Abstract

This work is devoted to the molecular dynamic calculations of the properties of technical gases, whose study is a traditional problem of physics of matter. At present, there is increased interest in this problem due to the development of nanotechnologies and their introduction in various industries. The gases’ properties required for simulation are expressed as a set of macroparameters, including kinetic coefficients; parameters of the equation of state; and values of kinetic, potential, total, and internal energies. The study was performed for technical gases such as argon, hydrogen, nitrogen, and methane at a pressure of 1 atm and in the temperature range from 100 to 400 K. The obtained calculated data on the macroparameters of gases is in good agreement with the known theoretical estimates and experimental data.

中文翻译：

---

以氩，氮，氢和甲烷为例的工业气体宏观参数的分子动力学计算

摘要

这项工作致力于技术气体特性的分子动力学计算，其研究是物质物理学的传统问题。当前，由于纳米技术的发展及其在各个行业中的引入，对此问题的兴趣增加。模拟所需的气体特性用一组宏观参数表示，其中包括动力学系数。状态方程的参数；以及动能，势能，总能和内能的值。该研究是在1atm的压力下，在100至400 K的温度范围内对诸如氩气，氢气，氮气和甲烷等工业气体进行的。所获得的气体宏观参数的计算数据与已知气体非常吻合。理论估计和实验数据。