A method is presented that allows to combine the effective potential between two nano crystals, the potential of mean force (PMF), as obtained from all-atomistic Molecular Dynamics simulations with perturbation theory. In this way, a functional dependence of the PMF on temperature is derived, that enables the prediction of the PMF in a wide temperature range. We applied the method for systems of capped gold nano crystals of different size. They show very good agreement with data from atomistic simulations.
Cite
@article{arxiv.1403.5950,
title = {Effective potentials between gold nano crystals -- functional dependence on the temperature},
author = {G. Bauer and A. Lange and N. Gribova and C. Holm and J. Groß},
journal= {arXiv preprint arXiv:1403.5950},
year = {2015}
}