Sampling mobility profiles of confined fluids with equilibrium molecular dynamics simulations
Etienne Mangaud,
Benjamin Rotenberg
Abstract:We show how to evaluate mobility profiles, characterizing the transport of confined fluids under a perturbation, from equilibrium molecular simulations. The correlation functions derived with the Green-Kubo formalism are difficult to sample accurately and we consider two complementary strategies: improving the spatial sampling thanks to a new estimator of the local fluxes involving the forces acting on the particles in addition to their positions and velocities, and improving temporal sampling thanks to the Ei… Show more
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