温度和外加电场对水分子团簇影响的分子动力学模拟

应用分子动力学（MD）模拟方法研究了温度从273～373K,电场强度从0-2×10^10V／m时水分子团簇的热力学性质、微观结构和动力学性质．研究发现,内能与温度成正比与电场强度成反比,通过分析径向分布函数,我们得知,温度升高使水的氢键作用减小,外加电场增加使氢键作用增强,使水的有序程度加强．水的自扩散系数随温度升高而增大,随电场强度的增加而减小,且在低温时,有电场时水的自扩散系数是无电场时的十分之一．

The affection to water clusters on temperatures and electric fields by molecular dynamics simulation

Molecular dynamics （MD） simulations are performed to simulate the water clusters of thermodynamic properties, microstructures and dynamical properties at temperature from 273K to 373K and the electric field strengths from 0 to 2× 10^10V/m. The research shows that the internal energy is proportional to temperature and inversely proportional to electric field strength. By the radial distributions analysis, we know that the water of hydrogen bonding is decreased when temperature is increased, the electric field strength makes it increase and the ordered degree of water is enhanced. The self-diffusion coefficient of water is increased as the temperature rises, while it is decreased as the electric field strength rises. At the low temperature, the self-diffusion coefficient that is on the electric field is one tenth of it that is no the electric field.