Simulation of dense amorphous polymers by generating representative atomistic models

摘要

A method for generating atomistic model of dense amorphous polymers is presented. The generated models can be used as startinfg structures of Monte Carlo and molecular dynamics simulations, but also are suitable for the direct evaluation physical properties. The method is organized in a two-step procedure. First, structures are generated using an algorithm that minimizes the torsional strain. After this, an iterative algorithm is applied to relax the nonboding interactionis. In order to check the performance of the method we examined structure-dependent properties for three polymeric systems: polyethylene (rho = 0.85 g/cm~3), poly(L,D-lactic) acid (rho = 1.25 g/cm~3), and polyglycolic acid (rho = 1.50 g/cm~3). The method successfully generated representative packings for such dense systems using minimum computational resources.