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Computer program for simulation of mass transport in nanofiltration membranes
Authors:  tor Geraldes,Ana Maria Brites Alves
Affiliation:Technical University of Lisbon, Instituto Superior Técnico, Department of Chemical and Biological Engineering, Av. Rovisco Pais 1, 1049-001 Lisbon, Portugal
Abstract:
A computer program, NanoFiltran, was developed to simulate the mass transport of multi-ionic aqueous solutions in charged nanofiltration (NF) membranes, based on the Donnan steric partitioning pore and dielectric exclusion (DSPM&DE) model, with incorporation of the non-ideality of electrolyte solutions and concentration polarization effects in the membrane/feed-solution interface. With this computer program, the extended Nernst–Planck (ENP) equations are discretized inside the membrane, using the finite-difference scheme. The discretized ENP equations together with the other model equations are linearized in order to obtain a system of equations that are solved simultaneously. The linearized system of equations is based on an initial guess for the electrical potential and ions concentrations profiles, which are updated iteratively. A robust method of under-relaxation of the electrical potential and ions concentrations ensures that the convergence is achieved even for NF systems that exhibit a very stiff numerical behaviour.
Keywords:Nanofiltration   Computer modeling   Concentration polarization   Hindered transport   Dielectric exclusion
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