Self-assembly of elastic nanoscale building blocks

Achieving control of the self-assembly of elastic nanoscale building blocks is crucial for the fabrication of adaptive soft materials. Most computational studies focus on rigid building blocks that do not exhibit any shape adaptation during self-assembly. We explore the self-assembly behavior of elastic building blocks, taking inspiration from icosahedral viral capsids that self-assemble from a dispersed configuration of protein units known as capsomers. Coarse-grained models of elastic viral capsomers are developed by incorporating their bending and stretching energies. The self-assembly of these elastic capsomers is explored using Langevin dynamics simulations, which reveal the steady-state assembly diagram as well as the growth kinetics of the assembled structures. Assembly behavior ranges from non-assembly to ordered capsids to malformed structures, and is linked to the competition between entropic, electrostatic, and elastic interactions. The link between shape adaptation of the blocks and error correction during the assembly process is probed. The implications of using block elasticity as a control to steer the self-assembly process across different soft-matter-based nanocontainer systems is discussed.