A molecular dynamics computer simulation study of room-temperature ionic liquids. I. Equilibrium solvation structure and free energetics.
作者： Y Shim , MY Choi , Hyung J Kim , None
DOI: 10.1063/1.1819317
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摘要: Solvation in 1-ethyl-3-methylmidazolium chloride and 1-ethyl-3-methylimidazolium hexafluorophosphate near equilibrium is investigated via molecular dynamics computer simulations with diatomic benzenelike molecules employed as probe solutes. It found that electrostriction plays an important role both solvation structure free energetics. The angular radial distributions of cations anions become more structured their densities the solute enhanced charge separation grows. Due to enhancement structural rigidity induced by electrostriction, force constant associated solvent configuration fluctuations relevant shift transfer processes also increase. effective polarity reorganization energies these ionic liquids are analyzed compared those highly polar acetonitrile. Their screening behavior electric charges investigated.
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sci-hub.st 参考文章(37)
Harold L. Friedman, A Course in Statistical Mechanics ,(1985)
Y Shim, Jinsong Duan, MY Choi, Hyung J Kim, None, Solvation in molecular ionic liquids Journal of Chemical Physics. ,vol. 119, pp. 6411- 6414 ,(2003) , 10.1063/1.1611875
J. A. Ingram, R. S. Moog, N. Ito, R. Biswas, M. Maroncelli, Solute Rotation and Solvation Dynamics in a Room-Temperature Ionic Liquid Journal of Physical Chemistry B. ,vol. 107, pp. 5926- 5932 ,(2003) , 10.1021/JP034231E
Jonggu Jeon, Hyung J. Kim, Electrostriction effects on electron transfer reactions in solution. I. Adiabatic regime Journal of Chemical Physics. ,vol. 106, pp. 5979- 5989 ,(1997) , 10.1063/1.473606
B. Jayaram, Richard Fine, Kim Sharp, Barry Honig, Free energy calculations of ion hydration: an analysis of the Born model in terms of microscopic simulations The Journal of Physical Chemistry. ,vol. 93, pp. 4320- 4327 ,(1989) , 10.1021/J100347A081
José N Canongia Lopes, Johnny Deschamps, Agílio AH Pádua, None, Modeling Ionic Liquids Using a Systematic All-Atom Force Field Journal of Physical Chemistry B. ,vol. 108, pp. 11250- 11250 ,(2004) , 10.1021/JP0362133
Alessandro Triolo, Olga Russina, Valeria Arrighi, Fanni Juranyi, Stefan Janssen, Charles M. Gordon, Quasielastic neutron scattering characterization of the relaxation processes in a room temperature ionic liquid The Journal of Chemical Physics. ,vol. 119, pp. 8549- 8557 ,(2003) , 10.1063/1.1613637
Sheila N. Baker, Gary A. Baker, Maureen A. Kane, Frank V. Bright, The Cybotactic Region Surrounding Fluorescent Probes Dissolved in 1-Butyl-3-methylimidazolium Hexafluorophosphate: Effects of Temperature and Added Carbon Dioxide Journal of Physical Chemistry B. ,vol. 105, pp. 9663- 9668 ,(2001) , 10.1021/JP0103528
Frank H. Stillinger, John G. Kirkwood, Peter J. Wojtowicz, Theory of Fused Salts The Journal of Chemical Physics. ,vol. 32, pp. 1837- 1845 ,(1960) , 10.1063/1.1731031
Joel S. Bader, B. J. Berne, Solvation energies and electronic spectra in polar, polarizable media: Simulation tests of dielectric continuum theory Journal of Chemical Physics. ,vol. 104, pp. 1293- 1308 ,(1996) , 10.1063/1.470787