| Budget Amount *help |
¥4,810,000 (Direct Cost: ¥3,700,000、Indirect Cost: ¥1,110,000)
Fiscal Year 2020: ¥780,000 (Direct Cost: ¥600,000、Indirect Cost: ¥180,000)
Fiscal Year 2019: ¥780,000 (Direct Cost: ¥600,000、Indirect Cost: ¥180,000)
Fiscal Year 2018: ¥780,000 (Direct Cost: ¥600,000、Indirect Cost: ¥180,000)
Fiscal Year 2017: ¥780,000 (Direct Cost: ¥600,000、Indirect Cost: ¥180,000)
Fiscal Year 2016: ¥1,690,000 (Direct Cost: ¥1,300,000、Indirect Cost: ¥390,000)
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| Outline of Final Research Achievements |
The solvation free energy plays the central role in discussing the thermodynamic stability of solutes in solution. While the integral equation method including the OZ theory has an advantage of low computational cost, the solvation free energy obtained by the method suffers from a significant error coming from the approximation assumed in the theories. This study began with improving the accuracies for monatomic molecular systems, and aimed to improve the 3D-RISM theory through a bottom-up approach. This study has proposed the SEB correction, which is defined as a bridge function to have an effect of enlarging the sigma parameter of the LJ potential. This correction can be widely used not only for monatomic molecular systems but also for polyatomic ones. Furthermore, the SEB is found to improve the accuracy of the hydration free energy obtained from the 3D-RISM theory.
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