Monte Carlo simulation of branched and crosslinked polymers

Abstract

Novel Monte Carlo simulation techniques are presented for efficient isobaric–isothermal simulations of branched chains and polymer networks with tri- and tetra-functional sites. Molecular rearrangements are performed by means of extended continuum configurational bias moves applied to single-path polymer portions. Volume fluctuations are performed via slab moves, which are extended in this work to effectively handle networks of arbitrary complexity. These methods are applied to determine the volumetric properties of linear and branched chains (with athermal and square-well interaction sites). Novel results are also presented for the compressibility of athermal and thermal polymer networks having a perfect, diamondlike connectivity.