Preparation of Entangled Polymer Melts of Various Architecture for Coarse-Grained Models

摘要

Most of the practically useful polymers have molecular weight range from 20,000 to 200,000. Mechanical properties of these polymers are dominated by topological constraints or entanglements. Direct brute-force equilibration of well-entangled polymers is still unattainable because of slow reptation dynamics. In this technical report, we have introduced a new fast protocol to prepare well-equilibrated entangled polymeric systems of various compositions and architectures. Our algorithm is simple to implement and it is general for any coarse-grained polymer model. The present preparation method exploits two programs: gel and Large-scale Atomic/Molecular Massively Parallel Simulator (LAMMPS). This report presents a theory overview and a manual how to use the method.