|
|||||
|
|
| 不同温度下水的分子动力学模拟 | |
| 引用本文： | 周健,陆小华,王延儒,时钧. 不同温度下水的分子动力学模拟[J]. 计算机与应用化学, 1999, 16(4): 241-244 |
| 作者姓名： | 周健 陆小华 王延儒 时钧 |
| 作者单位： | 南京化工大学化学工程系,南京,210009 |
| 摘 要： | 采用分子动力学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。 |
| 关 键 词： | 水 氢键 扩散系数 分子动力学(MD) 分子模拟 |
MOLECULAR DYNAMICS SIMULATION OF WATER AT DIFFERENT TEMPERATURES |
|
| ZHOU Jian,LU Xiao-Hua,WANG Yan-Ru,SHI Jun. MOLECULAR DYNAMICS SIMULATION OF WATER AT DIFFERENT TEMPERATURES[J]. Computers and Applied Chemistry, 1999, 16(4): 241-244 | |
| Authors: | ZHOU Jian LU Xiao-Hua WANG Yan-Ru SHI Jun |
| Abstract: | 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. |
| Keywords: | Water Hydrogen bond Diffusion coefficient Molecular dynamics(MD) Molecular simulation |
| 本文献已被 CNKI 维普 万方数据 等数据库收录！ | |