화학공학소재연구정보센터
Journal of Physical Chemistry B, Vol.112, No.35, 11060-11063, 2008
Kinetic reconstruction of the free-energy landscape
We present a new general method to trace back a lot of valuable information from direct simulations and experiments of activated processes. In particular, it allows the reconstruction of the free-energy landscape for an arbitrary reaction coordinate directly from the out-of-equilibrium dynamics of the process. We demonstrate the power of this concept by its application to a molecular dynamics simulation of nucleation of a Lennard-Jones vapor. The same method can be also applied to Brownian dynamics and stochastic simulations.