Molecular dynamics simulation of homogeneous nucleation of KBr cluster |
| |
Authors: | Xiaolei Zhu Kai Chen |
| |
Institution: | a Department of Chemistry, Nanjing University of Technology, Nanjing 210009, People's Republic of China b Coordination Chemistry Institute, State Key Laboratory of Coordination Chemistry, Nanjing University, Nanjing 210093, People's Republic of China c Department of Chemistry, Nanjing Normal of University, Nanjing 210097, People's Republic of China |
| |
Abstract: | We perform molecular dynamics simulations to study the homogeneous nucleation in the freezing of molten potassium bromide clusters. The nucleation rates tend to decrease with increasing cluster size and temperature. The solid-liquid interfacial free energy σsl of 42.4-52.3 mJ/m2 is close to the values predicted by Turnbull's relation and comparable to the experimental observation by Buckle and Ubbelohde. It is interesting to find that there is no cluster size effect on the critical nucleus size. Critical nucleus sizes inferred from classical nucleation theory are of 6.5-20.7 K+Br− ionic pairs in the temperature range of 400-600 K. The critical nucleus size at bulk MD freezing temperature obtained by extrapolation is about 45 K+Br− ionic pairs, which is comparable to the experimental value of NaCl. |
| |
Keywords: | A Inorganic compound B Crystal growth D Phase transitions |
本文献已被 ScienceDirect 等数据库收录! |
|