TY - JOUR
T1 - Influence of co-non-solvency on hydrophobic molecules driven by excluded volume effect
AU - Mochizuki, Kenji
AU - Sumi, Tomonari
AU - Koga, Kenichiro
N1 - Funding Information:
This work was supported by JSPS KAKENHI Grant Numbers 15H05474, 16K05657, 26287099 and JSPS Oversea Research Fellowship. Most of the calculations were performed at the Research Center for Computational Science in Okazaki, Japan.
Publisher Copyright:
© 2017 the Owner Societies.
PY - 2017
Y1 - 2017
N2 - We demonstrate by molecular dynamics simulation that co-non-solvency manifests itself in the solvent-induced interaction between three hydrophobes, methane, propane and neopentane, in methanol-water mixtures. Decomposition of the potential of mean force, based on the potential distribution theorem, clearly shows that the solute-solvent entropic change is responsible for stabilizing the aggregation of these hydrophobic molecules. Furthermore, we show that the entropic change pertains to the excluded volume effect.
AB - We demonstrate by molecular dynamics simulation that co-non-solvency manifests itself in the solvent-induced interaction between three hydrophobes, methane, propane and neopentane, in methanol-water mixtures. Decomposition of the potential of mean force, based on the potential distribution theorem, clearly shows that the solute-solvent entropic change is responsible for stabilizing the aggregation of these hydrophobic molecules. Furthermore, we show that the entropic change pertains to the excluded volume effect.
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U2 - 10.1039/c7cp04152g
DO - 10.1039/c7cp04152g
M3 - Article
C2 - 28840204
AN - SCOPUS:85029423563
SN - 1463-9076
VL - 19
SP - 23915
EP - 23918
JO - Physical Chemistry Chemical Physics
JF - Physical Chemistry Chemical Physics
IS - 35
ER -