(729e) Large-Scale Nonequilibrium Molecular Simulations of Self-Assembly and Transport Processes

Due to the explosion of computational resources and co-designed efficient software packages in the last decade, molecular simulation has become a valuable tool for interrogating structure and dynamics with microscopic resolution and to rapidly explore parametric design spaces. However, the simulation of many important nonequilibrium assembly and transport processes at the mesoscale often still poses a formidable challenge. In this talk, I will focus on barriers to the application of nonequilibrium molecular simulations using evaporation-induced colloidal crystallization as a case study. I will highlight key challenges that were encountered and overcome: (1) needing to rethink standard simulation algorithms, (2) understanding and developing appropriate coarse-grained models, and (3) analyzing nonequilibrium self-assembly processes from limited simulation data. This case study demonstrates that although tangible progress has been made toward applying molecular simulations to model nonequilibrium problems, significant technical and conceptual advances are still required in future to make them routine. Toward this end, we have released all of our modeling tools as freely available open-source software.