Modeling mixture transport at the nanoscale: departure from existing paradigms.
We present a novel theory of mixture transport in nanopores, which represents wall effects via a species-specific friction coefficient determined by its low density diffusion coefficient. Onsager coefficients from the theory are in good agreement with those from molecular dynamics simulation, when the nonuniformity of the density distribution is included. It is found that the commonly used assumption of a uniform density in the momentum balance is in serious error, as is also the traditional use of a mixture center of mass based frame of reference.
Bhatia
Suresh K
SK
Division of Chemical Engineering, The University of Queensland, Brisbane, QLD, Australia. s.bhatia@eng.uq.edu.au
Nicholson
David
D
D003198:Computer Simulation; D006859:Hydrogen / Q000737:chemistry; D008697:Methane / Q000737:chemistry; D008956:Models, Chemical; D009010:Monte Carlo Method; D036103:Nanotechnology / Q000379:methods*
D006859:Hydrogen; D008697:Methane