Atomistic Modeling of Metal Nanocluster Motion Caused by Gas Flow Impact

Resumo

The work is devoted to supercomputer molecular modeling of gas dynamic spraying of nanoparticles on the substrate. The urgency of this problem is related to the development of production technologies for promising nanocoatings and nanomaterials. The observed increase in the power of modern computer and supercomputer systems makes it possible to use mathematical models based on the first principles in numerical experiments. One of such models is the molecular dynamics method. In this paper, a new results of using of direct molecular simulation for calculating of the acceleration of a nickel nanocluster by a nitrogen flow are presented. The data obtained in the calculations allow to optimize the parameters of the accelerating gas system and predict the speed characteristics of the nanocluster near the substrate surface.