【原著】水中におけるシリカナノ粒子の高分子膜表面への 付着挙動の分子シミュレーション

抄録

Molecular dynamics (MD) simulation was used to evaluate the effect of the interaction between polymer membrane and a silica nanoparticle (SNP), and the influence of polymer membrane surface properties on adsorbing behavior of SNP. In MD simulation, the adsorption behavior of SNP was observed when polyethylene (PE) and polyvinyl alcohol (PVA) were used for the membrane models, though the SNP was not adsorbed when PE–PVA hybrid model was employed. In order to consider the differences in the behavior of SNP in each membrane model, the diffusion coefficient of water molecules at the vicinity of membrane surface and the interaction energy between SNP and membrane were calculated. It was found that the adsorption mechanisms were different in each membrane model. Furthermore, experimental verification of the results obtained from the MD simulation was also conducted, and it was suggested that the PE film has SNP adsorption performance. However, PVA film didn’t show the adsorption performance because dissolution of the PVA film inhibited the adsorption of SNP. It was suggested that MD simulation offers the method to evaluate the molecular scale interaction and can greatly contribute to accelerating new membrane development.