毕业论文（设计）离子影响水蒸气核化的分子动力学研究.docxVIP

离子影响水蒸气核化的分子动力学研究摘要：本文采用分子动力学模拟方法对离子影响水蒸气核化过程进行了研究。模拟系综初始温度为600 K，达到平衡后将载气温度标定至200 K作为水蒸气的热浴温度，带走水蒸气核化释放的核化潜热。研究结果表明，离子的存在促使核化的发生，核化温度高于均质核化温度。此外，根据团簇分析求得离子存在时水蒸气异质核化核化率比同等条件下均质核化率大。关键词：离子，异质核化，团簇，分子动力学中图分类号：TK123 文献标识码：AMolecular Dynamic Study of Water Vapor Nucleation under the effect of ionsSong Fenhong1, Liu Chao2, Fan Jing1, Chen Qicheng1, Li Yong1(1 College of Energy and Power Engineering, Northeast Dianli University, Jilin, 132012, China；2College of Power Engineering, Chongqing University, Key Laboratory of Low-grade Energy UtilizationTechnologies and Systems of Ministry of Education, Chongqing 400030, China))Abstract: Molecular dynamics simulation was employed to explore the mechanism of heterogeneous nulceation 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 with the nucleation temperature higher than homogeneous nucleation temperature. In heterogeneous nucleation with ions, nucleation rate obtained from the cluster analysis is higher than the one in homogeneous nucleation.Keywords: Ions;Heterogeneous nucleation; Cluster; Molecular Dynamics.1 前言核化现象在凝结、沸腾、结晶、催化等很多工程问题中广泛存在并起着决定性作用[1-2]。在大气层中，当水蒸汽的相对饱和度达到过饱和或大气中有足够多的灰尘粒子时，就会发生水蒸气凝结过程而形成云雾。随着经济的发展、科技水平的提高，气溶胶颗粒物污染越来越引起人们的注意，大气气溶胶严重的影响了空气质量、危害了人类健康。大气中悬浮的离子又分为小离子与大离子两种，小离子是几个中性分子团聚在一个带电离子周围形成的粒子，小粒子吸附在较大的中性气溶胶粒子上形成大离子。同一符号的大小离子的浓度在海洋乡村城市不尽相同，海洋上空小离子较多，城市上空大离子较多，并且大小离子浓度变化趋势相反。海陆上空的正负离子浓度相差不大，但正离子稍多[3]。Winkler[4]做实验研究有机蒸气在大小为1-24nm 的小团簇和纳米颗粒上的异质核化过程并与经典核化理论及Kelvin 关系对比，结果发现，异质核越小越能激发核化。Inci等[5]通过引入与核化蒸气分子大小相同的粒子作为异质核来研究异质核化，并改变异质核与蒸气分子的相互作用力来讨论其对核化的影响。研究结果表明，异质核化与蒸汽分子相互作用力较小的时候，异质核对小团簇胚核的形成功影响很小；随着相互作用力的增加，团簇形成自由能降低。张超等[6]采用团簇分析法分析大于不同阈值的团簇数随时间的变化情况，通过最小二乘法分别拟合获取3种模拟工况下的核化速率，对比不同带电量