| Project/Area Number |
15K13629
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| Research Category |
Grant-in-Aid for Challenging Exploratory Research
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| Allocation Type | Multi-year Fund |
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| Research Field |
Physical chemistry
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| Research Institution | Waseda University |
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Principal Investigator |
NAKAI Hiromi 早稲田大学, 理工学術院, 教授 (00243056)
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| Co-Investigator(Kenkyū-buntansha) |
石川 敦之 早稲田大学, 理工学術院, 次席研究員(研究院講師) (80613893)
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| Project Period (FY) |
2015-04-01 – 2018-03-31
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| Project Status |
Completed (Fiscal Year 2017)
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| Budget Amount *help |
¥3,380,000 (Direct Cost: ¥2,600,000、Indirect Cost: ¥780,000)
Fiscal Year 2017: ¥1,170,000 (Direct Cost: ¥900,000、Indirect Cost: ¥270,000)
Fiscal Year 2016: ¥910,000 (Direct Cost: ¥700,000、Indirect Cost: ¥210,000)
Fiscal Year 2015: ¥1,300,000 (Direct Cost: ¥1,000,000、Indirect Cost: ¥300,000)
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| Keywords | 量子化学計算 / 熱力学量 / 溶媒効果 / Henry定数 / CO2化学吸収法 / 遷移金属錯体 / 量子化学 / 気液平衡 / 電気化学 / 溶液 / 化学工学 / 生体分子 / 酸・塩基反応 / 熱・統計力学 |
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| Outline of Final Research Achievements |
In order to develop the accurate quantum chemical computation method to evaluate the condensed-phase thermodynamic properties, this study has performed the practical applications of the harmonic solvation model proposed by our group. Based on this purpose, we have carried out four research topics: (1) development of rigid-body HSM, (2) quantum chemical investigation of liquid-vapor equilibrium, (3) quantum chemical investigation of gas solubility, (4) quantum chemical investigation of standard hydrogen electrode (SHE), (5) theoretical investigation of CO2 chemical absorption method, and (6) theoretical investigation of formation enthalpy of transition metal complexes.
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