Abstract

The present work is devoted to the development and use of supercomputer technology for modeling gas-dynamic processes using molecular dynamics methods. The relevance of the work is associated with the development of nanotechnology for the manufacture of promising nanomaterials and nanocoatings by the method of supersonic cold gasdynamic spraying. The paper proposes to consider gasdynamic processes at the atomic-molecular level. It is proposed to use Newton’s equations for particle dynamics as a mathematical model. The numerical implementation of the model is based on the well-known Verlet scheme. The software implementation of the numerical scheme is adapted for parallel computing on modern supercomputers, including those with a hybrid architecture. To illustrate the developed supercomputer technology, the problem of calculating the parameters of the flow of nitrogen in a microchannel with nickel walls is considered. The conducted computational experiments demonstrated the effectiveness of the developed technology.

中文翻译：

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微系统气-金属中非线性过程的HPC模拟

摘要

本工作致力于使用分子动力学方法对气体动力学过程进行建模的超级计算机技术的开发和使用。这项工作的相关性与通过超音速冷气动力喷涂方法制造有前途的纳米材料和纳米涂层的纳米技术的发展有关。本文建议在原子分子水平上考虑气体动力学过程。建议将牛顿方程用于颗粒动力学作为数学模型。该模型的数值实现基于众所周知的Verlet方案。数值方案的软件实现适用于现代超级计算机（包括具有混合体系结构的超级计算机）上的并行计算。为了说明发达的超级计算机技术，考虑了在具有镍壁的微通道中计算氮的流动参数的问题。进行的计算实验证明了该技术的有效性。