Development of generalized polarizable ion model and its application

2014 Fiscal Year Final Research Report

• Project/Area Number: 24540397
• Research Category: Grant-in-Aid for Scientific Research (C)
• Allocation Type: Multi-year Fund
• Section: 一般
• Research Field: Mathematical physics/Fundamental condensed matter physics
• Research Institution: Niigata University
• Principal Investigator: OHTORI NORIKAZU 新潟大学, 自然科学系, 教授 (20272859)
• Project Period (FY): 2012-04-01 – 2015-03-31
• Keywords: 国際交流者研究 / フランス：イギリス / 分子動力学法 / 酸化物ガラス / 二酸化ケイ素 / 酸化ホウ素 / 酸化アルミニウム / 酸化チタン

Outline of Final Research Achievements

For the purpose of describing the structure and properties of ionic materials such as molten salts, electrolyte solutions, and glasses, polarizable ion model (PIM) for interionic potentials has been being developed from first principles. In this work, we have applied the model containing dipole polarization to main oxide glasses, and shown it has some limitations in describing the structure. On the other hand, we have demonstrated that the model containing both higher order polarization and anisotropic repulsion can well describe the structure. These results show that PIM is useful for describing also more extensive materials. Furthermore, by optimizing the parameters for the model necessary for describing ionic oxide materials in general, the model functions have been established and generalized.

Free Research Field

溶液化学、溶融塩化学