Advanced multicanonical Monte Carlo methods for efficient simulations of nucleation processes of polymers

摘要

The investigation of freezing transitions of single polymers iscomputationally demanding, since surface effects dominate the nucleationprocess. In recent studies we have systematically shown that the freezingproperties of flexible, elastic polymers depend on the precise chain length.Performing multicanonical Monte Carlo simulations, we faced severalcomputational challenges in connection with liquid-solid and solid-solidtransitions. For this reason, we developed novel methods and update strategiesto overcome the arising problems. We introduce novel Monte Carlo moves and twoextensions to the multicanonical method.