[1]王国勋,朱小蕾,邵景玲,等.氯化钾团簇的成核和重结晶的分子动力学模拟[J].南京师大学报(自然科学版),2009,32(02):73-77.
　Wang Guoxun,Zhu Xiaolei,Shao Jingling,et al.Molecular Dynamics Simulation of Nucleation and Recrystalization of KCl Clusters[J].Journal of Nanjing Normal University(Natural Science Edition),2009,32(02):73-77.
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氯化钾团簇的成核和重结晶的分子动力学模拟()
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《南京师大学报（自然科学版）》[ISSN:1001-4616/CN:32-1239/N]

卷:
第32卷
期数:
2009年02期
页码:
73-77
栏目:
化学
出版日期:
2009-06-30

文章信息/Info

Title:
Molecular Dynamics Simulation of Nucleation and Recrystalization of KCl Clusters
作者:
王国勋;朱小蕾;邵景玲;杨操;
南京工业大学化学化工学院, 材料化学工程国家重点实验室, 江苏南京210009
Author(s):
Wang Guoxun; Zhu Xiaolei; Shao Jingling; Yang Cao
State Key Laboratory of Materials-Oriented Chemical Engineering,College of Chemistry and Chemical Engineering,Nanjing University of Technology,Nanjing 210009,China
关键词:
氯化钾;  团簇;  分子动力学;  成核;  重结晶
Keywords:
po tass ium ch lo ride;  cluster;  m o lecular dynam ics;  nucleation;  rec rysta lliza tion
分类号:
O614.13
摘要:
利用Born-Mayer-Huggins势函数对(KCl)256、(KCl)500和(KCl)864团簇的成核和重结晶进行了分子动力学(MD)模拟.根据MD模拟结果和经典成核理论估算和讨论了KCl团簇的熔化温度、熔化焓、平均离子扩散系数、成核速率、固液界面自由能和临界核大小.另一方面,在MD模拟中,观察到了(KCl)864的热退火过程中的固态重结晶,并获得了250~400 K温度范围内(KCl)864团簇重结晶的成核速率.
Abstract:
Mo lecu la r dynam ics (MD) sim ulations are carried ou t on the nuc leation and recrysta llization o f ( KCl) 256, ( KC l) 500, and ( KC l) 864 c luste rs w ith Born-M ayer-H ugg ins interaction potentia.l Them e lting temperatures, hea ts o f fus ion, averag e ionic diffusion coeffic ients, nucleation rates, so lid- liquid inte rfacia l free energ ies, and cr itica l nuc leus s-i zes are estim ated and d iscussed based on the resu lts ofMD s imu la tions and c lassica l nuc lea tion theory. On the o ther hand, so lid state recry sta llization from tw in crysta l ( KC l) 864 c luste r is obse rved during the therma l annealing process in MD simu la tions. The nucleation rates o f recry sta llization of ( KC l) 864 are der ived w ith in 250- 400 K.

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备注/Memo

备注/Memo:
基金项目: 江苏省科技厅自然科学基金( BK2008372 )、国家自然科学基金( 20706029, 20876073 )资助项目.
通讯联系人: 朱小蕾, 博士, 教授, 研究方向: 分子模拟. E-m ail:xlzhu@ n ju t. edu. cn
更新日期/Last Update: 2013-04-23