New method to analyze simulations of activated processes

Wedekind, Jan; Strey, Reinhard; Reguera, David
April 2007
Journal of Chemical Physics;4/7/2007, Vol. 126 Issue 13, p134103
Academic Journal
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.


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