Theoretical Chemistry Section (6189)

The Theoretical Chemistry Section's research aims to increase our fundamental understanding of the chemical and electronic properties of materials, surfaces, clusters, and molecules with potential importance to the Navy. The section provides the theoretical underpinning for planning, guiding, and interpreting the experimental studies in the Chemistry Division. To accomplish these objectives the section uses a highly interdisciplinary approach blending scientific expertise in quantum chemistry, surface and cluster science, chemical dynamics, materials science, solid-state chemistry and physics, density-functional, and many-body theory. The section also applies chemical kinetics, thermodynamics, and computational fluid dynamics methods to problems in fuel cell performance that are relevant to efficient and high-performance use of logistics fuels.

Current Research Areas

Properties of Nanostructures and Nanowires, including Carbon Nanotubes and Graphene Nanoribbons
Electronic and Structural Properties of Surfaces, Interfaces, and Electroactive Polymers
Chemical Reactions at Surfaces and Interfaces in Fuel Cells
Clusters as Chemical Species
Atomic Scale Dynamics of Friction and Wear
Molecular Dynamics Simulations of Detonations
Quantum Dynamics Simulations of Collisional Energy Transfer under Shock Conditions
AES, NEXAFS, and ARAES spectral Line Shape Analysis
Development of New Density Functional Methods to Treat Molecules, Clusters, Polymers, and Surfaces
Electron-and-Photon Stimulated Damage/Desorption/Dissociation
Quantitative Surface Analysis

Facilities

The Theoretical Chemistry Section has access to a wide variety of computational resources ranging from workstations to state-of-the-art supercomputers. Computers operated by the section include three Linux Beowulf-class parallel processing clusters. The most recent cluster runs Red Hat Enterprise Linux on 1 head node and 47 compute nodes, each with 2 quad-core 2.66GHz Intel Xeon processors and 16GB of Random-Access Memory (giving a total of 384 processor cores and 768GB of RAM). The nodes communicate via Gigabit Ethernet. Other computational resources are readily available through the DoD High-Performance Supercomputer Centers, including SGI Origin 3800, Sunfire 6800, and Cray MTA-2 computers located at NRL.

