A method was developed via which essentially non-equilibrium transport properties could be evaluated from equilibrium molecular dynamics simulations. Results for the transport diffusion of argon in the unidirectional pores of AlPO4-5 validated the method.

Transport Diffusion of Argon in AlPO4-5 from Equilibrium Molecular Dynamics Simulations. Hoogenboom, J.P., Tepper, H.L., Van Der Vegt, N.F.A., Briels, W.J.: Journal of Chemical Physics, 2000, 113[16], 6875-81