TY - JOUR
T1 - Development of a solvent-polarizable three-dimensional reference interaction-site model theory
AU - Yoshida, Norio
AU - Yamaguchi, Tsuyoshi
N1 - Funding Information:
We are grateful for the financial support from JSPS KAKENHI (Grant No. 19H02677). N.Y. acknowledges the Toyota Riken Scholar from Toyota Physical and Chemical Research Institute. Numerical calculations were conducted in part at the Research Center for Computational Science, Institute for Molecular Science, National Institutes of Natural Sciences. Molecular graphics were depicted with UCSF Chimera, developed by the Resource for Biocomputing, Visualization, and Informatics at the University of California, San Francisco.47
Funding Information:
We are grateful for the financial support from JSPS KAKENHI (Grant No. 19H02677). N.Y. acknowledges the Toyota Riken Scholar from Toyota Physical and Chemical Research Institute. Numerical calculations were conducted in part at the Research Center for Computational Science, Institute for Molecular Science, National Institutes of Natural Sciences. Molecular graphics were depicted with UCSF Chimera, developed by the Resource for Biocomputing, Visualization, and Informatics at the University of California, San Francisco.
Publisher Copyright:
© 2020 Author(s).
PY - 2020/3/21
Y1 - 2020/3/21
N2 - Solvent polarization around a polar solute molecule plays an essential role in determining the electronic and thermodynamic properties of solutions. In this study, a solvent-polarizable model in response to solute polarization is proposed, which is coupled with a three-dimensional reference interaction-site model theory. The charge-response kernel is used to describe solvent polarizability, and four different coupling schemes are assessed. The most feasible behavior scheme among them is the one that incorporates responses not only to solute polarization but also to solute-induced solvent polarization. The numerical results indicated that solvent molecules near the polar solute show significant polarization, and therefore, the model proposed here is useful for considering the solvation process and thermodynamics of polar solute molecules.
AB - Solvent polarization around a polar solute molecule plays an essential role in determining the electronic and thermodynamic properties of solutions. In this study, a solvent-polarizable model in response to solute polarization is proposed, which is coupled with a three-dimensional reference interaction-site model theory. The charge-response kernel is used to describe solvent polarizability, and four different coupling schemes are assessed. The most feasible behavior scheme among them is the one that incorporates responses not only to solute polarization but also to solute-induced solvent polarization. The numerical results indicated that solvent molecules near the polar solute show significant polarization, and therefore, the model proposed here is useful for considering the solvation process and thermodynamics of polar solute molecules.
UR - http://www.scopus.com/inward/record.url?scp=85082092546&partnerID=8YFLogxK
UR - http://www.scopus.com/inward/citedby.url?scp=85082092546&partnerID=8YFLogxK
U2 - 10.1063/5.0004173
DO - 10.1063/5.0004173
M3 - Article
C2 - 32199421
AN - SCOPUS:85082092546
SN - 0021-9606
VL - 152
JO - Journal of Chemical Physics
JF - Journal of Chemical Physics
IS - 11
M1 - 114108
ER -