|Table of Contents|

Molecular Dynamics Simulation of Nucleation and Recrystalization of KCl Clusters(PDF)

《南京师大学报（自然科学版）》[ISSN:1001-4616/CN:32-1239/N]

Issue:
2009年02期
Page:
73-77
Research Field:
化学
Publishing date:

Info

Title:
Molecular Dynamics Simulation of Nucleation and Recrystalization of KCl Clusters
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
Keywords:
po tass ium ch lo ride;  cluster;  m o lecular dynam ics;  nucleation;  rec rysta lliza tion
PACS:
O614.13
DOI:
-
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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Last Update: 2013-04-23