We present a new method to analyze molecular and Brownian dynamics simulations of activated processes based on the concept of mean first-passage times. The new method provides a simple and efficient strategy to evaluate reaction rates and it facilitates the localization of the transition state directly from the kinetics of the system without the need of thermodynamical considerations. It also provides a more rigorous value of the steady-state transition rate and gives valuable information about many important characteristics of the process. We illustrate the power of this new technique by its application to the study of nucleation in rare gases. (c) 2007 American Institute of Physics.
作者
我是这篇论文的作者
点击您的名字以认领此论文并将其添加到您的个人资料中。
推荐
暂无数据