Diffusion in Lennard-Jones fluids using dual control volume grand canonical molecular dynamics simulation (DCV-GCMD)

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Abstract
A new approach to calculating diffusivities, both transport as well as equilibrium, is presented. The dual control volume grand canonical molecular dynamics (or DCV‐GCMD) method employs two local control volumes for chemical potential control via particle creation/destruction as in grand canonical Monte Carlo (GCMC) simulations. The control volumes are inserted in a standard NVT molecular dynamics simulation yielding a simulation with stochastic chemical potential control that may be thought of as a hybrid GCMC‐MD approach. The geometrical control of the chemical potential enables a steady state chemical potential gradient to be established in the system. By measuring the density profile and flux, Fick’s law is used to determine the diffusivity. An example calculation is presented for a simple Lennard‐Jones system.