Development of a Quantum Chemical Molecular Dynamics Tribochemical Simulator and Its Application to Tribochemical Reaction Dynamics of Lubricant Additives
Development of a Quantum Chemical Molecular Dynamics Tribochemical Simulator and Its Application to Tribochemical Reaction Dynamics of Lubricant Additives
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量子化学分子动力学摩擦化学模拟器的研制及其在润滑油添加剂摩擦化学反应动力学中的应用
DOI：
10.1088/0965-0393/18/3/034009
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发表时间：
2010
期刊：
影响因子：
--
通讯作者：
and Akira Miyamoto
中科院分区：
文献类型：
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作者：
Tasuku Onodera;Ryuji Miura;Ai Suzuki;Hideyuki Tsuboi;Nozomu Hatakeyama;Akira Endou;Hiromitsu Takaba;Momoji Kubo;and Akira Miyamoto
采用经典的分子动力学方法对原子和分子水平上的摩擦学进行了理论研究。然而，这种方法固有地不能模拟摩擦化学反应动力学，因为它没有考虑自然界中的电子。虽然基于第一性原理的分子动力学方法最近被用于理解摩擦学领域中的几种分子的化学反应动力学，但由于其巨大的计算成本，该方法不能模拟包括固体表面和界面的大型复杂系统的摩擦化学反应动力学。另一方面，我们已经开发了一个量子化学分子动力学摩擦化学模拟器的基础上的混合紧束缚量子化学/经典分子动力学方法。在该模拟器中，化学反应动力学的中心部分采用紧束缚量子化学MD方法计算，其余部分采用经典MD方法计算。因此，开发的摩擦化学模拟器实现了对大型复杂系统的摩擦化学反应动力学的研究，这是不能用传统的经典MD或第一性原理MD方法处理。在本文中，我们回顾了我们开发的量子化学分子动力学摩擦化学模拟器及其应用于几种润滑油添加剂的摩擦化学反应动力学。
Tribology at the atomistic and molecular levels has been theoretically studied by a classical molecular dynamics (MD) method. However, this method inherently cannot simulate the tribochemical reaction dynamics because it does not consider the electrons in nature. Although the first-principles based MD method has recently been used for understanding the chemical reaction dynamics of several molecules in the tribology field, the method cannot simulate the tribochemical reaction dynamics of a large complex system including solid surfaces and interfaces due to its huge computation costs. On the other hand, we have developed a quantum chemical MD tribochemical simulator on the basis of a hybrid tight-binding quantum chemical/classical MD method. In the simulator, the central part of the chemical reaction dynamics is calculated by the tight-binding quantum chemical MD method, and the remaining part is calculated by the classical MD method. Therefore, the developed tribochemical simulator realizes the study on tribochemical reaction dynamics of a large complex system, which cannot be treated by using the conventional classical MD or the first-principles MD methods. In this paper, we review our developed quantum chemical MD tribochemical simulator and its application to the tribochemical reaction dynamics of a few lubricant additives.