naa a22 4500 510772013 CHVBK 20180411083217.0 cr unu---uuuuu 180411e20130201xx s 000 0 eng 10.1007/s11837-012-0511-1 doi (NATIONALLICENCE)springer-10.1007/s11837-012-0511-1 Simulation of Fracture Nucleation in Cross-Linked Polymer Networks [Elektronische Daten] [J. Moller, S. Barr, E. Schultz, T. Breitzman, R. Berry] A novel atomistic simulation method is developed whereby polymer systems can undergo strain-rate-controlled deformation while bond scission is enabled. The aim is to provide insight into the nanoscale origins of fracture. Various highly cross-linked epoxy systems including various resin chain lengths and levels of nonreactive dilution were examined. Consistent with the results of physical experiments, cured resin strength increased and ductility decreased with increasing cross-link density. An analysis of dihedral angle activity shows the locations in the molecular network that are most absorptive of mechanical energy. Bond scission occurred principally at cross-link sites as well as between phenyl rings in the bisphenol moiety. Scissions typically occurred well after yield and were accompanied by steady increases in void size and dihedral angle motion between bisphenol moieties and at cross-link sites. The methods developed here could be more broadly applied to explore and compare the atomistic nature of deformation for various polymers such that mechanical and fracture properties could be tuned in a rational way. This method and its results could become part of a solution system that spans multiple length and time scales and that could more completely represent such mechanical events as fracture. TMS (outside the USA), 2012 Moller J. Composites Branch, Air Force Research Laboratory, 2941 Hobson Way, 45433-7750, Wright-Patterson AFB, OH, USA aut Barr S. Composites Branch, Air Force Research Laboratory, 2941 Hobson Way, 45433-7750, Wright-Patterson AFB, OH, USA aut Schultz E. Composites Branch, Air Force Research Laboratory, 2941 Hobson Way, 45433-7750, Wright-Patterson AFB, OH, USA aut Breitzman T. Composites Branch, Air Force Research Laboratory, 2941 Hobson Way, 45433-7750, Wright-Patterson AFB, OH, USA aut Berry R. Soft Matter Branch, Air Force Research Laboratory, 2941 Hobson Way, 45433-7750, Wright-Patterson AFB, OH, USA aut JOM Springer US; http://www.springer-ny.com 65/2(2013-02-01), 147-167 1047-4838 65:2<147 2013 65 11837 https://doi.org/10.1007/s11837-012-0511-1 text/html Onlinezugriff via DOI 1 research-article jats NATIONALLICENCE 856 40 https://doi.org/10.1007/s11837-012-0511-1 text/html Onlinezugriff via DOI NATIONALLICENCE 700 1- Moller J. Composites Branch, Air Force Research Laboratory, 2941 Hobson Way, 45433-7750, Wright-Patterson AFB, OH, USA aut NATIONALLICENCE 700 1- Barr S. Composites Branch, Air Force Research Laboratory, 2941 Hobson Way, 45433-7750, Wright-Patterson AFB, OH, USA aut NATIONALLICENCE 700 1- Schultz E. Composites Branch, Air Force Research Laboratory, 2941 Hobson Way, 45433-7750, Wright-Patterson AFB, OH, USA aut NATIONALLICENCE 700 1- Breitzman T. Composites Branch, Air Force Research Laboratory, 2941 Hobson Way, 45433-7750, Wright-Patterson AFB, OH, USA aut NATIONALLICENCE 700 1- Berry R. Soft Matter Branch, Air Force Research Laboratory, 2941 Hobson Way, 45433-7750, Wright-Patterson AFB, OH, USA aut NATIONALLICENCE 773 0- JOM Springer US; http://www.springer-ny.com 65/2(2013-02-01), 147-167 1047-4838 65:2<147 2013 65 11837 Metadata rights reserved Springer special CC-BY-NC licence nationallicence BK010053 XK010053 XK010000 NATIONALLICENCE NATIONALLICENCE NL-springer