Simulation study on the formation of vesicle and influence of solvent

The spontaneous vesicle formation of amphiphiles A(1)B(3)s in solution has been studied using a lattice dynamic Monte Carlo simulation. The amphiphilic property of A(1)B(3) chain is represented by the attraction between B-B beads. Two pathways of vesicle formation are observed for different strengths of repulsive interaction between B bead and solvent. In the first pathway, a bilayer disk is aggregated in a randomly dispersed system. It then bends and encapsulates solvents, and finally closes up to form a vesicle. In the second pathway, spherical aggregates are quickly assembled and grow through the coalescence of aggregates or the evaporation-condensation-like process. Then a vesicle is formed when A beads and solvents enter into the center of the aggregate.