First-Principles and MD VI: Chemical Reactivity

Presentations

• Elucidation of high sensitivity of $\delta $-HMX: New insight from the first principle simulations

  ORAL

  June 18, 2015, 2:15 PM – June 18, 2015, 2:30 PM

  Authors

  • Maija Kuklja

    • National Science Foundation

  • Onise Sharia

    • University of Maryland

  • Roman Tsyshevsky

    • University of Maryland

  View abstract →

• \textit{Ab initio} calculations of nitramine dimers

  ORAL

  June 18, 2015, 2:30 PM – June 18, 2015, 2:45 PM

  Authors

  • Sharon Koh-Fallet

    • ASEE Postdoctoral Fellow, U.S. Naval Research Laboratory

  • Igor Schweigert

    • Code 6189, Theoretical Chemistry Section, U.S. Naval Research Laboratory
    • Theoretical Chemistry Section, US Naval Research Laboratory
    • U.S. Naval Research Laboratory
    • U.S. Naval Rsch Lab - Washingon DC

  View abstract →

• Detonation initiation in solid explosive: MD simulation using AB interatomic potential

  ORAL

  June 18, 2015, 2:45 PM – June 18, 2015, 3:00 PM

  Authors

  • Semen Murzov

    • Moscow Institute of Physics and Technology, Russia

  • Vasily Zhakhovsky

    • All-Russia Research Institute of Automatics

  View abstract →

• Mirrored continuum and molecular scale simulations of the ignition of gamma phase RDX

  POSTER

  June 18, 2015, 3:00 PM – June 18, 2015, 3:15 PM

  Authors

  • D. Scott Stewart

    • University of Illinois, Urbana, IL

  • Santanu Chaudhuri

    • University of Illinois, Urbana, IL
    • University of Illinois at Urbana-Champaign

  • Kaushik Joshi

    • University of Illinois, Urbana, IL

  • Kibaek Lee

    • University of Illinois, Urbana, IL

  View abstract →