The Limits of Molecular Dynamics Applied to Condensed-Phase Energetic Materials

The Limits of Molecular Dynamics Applied to Condensed-Phase Energetic Materials

Modeling the Reactions of Energetic Materials in the Condensed Phase

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Importance of Polarization in Simulations of Condensed Phase Energetic Materials

An embedded cluster model is used to estimate the molecular dipole moment of crystalline dimethylnitramine (DMNA). The electrostatic potential due to the crystal is included in the calculation via the SCREEP (surface charge representation of the electrostatic embedding potential) approach. The resulting dipole moment for DMNA in the crystalline environment is 6.69 D. This number is more than 40...

Femtosecond quantum control of molecular dynamics in the condensed phase.

We review the progress in controlling quantum dynamical processes in the condensed phase with femtosecond laser pulses. Due to its high particle density the condensed phase has both high relevance and appeal for chemical synthesis. Thus, in recent years different methods have been developed to manipulate the dynamics of condensed-phase systems by changing one or multiple laser pulse parameters....

Probing the Dynamics of Ultra-Fast Condensed State Reactions in Energetic Materials

Title of Dissertation: Probing the Dynamics of Ultra-Fast Condensed State Reactions in Energetic Materials Nicholas W. Piekiel, Doctor of Philosophy, 2012 Directed By: Michael R. Zachariah, Professor Department of Mechanical Engineering and Chemistry Energetic materials (EMs) are substances with a high amount of stored energy and the ability to release that energy at a rapid rate. Nanothermites...