Acceleration of Kinetic Monte Carlo Method for the Simulation of Free Radical Copolymerization through Scaling

摘要: Kinetic Monte Carlo (KMC) has become a well-established technique for simulating the kinetics of free radical polymerization, both to generate polymer molecular weight distributions and, more recently, track explicit monomer sequence in every chain. However, KMC simulations require minimal number molecules order accurately describe conversion and macromolecular quantities, which can render them computationally prohibitive. In this work, we propose novel approach accelerating through scaling relationships that allow simulated be reduced. Using concept an expression derived copolymerization, factor is used scale reaction rate constants results acceleration by ∼100. Furthermore, demonstrate limits approach, revealing absolute lower bound simula...