Stochastic generator of chemical structure. 4. Building polymeric systems with specified properties
✍ Scribed by Jean-Loup Faulon
- Publisher
- John Wiley and Sons
- Year
- 2001
- Tongue
- English
- Weight
- 217 KB
- Volume
- 22
- Category
- Article
- ISSN
- 0192-8651
- DOI
- 10.1002/jcc.1030
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✦ Synopsis
Abstract
A novel computational technique to generate close‐to‐equilibrium crosslinked polymeric systems is proposed. Compared to the current state‐of‐the‐art equilibration methods, the new technique appears to be faster by several orders of magnitude. The main advantage of the technique is that one can circumvent the bottlenecks in configuration space that inhibit relaxation in molecular dynamics or Monte Carlo simulations. The problem of polymer equilibration described by continuous equations in molecular dynamics is reduced to a discrete representation where solutions are approximated by simple algorithms. In the current study, a series of coarse‐grained, united‐atom, and fully atomistic crosslinked networks has been generated. Network statistics and topology, X‐ray scattering intensities, and elastic properties are tested vs. experimental results and similar models generated using molecular dynamics and Monte Carlo simulations. The results demonstrate the efficiency of this new method for generating large realistic polymeric systems up to 1.4 M atoms. © 2001 John Wiley & Sons, Inc. J Comput Chem 22: 580–590, 2001