不同温度下水的分子动力学模拟

MOLECULAR DYNAMICS SIMULATION OF WATER AT DIFFERENT TEMPERATURES

采用分子动力学 （ Ｍ Ｄ） 模拟的方法对不同温度下水的氢键结构及扩散性质进行了研究。模拟发现随温度的升高， 水分子平均氢键配位数减小， 氢键键角分布变宽， 键角分布峰值减小， 即水分子间氢键作用不断减弱。扩散系数随温度的增加而上升， 液体水的扩散系数与温度之间的关系符合 Ａｒｒｈｅｎｉｕｓ 行为。

The hydrogen bond structure and diffusion behavior of water at different temperatures were investigated by MD simulation. With the increase of temperature, the average hydrogen bond coordination number of water decreases while the distribution of hydrogen bond angles broadens and the peak value of hydrogen bond angles reduces, i.e., the hydrogen bond interaction between water molecules decreases. The relationship between the diffusion coefficients of water and temperature is in good accordance with Arrhenius behavior.