Abstract
A practical correction formula relating the self-diffusion coefficient of dense liquids from molecular dynamics (MD) simulations with periodic boundary conditions to the self-diffusion coefficient in the thermodynamic limit is discussed. This formula applies to pure dense fluids and has a very simple form D = D0(1 - γN-1/3), where D0 is the self-diffusion coefficient in the thermodynamic limit and N is the number of particles in the simulation. The numerical factor γ is dependent on the geometry of the simulation cell. Remarkably, γ ≃ 1.0 is the most popular cubic geometry. The success of this formula is supported by results from MD simulations, including very recent simulations with a "magic" simulation geometry.
Talk to us
Join us for a 30 min session where you can share your feedback and ask us any queries you have