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首页> 外文期刊>The journal of physical chemistry, C. Nanomaterials and interfaces >Tribochemical Reactions of MoDTC Lubricant Additives with Iron by Quantum Mechanics/Molecular Mechanics Simulations
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Tribochemical Reactions of MoDTC Lubricant Additives with Iron by Quantum Mechanics/Molecular Mechanics Simulations

机译：用量子力学/分子力学模拟用铁的Modtc润滑剂添加剂的培养学反应

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摘要

The remarkable lubricant properties of molybdenum dithiocarbamates (MoDTCs) make this class of oil additives well-known in the automotive industry. However, the mechanism of function of these compounds is still not completely understood at the atomistic level. We provide new insights into the dissociation of MoDTCs in tribological conditions, which are the key to describe the debated mechanism to form MoS2. Quantum mechanics/molecular mechanics (QM/MM) dynamic simulations allowed us to monitor in real time the tribochemical reactions occurring at the iron interface and revealed that the presence of the iron substrate and the mechanical stresses alter the dissociation path with respect to what is expected for the isolated MoDTC molecules. Moreover, they uncovered the important role of molecular oxidation on the dissociation pattern: the presence of oxygen atoms in the ligand position of MoDTCs favors the release of the central units of the molecules, containing just Mo and S atoms with the correct stoichiometry to form MoS2. This work demonstrates how the predictive power of ab initio simulations can be very valuable to design new lubricant additives.
机译：硫代氨基甲酸钼（MoDTCs）的显着的润滑性能使这个类在汽车行业知名的石油添加剂。然而，这些化合物的作用机理还没有完全在原子论水平理解。我们提供新的见解在摩擦学条件MoDTCs，这是形容辩论机制，形成二硫化钼的关键解离。量子力学/分子力学（QM / MM）动态仿真允许我们在实时监控发生在铁界面的摩擦化学反应和显示，该铁基体的存在和机械应力改变相对于所预期的解离路径用于分离的MoDTC的分子。此外，他们发现分子氧化对的离解图案的重要作用：氧原子的MoDTCs的配体位置的存在有利于所述分子的中心单元的释放，含有正确的化学计量比只是Mo和S原子，以形成二硫化钼。这项工作表明从头模拟的预测能力如何能够设计出新的润滑油添加剂非常有价值的。

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