화학공학소재연구정보센터
Chemical Physics Letters, Vol.655, 103-109, 2016
Quantum chemical approach for condensed-phase thermochemistry (IV): Solubility of gaseous molecules
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 Delta G(solv) was similar for both methods, but the HSM shows advantages for calculating Delta G(solv) and T Delta G(solv); (ii) T Delta G(solv) contributes more than Delta G(solv) to Delta G(solv) 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. (C) 2016 Elsevier B.V. All rights reserved.