Development of Tribochemical Reaction Simulator Based on Hybrid Quantum Chemical Molecular Dynamics Method

基于混合量子化学分子动力学方法的摩擦化学反应模拟器的研制

基本信息

批准号：
16106003
负责人：
MIYAMOTO Akira
金额：
$ 72.72万
依托单位：
Tohoku University
依托单位国家：
日本
项目类别：
Grant-in-Aid for Scientific Research (S)
财政年份：
2004
资助国家：
日本
起止时间：
2004 至 2007
项目状态：
已结题

来源：
https://kaken.nii.ac.jp/grant/KAKENHI-PROJECT-16106003/
关键词：
hybrid quantum chemical molecular dynamics method tribochemical reactions development of simulators additives for oils chemical reactions mechanical friction accelerated quantum chemical molecular dynamics method SCF-Tight-binding近似 SCF-Ti

项目摘要

Recently, the demands on the clarification of tribochemical reactions that are tribological phenomena including chemical reactions have increased in electronic level. The objectives of this study are to pioneer the development of a novel tribochemical simulator for clarification of tribochemical reactions by integrating our developed simulators, Colors, accelerated quantum chemical molecular dynamics program, and TRIBOSIM, tribology simulator based on molecular dynamics techniques for clarification of tribological phenomena in atomistic level, and to design theoretically tribological materials and processes in electronic level. From FY 2004 to FY 2005, we succeeded to develop a novel tribochemical simulator based on Colors and TRIBOSIM, hybrid quantum chemical molecular dynamics program, Hybrid-Colors as well a novel tribochemical simulator based on Hybrid-Colors code. On FY 2006, chemical reaction dynamics of molybdenum dialkyldithiocarbamate (MoDTC), which has been used as a friction modifier in automotive engine oils, on iron oxide surfaces was investigated. It was found that the alkyl groups of MoDTC were dissociated. Finally, Mo-S bonds formed by chemical reaction of MoDTC were left on the iron oxide surfaces. Regarding tribochemical reaction dynamics of trimethylphosphate (TMP) as the extreme pressure additives for automotive engine oils, was studied. As a result, it was clarified that Fe and O atoms of TMP formed new bonds only under friction condition. On FY 2007, it was revealed that a large contribution of Coulombic repulsion between S atoms located at the different atomic layers in MoS_2 decrease the friction ascribed in the sliding phenomena of boundary layers of MoS_2, which is formed at the rubbing interface by MoDTC under boundary lubrication condition. As a conclusion, it was demonstrated that our novel tribochemical simulators developed in this study were effective on the clarification of tribochemical reactions and tribological properties.

最近，对澄清摩擦化学反应（包括化学反应的摩擦学现象）的需求在电子水平上有所增加。本研究的目的是通过集成我们开发的模拟器、Colors、加速量子化学分子动力学程序和 TRIBOSIM（基于分子动力学技术的摩擦学模拟器，用于澄清摩擦学现象），率先开发一种新型摩擦化学模拟器，用于澄清摩擦化学反应。在原子级，并在电子级理论上设计摩擦学材料和过程。从2004财年到2005财年，我们成功开发了基于Colors和TRIBOSIM的新型摩擦化学模拟器、混合量子化学分子动力学程序Hybrid-Colors以及基于Hybrid-Colors代码的新型摩擦化学模拟器。 2006财年，研究了二烷基二硫代氨基甲酸钼（MoDTC）在氧化铁表面上的化学反应动力学，该钼已被用作汽车发动机油中的摩擦改进剂。发现MoDTC的烷基被解离。最后，通过MoDTC的化学反应形成的Mo-S键留在氧化铁表面。研究了磷酸三甲酯（TMP）作为汽车发动机油极压添加剂的摩擦化学反应动力学。结果表明，TMP的Fe和O原子仅在摩擦条件下形成新键。 2007财年，人们发现MoS_2中不同原子层的S原子之间的库仑斥力对降低MoS_2边界层滑动现象中的摩擦力有很大贡献，该边界层是由MoDTC在边界下形成的摩擦界面润滑情况。总之，事实证明，我们在本研究中开发的新型摩擦化学模拟器可以有效地阐明摩擦化学反应和摩擦学特性。