First-Principles and Molecular Dynamics Calculations V: Energetic Materials II

Presentations

• The terahertz infrared spectrum of cyclotrimethylenetrinitramine: targeting anharmonic modes for the fingerprinting and detection of RDX

  ORAL

  June 28, 2011, 9:15 AM – June 28, 2011, 9:30 AM

  Authors

  • W. Slough

    • Michigan Tech University
    • Michigan Tech Univ
    • Michigan Technological University

  • L. Valenzano

    • Michigan Tech University
    • Michigan Tech Univ
    • Michigan Technological University

  • W. Perger

    • Michigan Tech University
    • Michigan Tech Univ
    • Michigan Technological University

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• Mechanism change in hot dense liquid nitromethane decomposition: ReaxFF molecular dynamics simulations

  ORAL

  June 28, 2011, 9:30 AM – June 28, 2011, 9:45 AM

  Authors

  • Naomi Rom

    • Fritz Haber Institute for Molecular Dynamics, Hebrew University, Jerusalem 91904, Israel

  • Sergey Zybin

    • Materials and Process Simulation Center, 139-74, California Institute of Technology, Pasadena, CA 91125, USA

  • Adri van Duin

    • Department of Mechanical and Nuclear Engineering, Pennsylvania State University, University Park, PA 16802, USA

  • William Goddard

    • Materials and Process Simulation Center, 139-74, California Institute of Technology, Pasadena, CA 91125, USA

  • Yehuda Zeiri

    • Bio-medical Engineering, Ben Gurion University, Beer-Sheva 84105, Israel

  • Gil Katz

    • Fritz Haber Institute for Molecular Dynamics, Hebrew University, Jerusalem 91904, Israel

  • Ronnie Kosloff

    • Fritz Haber Institute for Molecular Dynamics, Hebrew University, Jerusalem 91904, Israel

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• Gamma phase RDX: vibrational features providing insight into the alpha-gamma phase transition

  ORAL

  June 28, 2011, 9:45 AM – June 28, 2011, 10:00 AM

  Authors

  • Ken Flurchick

    • North Carolina A\&T University
    • North Carolina Agricultural and Technical State University

  • W. Perger

    • Michigan Tech University
    • Michigan Tech Univ
    • Michigan Technological University

  • W. Slough

    • Michigan Tech University
    • Michigan Tech Univ
    • Michigan Technological University

  • L. Valenzano

    • Michigan Tech University
    • Michigan Tech Univ
    • Michigan Technological University

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• Comparative analysis of decomposition reactions in gaseous and crystalline $\beta $-HMX

  ORAL

  June 28, 2011, 10:00 AM – June 28, 2011, 10:15 AM

  Authors

  • Onise Sharia

    • University of Maryland College Park

  • Maija Kuklja

    • National Science Foundation
    • University of Maryland College Park

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• Calculation of the vibrational spectra of RDX as a function of pressure using the Grimme DFT potential

  ORAL

  June 28, 2011, 10:15 AM – June 28, 2011, 10:30 AM

  Authors

  • W. Perger

    • Michigan Tech University
    • Michigan Tech Univ
    • Michigan Technological University

  • Ken Flurchick

    • North Carolina A\&T University
    • North Carolina Agricultural and Technical State University

  • W. Slough

    • Michigan Tech University
    • Michigan Tech Univ
    • Michigan Technological University

  • L. Valenzano

    • Michigan Tech University
    • Michigan Tech Univ
    • Michigan Technological University

  View abstract →

• ABSTRACT WITHDRAWN

  June 28, 2011, 10:30 AM – June 28, 2011, 10:45 AM

  View abstract →