Equilibration of long chain polymer melts in computer simulations

By R. Auhl, Ralf Everaers, Gary S. Grest, Kurt Kremer, S. Plimpton. 2003

502 citations recorded by the source corpus.

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.

Subfields: Fluid Flow and Transfer Processes, Materials Chemistry, Polymers and Plastics

View Paper: https://www.semanticscholar.org/paper/2c122909a6748404d359939a7022a12aa886404b

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In Fluid Flow and Transfer Processes

In Materials Chemistry

In Polymers and Plastics

Ralf Everaers

Citations in the corpus

Structure and Dynamics of Interphase Chromosomes (2008, background): “Since the Kuhn’s length of the 30-nm fiber is lK = 300 nm = 10s [16,20], the stiffness constant bkh is taken = 5 [42].”
Multiscale simulation of soft matter: from scale bridging to adaptive resolution. (2008, methodology): “’s (26) procedure, which has been applied to a number of different CG models and has been shown to be robust and efficient.”