分子动力学模拟及其在冶金炉渣中的应用研究  

Molecular dynamics simulation and its application to metallurgical slag

作　　者：佟志芳[1] 肖成[1] 魏战龙 

机构地区：[1]江西理工大学冶金与化学工程学院,江西赣州341000

出　　处：《有色金属科学与工程》2016年第3期15-20,共6页Nonferrous Metals Science and Engineering

基　　金：国家自然科学基金资助项目(51564017;51174100);江西省自然科学基金资助项目(2010GZC0058);江西省教育厅科学基金资助项目(GJJ10474)

摘　　要：详细阐述分子动力学模拟的发展历程,分子动力学模拟的基本原理、运动方程的数值积分、边界条件的选取、原子间相互作用势函数、常用的系综以及热力学性质的计算.介绍国内外学者对高温冶金炉渣结构以及炉渣的聚合度、黏滞度、致密度、离子结合强度、扩散系数等热力学性质的分子动力学模拟研究,结合实际存在的势函数发展缓慢及冶金炉渣结构的复杂性等问题,提出今后分子动力学模拟在冶金炉渣研究应用的发展方向.On the basis of describing the development process of molecular dynamics simulation, the basic principles of molecular dynamics simulations, numerical integration equations of motion, boundary conditions, potential function, common ensemble and the calculation of thermodynamic properties were introduced. The molecular dynamics simulation of the high temperature metallurgical slag structure and thermodynamic properties, such as polymerization degree, viscosity, density, ion binding strength, diffusion coefficient were studied. In accordance with the slow development of potential functions and complexity of metallurgical slag structures, the directions of molecular dynamics simulation′s future development in application of metallurgical slag are pointed out.

关 键 词：分子动力学模拟 冶金炉渣 数值积分 系综 热力学性质 

分 类 号：TF111.17[冶金工程—冶金物理化学] O641.3[理学—物理化学]