Applied Nanoscience

Our scientists possess a deep understanding of the chemical and physical effects of reactive systems, environmental surfaces, and catalysis as it pertains to the engineering applications of microscale structures.

REACTIVITY AND KINETICS MODELING

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SOFTWARE DEVELOPMENT

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MATERIALS CHARACTERIZATION

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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, 2,4,6-trinitroaniline (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