Collaborative Research and Development (CR&D). Delivery Order 0053: Multiscale Modeling Support
Abstract
This research in support of the Air Force Research Laboratory Materials and Manufacturing Directorate was conducted at Wright-Patterson AFB, Ohio. Multi-scale modeling was carried out to study mechanical, thermal and interfacial properties of multifunctional polymers for application in hybrids and composites. In order to establish competency in the new area of molecular modeling of composites and identify technical gaps in molecular modeling of organic polymer matrix composites the issue of developing core competency in computational materials science addressing the Air Force's need for developing next generation of polymer matrix composites, was addressed. Multiple research proposals were submitted. Along with atomistic and coarse-grained molecular dynamics (MD), mesoscale and lattice modeling were also used. Atomistic MD was used to study interfacial properties where as coarse-grained (bead-spring model) MD was used to obtain a general understanding of how network structure controls the mechanical properties of highly crosslinked polymers. The network formation of cross-linked polymers was studied using discrete lattice models. The mechanical properties of crosslinked thermoset molecules were studied using atomistic simulations. The understanding provided by this modeling effort shall be used towards guiding experiments in better designing these multifunctional hybrids.
Document Details
- Document Type
- Technical Report
- Publication Date
- Feb 01, 2008
- Accession Number
- ADA519700
Entities
People
- Soumya S. Patnaik
Organizations
- Universal Technology Corporation (United States)