Chair for Process Systems Engineering, Technische Universität, München D-85350, Germany.
J Chem Phys. 2012 Jan 21;136(3):034704. doi: 10.1063/1.3677371.
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.
已经研究了使用分子动力学（MD）模拟技术定量研究溶液中晶体生长以及获得过渡速率常数的可行性。使用 MD 模拟研究了由溶质粒子组成的 fcc 晶格（100）面与 Lennard-Jones 粒子溶液之间的界面动力学，表明 MD 原则上能够在较大的过饱和度和温度范围内跟踪生长行为。使用过渡态理论，并从各种温度的平衡 MD 模拟中提取了最近邻近似生长和解吸速率常数。速率的温度依赖性与预期的过渡态理论行为非常吻合。
