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Simulate the diffusion of hydrated ions by nanofiltration membrane process with random walk

We propose a new diffusion model describing the diffusion behaviours of hydrated ions in the process of nanofiltration (NF) based on the random walk (RW) theory when the NF membrane is uncharged or low charged. In this model, the hydration of ions and their deformation capacity are considered. The structure of the membrane is idealised into a lozenge shape and the diameter of membrane pore is defined as gapsize. A computer program named RW system in chemistry is developed to simulate based on this model. Six familiar ions Li+, Na+, Mg2+, Al3+, K+ and Ca2+ are investigated. Their characteristics are calculated by Gaussian 03, Pople, Inc., Wallingford, CT. The diffusivities of hydrated ions are calculated and discussed. The results show that the hydration of ions cannot be ignored in NF process when the membrane pore size is near the dimensions of the hydrated ions.