methylimidazolium hexafluorophosphate ([BMIm][PF{sub 6}]), are studied with molecular dynamics simulation. Also, the time-dependent polarization effect on the probe betaine dye molecule, pyridinium N-phenoxide, in water is investigated by a time-dependent reference interaction site model self-consistent field (time-dependent RISM-SCF) approach. The importance of considering polarization effects on solution systems related to solvent collective motions is shown.
Authors:
 [1]
  1. Department of Theoretical and Computational Molecular Science, Institute for Molecular Science Myodaiji, Okazaki 444-8585, Aichi (Japan)
Publication Date:
OSTI Identifier:
22390930
Resource Type:
Journal Article
Resource Relation:
Journal Name: AIP Conference Proceedings; Journal Volume: 1642; Journal Issue: 1; Conference: ICCMSE-2010: International Conference of Computational Methods in Sciences and Engineering 2010, Kos (Greece), 3-8 Oct 2010; Other Information: (c) 2015 AIP Publishing LLC; Country of input: International Atomic Energy Agency (IAEA)
Country of Publication:
United States
Language:
English
Subject:
74 ATOMIC AND MOLECULAR PHYSICS; BETAINE; COMPUTERIZED SIMULATION; DYES; LIQUIDS; MOLECULAR DYNAMICS METHOD; MOLECULES; POLARIZABILITY; POLARIZATION; PROBES; SELF-CONSISTENT FIELD; SOLUTIONS; SOLVENTS; TIME DEPENDENCE; WATER