Computational Design of a Functionalized Substrate for Capturing Nanoparticles with Specific Size and Shape.

The efficient capture of nanoscopic particulates plays a key role in many scientific fields like filtration and fabrication of nanocomposites as well as biosensors. In this work, we design two types of nanosubstrates to capture the nanoparticle with specific property by using Brownian dynamics simulations. It is found that the substrate coated with copolymers (composed of nonspecific block and specific block) can be used to capture the nanoparticle with different sizes but its capture efficiency of nanoparticles with different shapes is very low. To overcome such problem, the other substrate containing shaped holes is also designed. By conducting a serial of control simulations, we find that the nonspecific polymers at the bottom and on the rim of the hole have great impact on the sensitive capture. The present study may provide some physical insights into the experimental design of nanodevices in real applications.