Soft matter self-assembly simulations

Self-assembly clip

Simple “toy” model systems exhibit a striking resemblance with complex behaviors in materials, such as crystallization. We perform computational experiments on the building-block scale of various materials, using the open-source general purpose toolkit HOOMD-blue. We are on the hunt for mechanisms that drive the formation of complex and exotic ordering phenomena, as well as universal behavior that can help us understand materials in a bottom-up approach.

“A model is a lie that helps you see the truth.”
– Howard Skipper (quoted in The Emperor of All Maladies, by Siddhartha Mukherjee)


Complex crystal structures

Complex structures occur in all kinds of condensed matter systems: hard or soft. While the specific building blocks, length scales, and properties vary, the rules of crystallography apply across different materials classes, providing us a toolbox to work with, as well as innumerable riddles to solve. We are investigating complex crystal structures and are working on gaining insights about their stability and formation.

→ J. Dshemuchadse, “Soft matter crystallography—complex, diverse, and new crystal structures in condensed materials on the mesoscale” (2022), Journal of Applied Physics 131 (2), 020901.
37 crystal structure types that have been observed to self-assemble in soft matter systems.

Intermetallic compounds

Crystal structures composed solely of metallic elements feature a large variety of geometries and, while we already know about more than 2,000 different structure types, new structures are being discovered to this day. Intermetallics can serve as model systems for the wealth of different crystal symmetries and structural motifs that we hope to find in all kinds of materials. We use the in-depth knowledge that is available on intermetallics as the basis and inspiration of our exploits in materials geometry more generally.