Computer simulation of zwitterionic polymer brush grafted silica nanoparticles to modify polyvinylidene fluoride membrane.

Dissipative particle dynamics (DPD) simulations was adopted to investigate the modification of polyvinylidene fluoride (PVDF) membrane by adding zwitterionic polymer brush poly(sulfobetaine methacrylate)- tetraethyl orthosilicate (PSBMA-TEOS) grafted silicon nanoparticles (SNPs) to the casting solution. The effects of polymer concentration and grafting architecture (PSBMA length and SNPs grafting ratio) on membrane morphology are discussed. When the polymer concentration reaches 40%, part of the SNPs is embedded in the membrane; the optimal polymer concentration is around 25-30%. In the SNPs system with the grafting ratio of 1, some SNPs are eluted into solution during phase separation. Compared with different grafting architectures, M8-5, M10-5 and M12-5 system (Mx-y, where x represents the length of the zwitterionic polymer brush and y represents the grafting ratio of the silica nanoparticles) exhibited stable membrane morphologies. This work can provide guidance for the design and modification of organic-inorganic composite membrane and help understand the distribution of modified materials on the membrane surface.