(585i) Using Reactive Dissipative Particle Dynamics to Understand Local Shape Manipulation of Polymer Vesicles

Morphogenesis is a biological process that describes the behavior of organisms taking forms and changing shapes. Due to the complex regulatory factors and numerous information exchange route, there is not a thoroughly established explanation of its mechanism. Thus we are interested in understanding the morphological change through a minimal model of synthetic system, such as a diblock copolymer vesicle. Accordingly, we developed a reaction-diffusion model that combines Dissipative Particle Dynamics (DPD) and the Split Reactive Brownian Dynamics algorithm (SRBD), which has the capability of modeling the dynamics of polymer solution as they undergo chemical reactions. We explored two possible approaches to induce local deformation, including enzymatically-produced stimuli and external stimuli microinjection. The results suggest that localized swelling can be induced by either a solvent stimulus that mixed with the solvophobic blocks, or by a reactant stimulus that alters the solvophobicity of the block polymer. The latter technique results in a more persistent local deformation due to the longer diffusion time scale of bonded chains relative to non-bonded particles. Additionally, our method expands the capability of simulating the non-equilibrium behavior of polymer solutions on mesoscopic scales to include stochastic chemical kinetics.