磁场对水扩散系数影响的分子动力学模拟研究

将水系统视为正则系综，采用分子动力学模拟（Molecular dynamics simulation简称MD）方法对磁场条件下水的扩散系数进行了计算。结果表明水的扩散系数与外加磁场强度的关系是多极值关系，且在B＝0.25T以及常温下磁化效果最为明显；通过对径向分布函数的计算发现：磁处理对水理化性质的影响，主要是由于磁场改变了水的径向分布函数，使水的结构发生变化，从而影响了水的扩散系数，增大了水分子的活性和渗透性。

MOLECULAR DYNAMICS SIMULATION OF THE DIFFUSION COEFFICIENT OF WATER UNDER MAGNETIC FIELDS

Molecular dynamics simulations were performed in 256 water molecules under different magnetic fields. The diffusion coefficient has been calculated. The research results indicated that the relation between diffusion coefficient and magnetization is multi-extremum relational, the effect of magnetization is the most distinct under the condition of B=0.25 T and normal temperature. By calculating the radial distribution function, the authors found that magnetic fields influenced the structure of water, and so changed the diffusion coefficient of water.