TY - JOUR
T1 - Quantum chemical approach for condensed-phase thermochemistry (IV)
T2 - Solubility of gaseous molecules
AU - Ishikawa, Atsushi
AU - Kamata, Masahiro
AU - Nakai, Hiromi
N1 - Funding Information:
Some calculations were performed at the Research Center for Computational Science (RCCS), the Okazaki Research Facilities, and the National Institutes of Natural Sciences (NINS). This study was supported in part by the Core Research for Evolutional Science and Technology (CREST) program from the Japan Science and Technology (JST) Agency , the Grants-in-Aid for Challenging and Exploratory Research “KAKENHI 15K13629 ”, the Strategic Programs for Innovative Research (SPIRE), and the Computational Materials Science Initiative (CMSI) from the Ministry of Education, Culture, Sports, Science, and Technology (MEXT), Japan .
Publisher Copyright:
© 2016 Elsevier B.V. All rights reserved.
PY - 2016/7/1
Y1 - 2016/7/1
N2 - The harmonic solvation model (HSM) was applied to the solvation of gaseous molecules and compared to a procedure based on the ideal gas model (IGM). Examination of 25 molecules showed that (i) the accuracy of ΔGsolv was similar for both methods, but the HSM shows advantages for calculating ΔHsolv and TΔSsolv; (ii) TΔSsolv contributes more than ΔHsolv to ΔGsolv in the HSM, i.e. the solvation of gaseous molecules is entropy-driven, which agrees well with experimental understanding (the IGM does not show this); (iii) the temperature dependence of Henry's law coefficient was correctly reproduced with the HSM.
AB - The harmonic solvation model (HSM) was applied to the solvation of gaseous molecules and compared to a procedure based on the ideal gas model (IGM). Examination of 25 molecules showed that (i) the accuracy of ΔGsolv was similar for both methods, but the HSM shows advantages for calculating ΔHsolv and TΔSsolv; (ii) TΔSsolv contributes more than ΔHsolv to ΔGsolv in the HSM, i.e. the solvation of gaseous molecules is entropy-driven, which agrees well with experimental understanding (the IGM does not show this); (iii) the temperature dependence of Henry's law coefficient was correctly reproduced with the HSM.
KW - Condensed-phase
KW - Gaseous solubility
KW - Harmonic solvation model
KW - Ideal gas model
KW - Quantum chemistry
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U2 - 10.1016/j.cplett.2016.05.041
DO - 10.1016/j.cplett.2016.05.041
M3 - Article
AN - SCOPUS:84969951875
SN - 0009-2614
VL - 655-656
SP - 103
EP - 109
JO - Chemical Physics Letters
JF - Chemical Physics Letters
ER -