表面官能基を有するナノ粒子の自己集合に関する分子シミュレーション

抄録

We have performed coarse-grained molecular simulation simulations to investigate self-assembly processes and structures of functionalized nanoparticles confined in a nanoslit. The functionalized nanoparticle is decorated with some attractive areas. On the basis of the observed temperature- and concentration-dependent morphologies, we derive semiquantitative phase diagrams of the temperature. Five distinct designs of the nanoparticles are considered. We find that various self-assembled structures depending on the number of functionalized groups. The self-assembly behavior of the functionalized nanoparticles can be qualitatively predicted when the number of groups is known. Our simulation offers a theoretical guide to control morphologies of the self-assembled nanoparticles, a novel system that may find applications in nanofluidic devices or for nanopatterning.