Zhou Chaogang, Li Jinyue, Wang Shuhuan, Zhao Jingjing, Ai Liqun, Chen Qinggong, Chen Qiya, Zhao Dingguo
College of Metallurgy and Energy, North China University of Science and Technology, Tangshan 063210, China.
Tangshan Special Metallurgy and Material Preparation Laboratory, Tangshan 063210, China.
Materials (Basel). 2023 Jul 31;16(15):5373. doi: 10.3390/ma16155373.
Molecular dynamics is a method of studying microstructure and properties by calculating and simulating the movement and interaction of molecules. The molecular dynamics simulation method has become an important method for studying the structural and dynamic characteristics of slag systems and can make up for the shortcomings of existing detection methods and experiments. Firstly, this paper analyzes the development process and application fields of molecular dynamics, summarizes the general simulation steps and software algorithms of molecular dynamics simulation methods, and discusses the advantages and disadvantages of the algorithms and the common functions of the software. Secondly, the research status and application progress of molecular dynamics simulation methods in the study of phosphate, silicate, aluminate and aluminosilicate are introduced. On this basis, a method of combining molecular dynamics simulation with laboratory experiments is proposed, which will help obtain more accurate simulation results. This review provides theoretical guidance and a technical framework for the effective analysis of the microstructure of different slag systems via molecular dynamics, so as to finally meet the needs of iron and steel enterprises in producing high-quality steel grades.
分子动力学是一种通过计算和模拟分子的运动及相互作用来研究微观结构和性质的方法。分子动力学模拟方法已成为研究熔渣体系结构和动力学特性的重要方法，能够弥补现有检测方法和实验的不足。首先，本文分析了分子动力学的发展历程和应用领域，总结了分子动力学模拟方法的一般模拟步骤和软件算法，并讨论了算法的优缺点以及软件的常用功能。其次，介绍了分子动力学模拟方法在磷酸盐、硅酸盐、铝酸盐和铝硅酸盐研究中的现状和应用进展。在此基础上，提出了一种将分子动力学模拟与实验室实验相结合的方法，这将有助于获得更准确的模拟结果。本综述为通过分子动力学有效分析不同熔渣体系的微观结构提供了理论指导和技术框架，从而最终满足钢铁企业生产高品质钢种的需求。
