1 research outputs found
Equilibration of Long Chain Polymer Melts in Computer Simulations
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-pivot 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.Comment: 12 pages, 9 figure