TY - JOUR
T1 - Model dependence of the electrostatic response to a molecular-sized ion in water
AU - Kubota, Yoji
AU - Akiyama, Ryo
N1 - Copyright:
Copyright 2018 Elsevier B.V., All rights reserved.
PY - 2012/9
Y1 - 2012/9
N2 - The electrostatic response to a molecular-sized ion in water was calculated using molecular dynamics simulations. In our previous study, we adopted the SPC/E model as a water molecule and a strong nonlinearity and fine structure were observed in the polarizability curves. In this study, various models of water molecules were adopted to calculate the electrostatic response of water. The model dependence of the water polarizability was small, and the interesting behavior observed in our previous study was also observed in this study for all water models.
AB - The electrostatic response to a molecular-sized ion in water was calculated using molecular dynamics simulations. In our previous study, we adopted the SPC/E model as a water molecule and a strong nonlinearity and fine structure were observed in the polarizability curves. In this study, various models of water molecules were adopted to calculate the electrostatic response of water. The model dependence of the water polarizability was small, and the interesting behavior observed in our previous study was also observed in this study for all water models.
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U2 - 10.1143/JPSJS.81SA.SA012
DO - 10.1143/JPSJS.81SA.SA012
M3 - Article
AN - SCOPUS:84866346067
SN - 0031-9015
VL - 81
JO - journal of the physical society of japan
JF - journal of the physical society of japan
IS - SUPPL. A
M1 - SA012
ER -