Given a pattern, how do we choose the building blocks that will self-assemble the pattern? This is a difficult question because of the gigantic parameter space we have to choose from when selecting candidates for self-assembly: what shapes do we make the building blocks? Should we functionalize them with polymer tethers? What salt concentration will give the right depletion interaction between particles?

To help simplify this problem we are developing new methods for enumerating the assembly pathways for building blocks and using these methods to study how the shapes and interactions between building blocks influence their ability to self assemble. This strategy, bottom-up building block assembly (BUBBA) can be used to quickly identify candidates for robust self assembly and the experimental conditions (e.g. temperatures, concentrations) needed to facilitate successful self-assembly. This exciting research area employs a mix of high performance computing, algorithm development, and statistical mechanics to assist experimentalists in engineering assembly pathways for next generation devices and novel materials.

E. Jankowski and S.C. Glotzer, A comparison of new methods for generating energy-minimizing configurations of patchy particles, Journal of Chemical Physics 131, 104104 (2009).