960化工网
Activated pathways for the directed insertion of patterned nanoparticles into polymer membranes
Christina L. Ting,Amalie L. Frischknecht
Soft Matter Pub Date : 08/30/2013 00:00:00 , DOI:10.1039/C3SM51734A
Abstract

We combine the string method with self-consistent field theory to compute the most probable transition pathway, i.e. the minimum free energy path, for the insertion of Janus and protein-like nanoparticles into a polymer membrane bilayer. The method makes no assumptions in the reaction coordinate and overcomes the long timescales challenge associated with simulating rare events. Our study suggests that one approach to building functional polymernanoparticle composite membranes with oriented nanoparticles is through electrostatic interactions. In particular, hydrophobic Janus nanoparticles with an asymmetric charge distribution can be made to directionally insert into charged membranes. This process is kinetically driven, and involves overcoming a thermally surmountable activation barrier, which requires favorable interactions between the nanoparticle and the hydrophilic block of the membrane. In contrast, the insertion of protein-like nanoparticles with alternating hydrophilic–hydrophobic–hydrophilic domains into polymer membranes does not occur as a thermally activated event.

Graphical abstract: Activated pathways for the directed insertion of patterned nanoparticles into polymer membranes
平台客服
平台客服
平台在线客服