分子动力学
计算机科学
熔渣(焊接)
过程(计算)
仿真软件
硅酸铝
软件
动力学(音乐)
生化工程
材料科学
化学
工程类
计算化学
物理
冶金
生物化学
声学
催化作用
程序设计语言
操作系统
作者
Chaogang Zhou,Jinyue Li,Shuhuan Wang,Jingjing Zhao,Liqun Ai,Qinggong Chen,Qiya Chen,Ding Zhao
出处
期刊:Materials
[MDPI AG]
日期:2023-07-31
卷期号:16 (15): 5373-5373
被引量:3
摘要
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.
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