Potential of Carboxybetaine Polymer-Coated Siliceous Membranes in Desalination Processes: A Molecular Dynamics Simulation Study

抄録

Inorganic membranes such as zeolites have great potential for seawater desalination. However, membrane fouling, which can be induced by the adsorption of organic molecules and biomolecules, could be a significant issue for such membranes, as is the case for polymeric composite membranes. In this study, whether membrane fouling could be a serious problem in the application of siliceous membranes to desalination was investigated by free energy calculations using molecular dynamics simulations. The simulations showed that organic substances strongly adsorb onto pure siliceous surfaces, which definitely causes membrane fouling, whereas they can be more easily separated from the antifouling carboxybetaine surface. These results suggest the potential of ultralow carboxybetaine coatings on siliceous membranes in suppressing membrane fouling. A theoretical screening of optimal coating polymers on membranes is possible by applying this approach to varied polyzwitterions.