HomeEducationGraduate and Undergraduate ProgramsResearch Experience for Undergraduates (REU)REU 2022 ProjectsStability and Flexibility of Self-Assembled Crystal Structures

Stability and Flexibility of Self-Assembled Crystal Structures

: Julia Dshemuchadse

Project Description
: The spontaneous self-assembly of particles into crystal structures on the mesoscale offers a compelling route to create new metamaterials with advanced properties in the realm of soft matter, in particular due to the high degree of tunability of particle interactions. In computation, we can model the interactions between particles using isotropic pair potentials and investigate their self-assembly with molecular-dynamics simulations. Advances in high-performance computing have enabled the exploration of large phase spaces by systematically varying the free parameters controlling the exact interaction potentials between particles. As a result, a number of new crystal structures have been observed, in addition to many known structure types with atomic-scale equivalents. However, the specificity of the functional form of the interaction potential, as well as the impact of individual features and the pair potential’s complexity are yet to be studied in more detail, so as to approach a model for particles that are synthesizable in experiments and that can serve as design targets for soft-condensed materials in the future. The REU student will use the open-source simulation toolkit HOOMD-blue to probe the stability of new crystal structures by systematically tuning the features of the pair potentials with which they interact. The student will learn to use Python scripts to run GPU-optimized software on our compute cluster, and to analyze the assembled structures with open-source and customized analysis code. The REU student will interact with graduate and undergraduate students in the group and will learn about molecular modeling, as well as structure analysis, crystal structure identification, and visualization.



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