Molecular dynamic simulation and high-temperature NMR studies on the role of stretching vibration in the translational and rotational dynamics in supercritical water

2015 Fiscal Year Final Research Report

• Project/Area Number: 25410019
• Research Category: Grant-in-Aid for Scientific Research (C)
• Allocation Type: Multi-year Fund
• Section: 一般
• Research Field: Physical chemistry
• Research Institution: The University of Tokushima
• Principal Investigator: Yoshida Ken 徳島大学, ソシオテクノサイエンス研究部, 講師 (80549171)
• Project Period (FY): 2013-04-01 – 2016-03-31
• Keywords: 超臨界水 / NMR分光法 / 分子動力学法 / 並進拡散

Outline of Final Research Achievements

The effect of the intramolecular vibration of water on the translational and rotational dynamics was analyzed in supercritical conditions by means of molecular dynamics simulation. The role of the internal degrees of freedom was investigated through the comparison of rigid and flexible models of water. At lower temperatures close to the ambient, the effect of the flexibility is larger because of the network structure of hydrogen bonds. As the temperature increases, the effect of the flexibility becomes smaller because of the breakage of the hydrogen bonds.

Free Research Field

溶液物理化学