Combined Molecular Algorithms for the Generation, Equilibration and Topological Analysis of Entangled Polymers: Methodology and Performance

摘要: We review the methodology, algorithmic implementation and performance characteristics of a hierarchical modeling scheme for generation, equilibration topological analysis polymer systems at various levels molecular description: from atomistic polyethylene samples to random packings freely-jointed chains tangent hard spheres uniform size. Our focuses on hitherto less discussed details both, Monte Carlo (MC) procedure system generation equilibration, postprocessing step, where we identify underlying structure simulated in form primitive paths. In order demonstrate our arguments, study how length packing density (volume fraction) affect MC built around chain-connectivity altering moves. parallel, quantify effect finite size, polydispersity, definition number entanglements (and related entanglement weight) results about path network. Along these lines approve main concepts which had been previously proposed literature.