Nanofiltration and molecularly imprinted membranes: A theoretical study based on quantum mechanics approach

摘要

Impurity removal as well as the recovery of molecules with low molecular weight and high value is a challenge of considerable interest. NanoFiltration (NF) and molecularly imprinted membranes (MIMs) can definitely be a reliable solution for this issue. Molecularly imprinted membranes can be considered as an intelligent improvement of the classical NF membranes. Progresses have been achieved in the field of removal or recovery of molecules with low molecular weight in relation to the material choice used for membrane preparation (material design). However, from a theoretical point of view, up to date, there is not a wide literature concerning the knowledge, at quantum level, on MIMs key properties. In order to begin to remedy this gap, in this contribution, some sub-nano properties such as binding energies and effective molecular sizes have been accurately calculated using a quantum mechanics