We present a new method to back-trace a lot of valuable information from molecular dynamics (MD) simulations of nucleation and activated processes in general. In particular, it is possible to reconstruct the free energy profile and the actual rate of attachment of molecules to a cluster of a given size from the pure kinetics of the process. We illustrate these ideas by their application to a real MD simulation of nucleation in a Lennard–Jones vapor. We then analyze the results of the simulations using this technique and compare them to the predictions of the classical nucleation theory.
Keywords Molecular dynamics simulations, homogenous nucleation, mean first passagetimes
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Wedekind, J., Reguera, D. (2007). Kinetic Reconstruction of the Nucleation Free Energy Landscape. In: O'Dowd, C.D., Wagner, P.E. (eds) Nucleation and Atmospheric Aerosols. Springer, Dordrecht. https://doi.org/10.1007/978-1-4020-6475-3_21
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DOI: https://doi.org/10.1007/978-1-4020-6475-3_21
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