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Weapons and Materials Research Directorate Research Areas

Chemistry

Laser Spectrochemistry and Innovative Sensors

Advisors:  AW Miziolek    

Key words: diode lasers, laser-generated plasmas, laser remote sensing, laser spectra, photochemistry, absorption spectra

This research opportunity uses lasers for chemical analysis and develops sensors based on spectroscopy. Research includes the following techniques: (1) tunable diode laser absorption spectroscopy utilizing mid- and near-infrared (IR) diode lasers; (2) high-resolution acousto-optic tunable filter-based spectroscopy throughout the ultraviolet to near-IR spectral range; (3) laser-induced breakdown spectroscopy, which uses high peak power lasers to produce plasmas for emission spectroscopy; (4) laser fragmentation-fragment excitation and other hyphenated techniques; and (5) “smart” imaging sensors for remote detection of chemicals and differentiation of fire types.

Reference
McNesby KL, et al: Applied Optics 40: 840, 2001

 

Theoretical Chemistry

Advisors: EFC Byrd, SW Bunte, BM Rice

Key words: surface chemistry, surface energy, energetic materials, electronic structure, density functional theory, molecular dynamics

We use theoretical chemistry to study a wide range of chemical problems. Current areas of application include the calculation of potential energy surfaces of a wide variety of chemical reactions, including degradation pathways of chemical warfare agents and the combustion of energetic materials. In addition, we use theoretical methods to characterize the properties of new high-energy compounds, to investigate intermolecular interactions with applications to condensed phase chemistry and the chemistry occurring on metallic surfaces, to study interfacial phenomena, and to predict the interaction of radiation with matter. Other interest areas include the modeling of polymeric systems and the development of new theoretical chemistry methods.

Methods currently available range from ab initio and semi-empirical quantum chemistry (e.g., GAUSSIAN, ACES, GAMESS, SAPT, and CP2K) to classical molecular modeling techniques .Our laboratory is well equipped with computational resources through our close relationship with the Defense Shared Resource Centers.  We strongly recommend publication in the open literature for research in all areas listed here.

Theoretical Chemistry: Modeling and Simulation of Materials of Interest to the DOD

Advisors: MM Hurley

Key words: computational chemistry, quantum chemistry, molecular dynamics, energetic materials,
surface catalysis, chemical warfare agents, systems biology, enzymatic catalysis, docking

Research opportunities are available for application of computational techniques across a range of scales for elucidation of behavior of chemical and biological systems. Topics range from periodic-DFT based studies of surface catalysis to study transport and binding of compounds within environmental media (model soil, water) and filtration media (activated carbon), to studies of docking in peptide-protein systems, to development of systems biology models for optimization of bioremediative properties of bacteria. Standard techniques such as gas-phase quantum chemical studies of reaction pathways, and molecular dynamics studies of solvated enzyme systems are also used. Most projects involve a range of methods at multiple scales. Work is performed in close collaboration with experimentalists.         Software used includes ACES II, Gaussian, GAMESS, VASP, CPMDNAMD, AMBER, and MATLAB.. We heavily utilize computer resources at the ARL Major Shared Resource Center and strongly recommend publication in the open literature for research in all areas listed here.

Reference
Lushington GH, Guo JX, Hurley MM: “Acetylcholinesterase Reprised: Molecular Modeling with the Whole ToolkitFrontiers in Medicinal Chemistry V.5: 000, 2010
Paul KW, Hurley MM, Irikura KK, J. Phys. Chem. A 2009, 113, 2483-2490