Development of Simulation Software for Rapid and Reliable Simulations of Nanotribology

开发快速可靠的纳米摩擦学模拟软件

基本信息

批准号：
13355007
负责人：
MIYAMOTO Akira
金额：
$ 28.79万
依托单位：
Tohoku University
依托单位国家：
日本
项目类别：
Grant-in-Aid for Scientific Research (A)
财政年份：
2001
资助国家：
日本
起止时间：
2001 至 2003
项目状态：
已结题

项目摘要

The importance of tribology phenomena at micro or nano regions is increasing from the various aspects such as environmental conservation, energy saving, development of space machineries, and requirements for downsizing. Tribology phemena are generally caused by microscopic behaviors of lubricant molecules at the contacting interface under extreme pressures. In order to study such phenomena, research approaches at the atomistic or molecular level, which are beyond the scope of conventional mechanical engineering, are necessary. In order to create a methodology to clarify the tribology phenomena, it is essentially important to promote the nanotribology, which deals with the phenomena in the mechanical engineering from the microscopic perspectives of chemistry.In this research project, molecular simulation platform TRIBOSIM, which was developed as results of previous research activities by principal investigator, was used as the technology seed for the clarification of nanotribology phenomena. We have developed a novel molecular simulation method that realizes the accurate analyses of nanotribology phenomena. We have also developed a quantum chemical molecular dynamics nanotribology simulator Tribo-Colors for the clarification of tribochemical reaction dynamics. Furthermore, we succeeded in obtaining siginificant research results, i.e. 1)development of novel method to determine initial conformation of lubricant molecules for accurate simulations, 2)development of coarse-grained molecular dynamics method for rapid simulations. 3)development of novel method for traction coefficient predictions, and 4)development of kinematic viscosity simulator for quantitative viscosity predictions.

从环境保护、节能、航天机械的发展以及小型化的要求等各个方面来看，微米或纳米区域的摩擦学现象的重要性日益增加。摩擦学现象通常是由极端压力下接触界面处润滑剂分子的微观行为引起的。为了研究这些现象，需要在原子或分子水平上进行研究，这超出了传统机械工程的范围。为了建立一种阐明摩擦学现象的方法论，推广纳米摩擦学至关重要，纳米摩擦学从化学的微观角度来处理机械工程中的现象。在这个研究项目中，开发了分子模拟平台TRIBOSIM作为主要研究者之前研究活动的结果，被用作澄清纳米摩擦学现象的技术种子。我们开发了一种新颖的分子模拟方法，可以实现纳米摩擦学现象的精确分析。我们还开发了量子化学分子动力学纳米摩擦学模拟器 Tribo-Colors，用于阐明摩擦化学反应动力学。此外，我们还成功获得了重要的研究成果，即1）开发了确定润滑剂分子初始构象的新方法以进行精确模拟，2）开发了用于快速模拟的粗粒度分子动力学方法。 3）开发牵引系数预测的新方法，4）开发用于定量粘度预测的运动粘度模拟器。

项目成果

期刊论文数量（27）

专著数量（0）

科研奖励数量（0）

会议论文数量（0）

专利数量（0）

Quantum Chemical Molecular Dynamics Studies on the Chemical Mechanical Polishing Process of Cu Surface

DOI：
10.1143/jjap.42.1897
发表时间：
2003-04
期刊：
Japanese Journal of Applied Physics
影响因子：
1.5
作者：
T. Yokosuka;Katsumi Sasata;Hitoshi Kurokawa;S. Takami;M. Kubo;A. Imamura;A. Miyamoto
通讯作者：
T. Yokosuka;Katsumi Sasata;Hitoshi Kurokawa;S. Takami;M. Kubo;A. Imamura;A. Miyamoto

Y.Luo et al.: "Ring Opening of Methylenecyclopropane over Lanthanocene Catalyst : A Qantum-Chemical Molecular Dynamics Simulation Study"Organometallics. 22. 2181-2183 (2003)

Y.Luo等：“亚甲基环丙烷在镧茂催化剂上的开环：量子化学分子动力学模拟研究”有机金属学。