Selected Publications

2008	Oleynik, I., S. V. Zybin, M. L. Elert, and C. T. White, "Shear stresses in shock-compressed diamond from density functional theory", Physical Review B, vol. 78, 2008.
2008	Gunlycke, D., H. M. Lawler, and C. T. White, "Lattice vibrations in single-wall carbon nanotubes", Physical Review B, vol. 77, issue 1, 2008.
2008	Lau, K. C., C. H. Turner, and B. I. Dunlap, "Kinetic Monte Carlo simulation of the Yttria Stabilized Zirconia (YSZ) fuel cell cathode", Solid State Electronics, vol. 179, pp. 1912-1920, 2008.
2008	Gunlycke, D., and C. T. White, "Tight-binding energy dispersions of armchair-edge nanostrips", Physical Review B, vol. 77, issue 11, 2008.
2008	Conroy, M. W., I. Oleynik, S. V. Zybin, and C. T. White, "First-Principles Investigation of Anisotropic Constitutive Relationships in Pentaerythritol Tetranitrate", Physical Review B, vol. 77, issue 9, 2008.
2008	Guo, J., D. Gunlycke, and C. T. White, "Field Effect on Spin-Polarized Transport in Graphene Nanoribbons", Applied Physics Letters, vol. 92, 2008.
2008	Thompson, M. A., and B. I. Dunlap, "Optimization of Analytic Density Functionals By Parallel Genetic Algorithm", Chemical Physics Letters, vol. 463, issue 1-3, pp. 278-282, 2008.
2008	Conroy, M. W., I. Oleynik, S. V. Zybin, and C. T. White, "Density functional theory calculations of anisotropic constitutive relationships in alpha-cyclotrimethylenetrinitramine", Journal of Applied Physics, vol. 104, 2008.
2008	Gunlycke, D., and C. T. White, "Graphene interferometer", Applied Physics Letters, vol. 93, 2008.
2008	Knippenberg, M. T., P. T. Mikulski, B. I. Dunlap, and J. A. Harrison, "Atomic Contributions to Friction and Load for Tip-Surface Interactions", Physical Review B, vol. 78, issue 23, pp. 1-9, 2008.
2008	Dunlap, B. I., "Variational, V-representable and Variable-occupation-number Perturbation Theories", Journal of Chemical Physics, vol. 129, issue 24, 2008.
2008	"Theoretical Studies of Anisotropic Constitutive Relationships in Alpha-Cyclotrimethylene Trinitramine (Alpha-RDX)", Journal of Applied Physics, vol. 104, 2008.
2007	Areshkin, D. A., D. Gunlycke, and C. T. White, "Ballistic Transport in Graphene Nanostrips in the Presence of Disorder: Importance of Edge Effects", Nano Letters, vol. 7, issue 1, pp. 204-210, 2007.
2007	Areshkin, D. A., and C. T. White, "Building Blocks for Integrated Grapheme Circuits", Nano Letters, vol. 7, issue 11, pp. 3253-3259, 2007.
2007	White, C. T., J. Li, D. Gunlycke, and J. W. Mintmire, "Hidden One-Electron Interactions in Carbon Nanotubes Revealed in Graphene Nanostrips", Nano Letters, vol. 7, issue 3, pp. 825-830, 2007.
2007	Gunlycke, D., D. A. Areshkin, J. Li, J. W. Mintmire, and C. T. White, "Graphene Nanostrip Digital Memory Device", Nano Letters, vol. 7, issue 12, pp. 3608-3611, 2007.
2007	Gunlycke, D., D. A. Areshkin, and C. T. White, "Semiconducting Grapene Nanostrips with Edge Disorder", Applied Physics Letters, vol. 90, 2007.
2007	Gunlycke, D., J. Li, J. W. Mintmire, and C. T. White, "Altering low-bias transport in zigzag-edge graphene nanostrips with edge chemistry", Applied Physics Letters, vol. 91, issue 11, pp. 112108--112108-3, 2007.
2007	Dunlap, B. I., "Alternative perspective on density-functional perturbation theory", Physical Review A, vol. 76, issue 6, 2007.
2007	Budzevich, M. M., A. Landerville, M. W. Conroy, I. Oleynik, and C. T. White, "Anisotropic constitutive relationships in energetic materials: nitromethane and RDX", American Institute of Physics, vol. 955, pp. 401, 2007.
2007	Landerville, A., I. Oleynik, M. Kozhushner, and C. T. White, "First principles reactive molecular dynamics of initiation chemistry in energetic materials", American Institute of Physics, vol. 955, pp. 447, 2007.
2007	Conroy, M. W., I. Oleynik, S. V. Zybin, and C. T. White, "Anisotropic constitutive relationships in energetic materials: PETN and HMX", American Institute of Physics, vol. 955, pp. 361, 2007.
2007	McLaughlin, K., I. Oleynik, S. V. Zybin, M. L. Elert, and C. T. White, "Molecular Dynamics Simulations of an Anomlous Response of Diamond To Shock Compression", American Institute of Physics, vol. 955, pp. 321, 2007.
2006	Dunlap, B. I., and R. R. Zope, "Efficient Quantum-Chemical Geometry Optimization and the Structure of Large Icosahedral Fullerenes", Chemical Physics Letters, vol. 422, pp. 451-454, 2006.
2006	Dunlap, B. I., S. P. Karna, and R. R. Zope, "Dipole moments from atomic-number dependent potentials in analytic density-functional theory", Journal of Chemical Physics, vol. 125, pp. 1-9, 2006.
2006	Zope, R. R., and B. I. Dunlap, "The limitation of Slater’s element-dependent functional from analytical density – functional theory", Journal of Chemical Physics, vol. 124, issue 4, 2006.
2006	Lawler, H. M., J. W. Mintmire, and C. T. White, "Helical Strain in Carbon Nanotubes: Speeds of Sound and Ration from First-principles", Physical Review B, vol. 74, issue 12, 2006.
2006	Crespos, C., H-D. Meyer, R. C. Mowrey, and G. J. Kroes, "Multi-configuration time-dependent Hartree method applied to molecular dissociation on surfaces: H2 + Pt(111)", Journal of Chemical Physics, vol. 124, 2006.
2005	Lawler, H. M., D. A. Areshkin, J. W. Mintmire, and C. T. White, "Radial-Breathing Mode Frequencies for Single-Wall Carbon Nonotubes of Arbitrary Chirality: First-Principles Calculations", Physical Review B, vol. 72, issue 23, 2005.