中文摘要：

本文采用分子动力学模拟方法研究离子的存在对水蒸气核化过程的影响。模拟系综初始温度为600 K,达到平衡后撤去水蒸气热浴,将载气温度标定至200 K,与水蒸气进行热量交换,带走水蒸气核化释放的核化潜热。研究结果表明,离子的存在能够促使核化的发生,但离子的浓度对系综内最大团簇的生长影响较小。根据团簇分析统计系综内含20个Na^＋/Cl^-时,核化率约为1.01×10^28cm^-3·s^-1,与经典核化理论计算值4.89×10^28cm^-3·s^-1在同一个数量级。

英文摘要：

Molecular dynamics simulation was employed to explore the mechanism of heterogeneous nucleation of water vapor under the effect of ions. After the system reached to the equilibrium state at initial temperature 600 K, the temperature of carrier gas was rescale at 200 K, which worked as the heat resource for the water vapor nucleation. The nucleation heat was removed by carrier gases during the nucleation process. The results show that, ions promote the nucleation progress on the initial stage, and the concentration of ions has less effect on the growth of the largest cluster in the system. The nucleation rate obtained from the cluster analysis was 1.01×10^28 cm^-3·s^-1 in the system with 20 Na^＋ and 20 Cl^- ions, which is in the same order of magnitude with the value 4.89×10^28cm^-3·s^-1 predicted by classic nucleation theory analysis.