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  Equilibration of long chain polymer melts in computer simulations

Auhl, R., Everaers, R., Grest, G. S., Kremer, K., & Plimpton, S. J. (2003). Equilibration of long chain polymer melts in computer simulations. Journal of Chemical Physics, 119(24), 12718-12728.

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Auhl, R., Author
Everaers, R.1, Author           
Grest, G. S.1, Author           
Kremer, Kurt1, Author           
Plimpton, S. J., Author
Affiliations:
1MPI for Polymer Research, Max Planck Society, ou_1309545              

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 Abstract: 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. © 2003 American Institute of Physics.

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Language(s): eng - English
 Dates: 2003
 Publication Status: Issued
 Pages: -
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 Rev. Type: -
 Identifiers: eDoc: 60545
Other: P-03-98
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Title: Journal of Chemical Physics
  Alternative Title : J. Chem. Phys.
Source Genre: Journal
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Pages: - Volume / Issue: 119 (24) Sequence Number: - Start / End Page: 12718 - 12728 Identifier: -