|About this Abstract
||2018 TMS Annual Meeting & Exhibition
||Algorithm Development in Materials Science and Engineering
||Atomistically-informed Chemistry Models for Thermo-chemical Degradation of Ablative Composite Materials
||Srujan Rokkam, Kiran Sasikumar, Raghavan Ranganathan, Peter Cross, Richard Burnes
|On-Site Speaker (Planned)
Understanding the thermo-chemical response of materials is a key to design them for several defense applications like space-craft reentry vehicles and rocket motors. Ablative composites used for thermal protection in these environments typical undergo degradation due to pyrolysis or reactive gas environments. The rate of reactions and the underlying mechanisms are a key to the design of ablative materials is these applications. Here we discuss, a computational framework which is designed to provide such insights and atomistically-informed chemical kinetics data. The framework makes use of reactive molecular dynamics (RMD) simulations and a host of custom tools (MolfrACTTM and KinACTTM) that enable extraction of reaction chemistry: pathways and kinetics. Further, we discuss recent developments with Accelerated Reactive Molecular Dynamics Simulation (ARMS) framework for investigating low temperature phenomena. We discuss the computational capabilities and their applicability to extract reaction chemistry without any a-priori assumption on the reaction behavior, for surrogate polymeric ablators.
||Planned: Supplemental Proceedings volume