Assembly Behaviors Design with Magnetic Handshake Materials

Inspired by nature’s ability of assembling intricate materials, we recently developed an assembly platform that can create specific binding by encoding magnetic dipole patterns into panel-like building blocks. With this platform, which we term magnetic handshake materials, we are able to achieve controlled polymerization, complementary binding strands and 3D folding from 2D nets. However, in order to perform more systematic materials design that can match nature’s ability, we need to develop design protocols to more efficiently search through the parameter space. Here, I will demonstrate how to use computational methods to systematically probe the design space. With the help of molecular dynamics and inverse design techniques, I will show that we can predict self-assembly behaviors of arbitrary panels based on their local interaction and optimize for specific structures.