摘要
采用等温等容分子动力学模拟方法，研究了ＬｅｎｎａｒｄＪｏｎｅｓ流体从固相到液相体系结构和性质的变化。均方位移，径向分布函数，平动序参数等结构和性质的模拟表明体系经历了固液相变。在对比密度为０．８４，０．８６，０．８８和０．９时，体系熔点分别为０．６６～０．６７，０．７１～０．７２，０．８２～０．８３和０．９０～０．９１。
The structures and properties of Lennard Jones fluid system around the solid liquid transition are studied by constant temperature and constant volume molecular dynamics simulation. The simulation results of mean square displacements, radial distribution functions and translational order parameters show that the system undergoes a solid liquid phase transition. Under the reduced densities of 0.84、0.86、0.88 and 0.90, the reduced melting points are 0.66～0.67、 0.71～0.72、0.82～0.83 and 0.90～0.91, respectively.
出处
《南京化工大学学报》
1997年第2期20-25,共6页
Journal of Nanjing University of Chemical Technology(Natural Science Edition)
基金
国家自然科学基金
关键词
流体
固液相变
分子动力学
模拟
Lennard Jones fluid soild liquid transition canonical ensemble (NVT) molecular dynamics (MD)
