2021 Annual Meeting
(525g) Parallel Bias Method for Free Energy Study of Colloidal Clusters
Author
Controlling the assembly of colloidal particles into specific structures hasbeen a long-term goal of the soft materials community. Much can be learnedabout the process of self-assembly by examining the early-stage assembly of par-ticles into clusters. Free energy calculations help to determine how one mighttarget specific clusters relative to other isomers. Such computational studiesbenefit from sampling along with a variety of collective variables (CV) within agiven system, though increasing complexity limits the extent of sampling whichcan be achieved. Here, we explore the parallel bias metadynamics technique asan alternative to high-dimensional sampling to extract free energy landscapesand stability criteria for small colloidal clusters with multiple metastable states.We anticipate this strategy to be extensible to free energy calculations in com-plex self-assembling systems, particularly when coupled with emerging data-driven CV discovery and sampling methods.
