Modeling crystal growth from solution with molecular dynamics simulations: approaches to transition rate constants.
Modeling crystal growth from solution with molecular dynamics simulations: approaches to transition rate constants.
复制标题
通过分子动力学模拟对溶液中的晶体生长进行建模：转变速率常数的方法。
DOI：
10.1063/1.3677371
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发表时间：
2012
期刊：
影响因子：
--
通讯作者：
H. Briesen
中科院分区：
文献类型：
--
作者：
A. Reilly;H. Briesen
研究了用分子动力学(MD)模拟技术定量研究晶体从溶液中生长以及求取转变速率常数的可行性。用分子动力学模拟方法研究了Lennard-Jones粒子溶液与由溶质粒子组成的面心立方晶格(100)面之间的界面动力学，结果表明，分子动力学在很大的过饱和度和温度范围内都能跟踪生长行为。利用过渡态理论和最近邻近似，从不同温度下的平衡分子动力学模拟中提取了生长和溶解速率常数。速率随温度的变化符合过渡态理论的预期行为。
The feasibility of using the molecular dynamics (MD) simulation technique to study crystal growth from solution quantitatively, as well as to obtain transition rate constants, has been studied. The dynamics of an interface between a solution of Lennard-Jones particles and the (100) face of an fcc lattice comprised of solute particles have been studied using MD simulations, showing that MD is, in principle, capable of following growth behavior over large supersaturation and temperature ranges. Using transition state theory, and a nearest-neighbor approximation growth and dissolution rate constants have been extracted from equilibrium MD simulations at a variety of temperatures. The temperature dependence of the rates agrees well with the expected transition state theory behavior.