The Influence of Uniaxial Stress on Benzene Reaction Dynamics
River Leversee, University of Colorado Boulder
Understanding the influence of uniaxial stress on the reaction dynamics of benzene at high pressure can provide insight into multiple fields of research. This includes insight into both the formation of benzene nanothreads, and reactions in aromatic energetic materials under anisotropic stress. In this study we utilize ab-initio molecular dynamics to investigate reaction dynamics at high pressures and temperatures (~35 GPa and 2700 K) under both hydrostatic and anisotropic stress. Analysis of these simulated trajectories indicates a preference for reactions along the B+C molecular stacking axes, and reduction in reaction onset times under the application of uniaxial stress.