caa a22 4500 605512264 CHVBK 20210128100654.0 cr unu---uuuuu 210128e20151001xx s 000 0 eng 10.1007/s00894-015-2819-6 doi (NATIONALLICENCE)springer-10.1007/s00894-015-2819-6 Molecular modeling of amorphous, non-woven polymer networks [Elektronische Daten] [Constantin Krausse, Theodor Milek, Dirk Zahn] 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 Springer-Verlag Berlin Heidelberg, 2015 Amorphous networks nationallicence Cross-linking nationallicence Polymers nationallicence Krausse Constantin Computer Chemie Centrum, Friedrich-Alexander Universität Erlangen-Nürnberg, Nägelsbachstraße 25, 91052, Erlangen, Germany aut Milek Theodor Computer Chemie Centrum, Friedrich-Alexander Universität Erlangen-Nürnberg, Nägelsbachstraße 25, 91052, Erlangen, Germany aut Zahn Dirk Computer Chemie Centrum, Friedrich-Alexander Universität Erlangen-Nürnberg, Nägelsbachstraße 25, 91052, Erlangen, Germany aut Journal of Molecular Modeling Springer Berlin Heidelberg 21/10(2015-10-01), 1-4 1610-2940 21:10<1 2015 21 894 https://doi.org/10.1007/s00894-015-2819-6 text/html Onlinezugriff via DOI BK010053 XK010053 XK010000 Metadata rights reserved Springer special CC-BY-NC licence nationallicence 1 research-article jats NATIONALLICENCE NATIONALLICENCE NL-springer NATIONALLICENCE 856 40 https://doi.org/10.1007/s00894-015-2819-6 text/html Onlinezugriff via DOI NATIONALLICENCE 700 1- Krausse Constantin Computer Chemie Centrum, Friedrich-Alexander Universität Erlangen-Nürnberg, Nägelsbachstraße 25, 91052, Erlangen, Germany aut NATIONALLICENCE 700 1- Milek Theodor Computer Chemie Centrum, Friedrich-Alexander Universität Erlangen-Nürnberg, Nägelsbachstraße 25, 91052, Erlangen, Germany aut NATIONALLICENCE 700 1- Zahn Dirk Computer Chemie Centrum, Friedrich-Alexander Universität Erlangen-Nürnberg, Nägelsbachstraße 25, 91052, Erlangen, Germany aut NATIONALLICENCE 773 0- Journal of Molecular Modeling Springer Berlin Heidelberg 21/10(2015-10-01), 1-4 1610-2940 21:10<1 2015 21 894