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Topological Analysis of Linear Polymer Melts: A Statistical Approach
Open accessAbstract
We introduce an algorithm for the reduction of a computer generated atomistic polymer sample to an entanglement network of primitive paths. These networks are structural representations of the topology underlying a polymer melt. By examining network ensembles of polyethylene and cis -1,4-polybutadiene melts, we provide topological measures and statistical properties of primitive paths. We present the radial distribution function of entanglements and the distribution of the number of monomers between entanglements. A renewal point process that generates entanglement events along the monomer sequence of a chain is found to describe the statistics of detected topological constraints. We discuss chain thickness effects on topological measures and provide a method for detecting persistent chain contacts in melt configurations. A suitable scaling of acquired data leads to a unifying microscopic topological description of the melts studied.
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Metadata
- Authors
- Tzoumanekas, C., & Theodorou, D. N.
- Venue
- Macromolecules
- Publisher
- American Chemical Society (ACS)
- Published
- 2006-05-25
- Volume
- 39
- Issue
- 13
- Pages
- 4592-4604
- ISSN
- 0024-9297 (ISSN-L)
- 1520-5835
- OpenAlex
- W2002952493
- Cited by
- 306
- References
- 36
- FWCI
- 16.96
- Type
- journal article
- Language
- en
- Open access
- green
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