Quantum molecular dynamics study on ion flow phenomena at locally broken surfaces

2014 Fiscal Year Final Research Report

• Project/Area Number: 23686032
• Research Category: Grant-in-Aid for Young Scientists (A)
• Allocation Type: Single-year Grants
• Research Field: Fluid engineering
• Research Institution: Osaka University
• Principal Investigator: DOI KENTARO 大阪大学, 基礎工学研究科, 准教授 (20378798)
• Project Period (FY): 2011-04-01 – 2015-03-31
• Keywords: 分子流体力学 / マイクロ・ナノデバイス / 数値解析

Outline of Final Research Achievements

In this study, fundamental research works were performed in the field of quantum molecular science, suggesting some novel techniques. It was found that in a confined liquid phase, where an ion concentration could be highly polarized, electrohydrodynamic flows were induced by a low applied voltage of about 2 V. This new finding is expected to open the door to expand the application of electrokinetics. We discussed the improvement of molecular flow dynamics to treat charge transport phenomena according to molecular dynamics in chemical reaction systems. A novel time expansion method of molecular orbitals was suggested as an alternation of conventional ab initio methods. Furthermore, an efficient method was discussed, focusing on a procedure to count up possible states in symmetric systems based on Burnside's lemma.

Free Research Field

量子分子動力学