摘要
采用NVT正则系综对乙醇分子团簇进行了分子动力学模拟.模拟结果表明,外加磁场和温度对乙醇分子簇的影响比较大.同一磁场下,乙醇分子簇的自扩散系数随温度的升高而逐渐增大;同一温度下,随着外加磁场的不断增强体系的自扩散系数逐渐减小.值得注意的是:当磁场增加到0.5T时,298K温度下的自扩散系数变化最为明显.同时,在273K和298K时随着外加磁场的增大乙醇分子簇的径向分布函数的峰值逐渐增大;而在323K时径向分布函数基本重合.
Using the NVT canonical ensemble, the cluster of ethanol is studied by the molecular dynamics simulation method. The results show that the external magnetic field and temperature have important influence on the ethanol molecule cluster. In the same magnetic field, the self-diffusion coefficient of the ethanol molecule cluster gradually augments with the temperature increasing. Moreover, the self-diffusion coefficient decreases gradually with the increasing of the external magnetic field at the same temperature. It is worth noting that the change of the self-diffusion coefficient is most obviously at 298K when the magnetic field increases to 0.5T. The peak of the radial distribution function gradually augments with the increasing of the external magnetic field at both 273K and 289K, whereas the radial distribution functions are basically in coincidence at 323K.
出处
《西南民族大学学报（自然科学版）》
CAS
2009年第5期1053-1056,共4页
Journal of Southwest Minzu University(Natural Science Edition)
基金
国家科技支撑项目(2007ABAD50B00)
关键词
分子簇
分子动力学
外加磁场
自扩散系数
径向分布函数
molecule cluster
molecular dynamics
external magnetic field
self-diffusion coefficient
radial distribution function
