Modeling Oriented Polymer Systems Using Semigrand Canonical Ensemble Monte Carlo (SGMC) Methods

摘要

The ability of polymers to exhibit anisotropic behaviors is exploited by a number of methods including drawing and spinning of fibers. Polymers thus processed can exhibit a Young's modulus in the extensional direction many times that of the isotropic polymer. We endeavor to simulate those systems to understand how the processing and the final properties depend on the atomic level structure of the polymer. In this paper, the methodology is explained, and then the application is made to real polymer data using bulk and single chain simulations.