Development of Simulation Software for Rapid and Reliable Simulations of Nanotribology

点击翻译按钮获取中文摘要

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.