Understanding Colloidal Crystallization Through Simulation—Design and Assembly of Anisotropic Particles

Crystallization is a universal phenomenon. Despite its importance in wide-ranging technologies and natural processes, there is no single theoretical framework that accurately describes diverse crystallization phenomena. Colloidal crystallization is particularly rich, as the building blocks and the interactions between them span many length scales. The diversity in the shape and rigidity of colloidal buildings blocks further expands this design space and makes its exploration a daunting task. So, given the many potential transformative applications of self-assembled materials combined with their enormous design space, how do we make progress toward understanding self-assembly mechanisms? Researchers have used particle-based simulations to gain insight into such processes, and given the ever-increasing compute power available, simulations will play an increasingly important role in guiding the development of new self-assembled materials. In this talk, we present our recent work on the development and simulation of particle-based models. In particular, we highlight the role and importance of anisotropy in both particle shape and interparticle interaction potentials (i.e., patchy particles). Through minimal models of several specific systems, we show how these two factors can be used to control the structure of particle assemblies. Our work demonstrates the utility of modeling for understanding assembly processes and designing new self-assembled materials.