Block-Copolymer-Escape-Dynamics-Simulation

We used a bead-spring model to represent the block copolymer and compute the interactions of this polymer with its surrounding by external fields (that have been calculated by self-consistent field theory) with a specific Hamiltonian. First we defined a reaction coordinate that quantifies the degree to which the transfer of the block copolymer out of the micelle core is completed. Using Monte-Carlo simulation in conjunction with umbrella sampling, we obtained the free-energy profile of observing the system at a given reaction coordinate. This provided an estimate for the location and height of the free-energy barrier. Then we studied the dynamics of escape from the micelle core by forward-flux sampling and accurately obtained the escape rate.