A modified repulsive bridge correction to accurate evaluation of solvation free energy in integral equation theory for molecular liquids

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Abstract

Integral equation theory for molecular liquids is one of the powerful frameworks to evaluate solvation free energy (SFE). Different from molecular simulation methods, the theory computes SFE in an analytical manner. In particular, the correction method proposed by Kovalenko and Hirata [Chem. Phys. Lett.290, 237 (Year: 1998);Kovalenko and Hirata J. Chem. Phys.113, 2793 (Year: 2000)]10.1063/1.1305885 is quite efficient in the accurate evaluation of SFE. However, the application has been limited to aqueous solution systems. In the present study, an improved method is proposed that is applicable to a wide range of solution systems. The SFE of a variety of solute molecules in chloroform and benzene solvents is evaluated. A key is the adequate treatment of excluded volume in SFE calculation. By utilizing the information of chemical bonds in the solvent molecule, the accurate computation of SFE is achieved.

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Details 詳細情報について

  • CRID
    1050845760724280704
  • NII Article ID
    120005439720
  • NII Book ID
    AA00694991
  • ISSN
    00219606
  • HANDLE
    2433/187988
  • Text Lang
    en
  • Article Type
    journal article
  • Data Source
    • IRDB
    • CiNii Articles

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