HomeEducationGraduate and Undergraduate ProgramsResearch Experience for Undergraduates (REU)REU 2023 ProjectsStudying Crystal Growth Particle-by-Particle via Self-Assembly Simulations

Studying Crystal Growth Particle-by-Particle via Self-Assembly Simulations


Professor
: Julia Dshemuchadse

Project Description
: The spontaneous self-assembly of particles into crystal structures on the mesoscale offers a compelling route to create novel materials with greater structural complexity and control. Through the design of building blocks with simple rules that govern their interactions, synthesis experiments can access a variety of different crystal structures, but the process through which various crystal structures grow is not well understood. Existing theories of particle-by-particle attachment fail to generalize to structures with greater complexity—i.e., more than one type of local environment within the crystalline bulk. One way to probe the structure formation of complex structures is to successively assemble small clusters in simulation—how does the presence of each additional particle change the structure formed? In this project, the REU student will simulate the configurations of many-particle systems that form a variety of simple and complex structures using multi-well isotropic pair potentials. The REU student will use the open-source simulation toolkit HOOMD-blue to perform molecular dynamics simulations and analyze the assembled structures with open-source analysis code. The REU student will learn about modeling self-assembling systems, crystal structures, and data analysis via Python.

 

 

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