中文摘要：

基于迭代变电荷方法,用分子动力学模拟了非晶态石英的结构与振动特征.首先利用熔化-猝火方法得到了非晶石英的平衡结构.在此基础上获得了体系不同原子对之间的对关联函数、键角分布函数和振动频谱等,结果与实验数据均符合较好.变电荷方法的计算结果表明,非晶石英体系内粒子的电荷与石英晶体内粒子电荷显著不同,并且出现了较大的涨落.

英文摘要：

Variable charge molecular dynamics simulations of vitreous silica have been performed based on the iterative fluctuation charge model. The vitreous silica was formed using the standard melt-quench process. The pair distribution function,angle distribution and frequency spectrum were then obtained. The results are in good agreement with experimental data. More importantly,our results show that the atomic charge in vitreous silica is significantly different from those in the crystalline silica,and larger fluctuations are observed.