Molecular modeling of amorphous, non-woven polymer networks

Krausse CA, Milek T, Zahn D (2015)


Publication Type: Journal article

Publication year: 2015

Journal

Book Volume: 21

Article Number: 263

Journal Issue: 10

DOI: 10.1007/s00894-015-2819-6

Abstract

We outline a simple and efficient approach to generating molecular models of amorphous polymer networks. Similar to established techniques of preparing woven polymer networks from quenching high-temperature molecular simulation runs, we use a molecular dynamics simulations of a generic melt as starting points. This generic melt is however only used to describe parts of the polymers, namely the cross-linker units which positions are adopted from particle positions of the quenched melt. Specific degrees of network connectivity are tuned by geometric criteria for linker-linker connections and by suitable multi-body interaction potentials applied to the generic melt simulations. Using this technique we demonstrate adjusting fourfold linker coordination in amorphous polymer networks comprising 10-20~% under-coordinated linkers.

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APA:

Krausse, C.A., Milek, T., & Zahn, D. (2015). Molecular modeling of amorphous, non-woven polymer networks. Journal of Molecular Modeling, 21(10). https://doi.org/10.1007/s00894-015-2819-6

MLA:

Krausse, Constantin A., Theodor Milek, and Dirk Zahn. "Molecular modeling of amorphous, non-woven polymer networks." Journal of Molecular Modeling 21.10 (2015).

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