Development of Simulation Software for Rapid and Reliable Simulations of Nanotribology

从环境保护、能源节约、空间机械发展和小型化要求等方面，微纳区域摩擦学现象的重要性与日俱增。摩擦学Pemena通常是由极端压力下接触界面上润滑剂分子的微观行为引起的。为了研究这种现象，需要在原子或分子水平上的研究方法，这些方法超出了传统机械工程学的范围。为了建立一种解释摩擦学现象的方法论，从微观的化学角度研究机械工程中的摩擦学现象，促进纳米摩擦学的发展是至关重要的。在本研究项目中，分子模拟平台TRIBOSIM被用作阐明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，实现了对纳米摩擦学现象的精确分析。我们还开发了一个用于阐明摩擦化学反应动力学的量子化学分子动力学纳米摩擦学模拟器Tribo-Colors。此外，我们还成功地取得了有意义的研究成果，即1)发展了用于精确模拟的确定润滑剂分子初始构象的新方法，2)发展了用于快速模拟的粗粒度分子动力学方法。3)开发了牵引系数预测的新方法；4)开发了定量粘度预测的运动粘度模拟器。

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.