2003/06/02 by Rolf Auhl, Ralf Everaers, Gary S. Grest +2 · 569 citations
Chemical Engineering · Engineering · Materials Science · Physics and Astronomy · #Chain (unit) #Chemical engineering #Composite material #Engineering #Material Dynamics and Properties #Materials science #Physics #Polymer #Polymer Foaming and Composites #Polymer science #Rheology and Fluid Dynamics Studies #cond-mat.soft
paper · pdf · doi:10.1063/1.1628670
published in The Journal of Chemical Physics 119(24), 12718-12728 (American Institute of Physics) · 12 pages, 9 figures
arxiv created 2003/06/02 · openalex publication_date 2003/12/22 · arxiv updated 2009/11/30 · openalex created_date 2025/10/10 · openalex updated_date 2026/08/05
Several methods for preparing well equilibrated melts of long chains polymers are studied. We show that the standard method in which one starts with an ensemble of chains with the correct end-to-end distance arranged randomly in the simulation cell and introduces the excluded volume rapidly, leads to deformation on short length scales. This deformation is strongest for long chains and relaxes only after the chains have moved their own size. Two methods are shown to overcome this local deformation of the chains. One method is to first pre-pack the Gaussian chains, which reduces the density fluctuations in the system, followed by a gradual introduction of the excluded volume. The second method is a double-bridging algorithm in which new bonds are formed across a pair of chains, creating two new chains each substantially different from the original. We demonstrate the effectiveness of these methods for a linear bead spring polymer model with both zero and nonzero bending stiffness, however the methods are applicable to more complex architectures such as branched and star polymer.