On the calculation of potential of mean force between atomistic nanoparticles

We study the potential of mean force (PMF) between atomistic silica and gold nanoparticles in the vacuum by using molecular dynamics simulations. Such an investigation is devised in order to fully characterize the effective interactions between atomistic nanoparticles, a crucial step to describe the PMF in high-density coarse-grained polymer nanocomposites. In our study, we first investigate the behavior of silica nanoparticles, considering cases corresponding to different particle sizes and assessing results against an analytic theory developed by Hamaker for a system of Lennard-Jones interacting particles [H. C. Hamaker, Physica A, 1937, 4, 1058]. Once validated the procedure, we calculat…