Development of accurate quantumchemical computation method for condensed-phase therodynamic properies

2017 Fiscal Year Final Research Report

• Project/Area Number: 15K13629
• Research Category: Grant-in-Aid for Challenging Exploratory Research
• Allocation Type: Multi-year Fund
• Research Field: Physical chemistry
• Research Institution: Waseda University
• Principal Investigator: NAKAI Hiromi 早稲田大学, 理工学術院, 教授 (00243056)
• 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)
• Project Period (FY): 2015-04-01 – 2018-03-31
• 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

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.

Free Research Field

物理化学、理論化学、量子化学