|About this Abstract
||2016 TMS Annual Meeting & Exhibition
||Computational Methods for Spatio-temporal Scale-bridging: from Atomistics to Mesoscale
||Development of Accelerated Reactive Molecular Dynamics Framework for Chemically Reactive Systems
||Srujan Rokkam, Tapan Desai, John W Lawson, Peter Cross, Richard Burnes
|On-Site Speaker (Planned)
Reactive molecular dynamics (MD) studies have gained attention over the last decade for investigating a variety of chemical problems. The underlying methods allow for explicit modeling of the reactive environment by reconstructing bonding information at each timestep and typically use timesteps which an order of magnitude smaller than conventional MD (~ 0.10 femtosecond). Consequently, the timescales accessible for reactive MD simulations can be smaller than conventional MD (few nanoseconds) – making investigation of chemical reactions at low temperatures very prohibitive. In this work, we discuss a recently developed computational framework which couples accelerated MD principles in conjunction with the use of reactive force fields to simulate chemically reacting systems for longer time (at low temperature). We discuss the framework based on parallel replica dynamics (PRD), algorithmic aspects and its application to investigate thermal degradation of ablative heatshield polymers. The framework is also applicable to simulate combustion chemistry, bio-chemistry and catalysis.
||Planned: A print-only volume