title: Molecular modeling of amorphous, non-woven polymer networks.
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. Graphical Abstract Molecular modeling of amorphous, non-woven polymer networks.
authors.affiliation: Computer Chemie Centrum, Friedrich-Alexander Universität Erlangen-Nürnberg, Nägelsbachstraße 25, 91052, Erlangen, Germany.
authors.forename: Constantin A
authors.initials: CA
authors.lastname: Krausse
authors.affiliation: Computer Chemie Centrum, Friedrich-Alexander Universität Erlangen-Nürnberg, Nägelsbachstraße 25, 91052, Erlangen, Germany.
authors.forename: Theodor
authors.initials: T
authors.lastname: Milek
authors.affiliation: Computer Chemie Centrum, Friedrich-Alexander Universität Erlangen-Nürnberg, Nägelsbachstraße 25, 91052, Erlangen, Germany. Dirk.Zahn@chemie.uni-erlangen.de.|Lehrstuhl für Theoretische Chemie, Friedrich-Alexander Universität Erlangen-Nürnberg, Egerlandstraße 3, 91052, Erlangen, Germany. Dirk.Zahn@chemie.uni-erlangen.de.
authors.forename: Dirk
authors.initials: D
authors.lastname: Zahn
keywords: Amorphous networks; Cross-linking; Polymers