Variable-Connectivity Monte Carlo Algorithms for the Atomistic Simulation of Long-Chain Polymer Systems

摘要: Recently, our ability to equilibrate atomistic models of synthetic polymers and biopolymers has been significantly enhanced through the development Monte Carlo schemes employing moves which modify connectivity atoms along chains. In this chapter, geometric “bridging” construction underlying these is explained statistical mechanical underpinnings algorithms sample various, appropriately designed, ensembles are discussed. Concerted rotation, directed internal bridging, end-bridging, scission-fusion, double intramolecular rebridging moves, their combination with parallel tempering developed in some detail.