Reactivity and Kinetics Modeling

SSI’s team of chemists, physicists and engineers have expertise in developing both molecular-level and macroscopic models for material, condensed phase and gaseous systems.

Examples of recent systems of study include modeling the reactivity and decomposition of chemical agents on environmentally important silica surfaces as a function of humidity, calculating the kinetic cross sections for gas phase reactions found in missile plumes at high altitudes, and predicting the thermodynamic output of energetic materials.



technical Contact

Dr. Ramona Taylor

ABSTRACt

  • Reactive Molecular Dynamics Studies of DMMP Adsorption and Reactivity on Amorphous Silica Surfaces

    By using molecular dynamics (MD) computer simulations in conjunction with the ReaxFF reactive force
    fields, the interaction of dimethyl methylphosphonate (DMMP) with amorphous silica as a function of surface hydration was examined. Surface hydroxylation densities of 2.0, 3.0, 4.0, and 4.5 hydroxyl/nm2> were modeled. The amorphous silica surface used in our simulations is quantified structurally and compares well to experimental findings.

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  • Quantum Chemistry Studies of Electronically Excited Nitrobenzene, TNA, and TNT

    The electronic excitation energies and excited –state potential energy surface of nitrobenzene, 2,4,60trinitroaniline (TNA) and 2,4,6-trinitrotoluene (TNT) are calculated using time-dependent density functional theory and multiconfigurational ab initio methods. Our results suggest that the S1 population should quench primarily to the T2 state. This finding is in support of recent experimental results and sheds light on the photochemistry of heavier nitroarenes.

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Spectral Science, Inc