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Sum-frequency generation vibrational spectroscopy (SFG-VS) and kinetic measurements using gas chromatography have been used to study the surface reaction intermediates during the hydrogenation of three {alpha},{beta}-unsaturated aldehydes, acrolein, crotonaldehyde, and prenal, over Pt(111) at Torr pressures (1 Torr aldehyde, 100 Torr hydrogen) in the temperature range of 295K to 415K. SFG-VS data showed that acrolein has mixed adsorption species of {eta}{sub 2}-di-{sigma}(CC)-trans, {eta}{sub 2}-di-{sigma}(CC)-cis as well as highly coordinated {eta}{sub 3} or {eta}{sub 4} species. Crotonaldehyde adsorbed to Pt(111) as {eta}{sub 2} surface intermediates. SFG-VS during prenal hydrogenation also suggested the presence of the {eta}{sub 2} adsorption species, and became more highly coordinated as the temperature was raised to 415K, in agreement with its enhanced C=O hydrogenation. The effect of catalyst surface structure was clarified by carrying out the hydrogenation of crotonaldehyde over both Pt(111) and Pt(100) single crystals while acquiring the SFG-VS spectra in situ. Both the kinetics and SFG-VS showed little structure sensitivity. Pt(100) generated more decarbonylation 'cracking' product while Pt(111) had a higher selectivity for the formation of the desired unsaturated alcohol, crotylalcohol.

Compilation of Advanced Light Source newsletter, ALSNews, for 2008, Volumes 283-293.

We report precision measurements of the Feynman-x (x{sub F}) dependence, and first measurements of the transverse momentum (p{sub T}) dependence, of transverse single spin asymmetries for the production of {pi}{sup 0} mesons from polarized proton collisions at {radical}s = 200 GeV. The x{sub F} dependence of the results are in fair agreement with perturbative QCD (pQCD) model calculations that identify orbital motion of quarks and gluons within the proton as the origin of the spin effects. Results for the p{sub T} dependence at fixed x{sub F} are not consistent with these same pQCD-based calculations.

The main goal of the project, "Asymptotically Optimal, High-Order Accurate Algorithms for the Solution of Certain Elliptic PDE's" (DE-FG02-03ER25577) was to develop fast, high-order algorithms for the solution of scattering problems and spectral problems of photonic crystals theory. The results we obtained lie in three areas: (1) asymptotically fast, high-order algorithms for the solution of eigenvalue problems of photonics, (2) fast, high-order algorithms for the solution of acoustic and electromagnetic scattering problems in the inhomogeneous media, and (3) inversion formulas and fast algorithms for the inverse source problem for the acoustic wave equation, with applications to thermo- and opto- acoustic tomography.

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The goal of this project was to perform simulations of beam transport in linear colliders, with an emphasis on emittance dilution, spin polarization transport, and development and testing of beam based tuning algorithms. Our simulations are based on an existing object-oriented particle-tracking library, Bmad. To facilitate the efficient development of simulations, an accelerator design and analysis program based on Bmad has been developed called Tao (Tool for Accelerator Optics). The three beam-based alignment algorithms, Dispersion Free Steering, Ballistic Alignment (BA), and the Kubo Method have been implemented in Tao. We have studied the effects of magnet misalignments, BPM resolution, beam jitter, stray fields, BPM and steering magnet failure and the effects of various cavity shape wakefields. A parametric study has been conducted in the presence of the above types of errors for all three alignment algorithms. We find that BPM resolution has only modest impact on the effectiveness of beam based alignment. The DFS correction algorithm was found to be very robust in situations where there were BPM and/or steering magnet failures. The wakefields in the main linac are very weak and cause negligible emittance growth. Spin tracking was extended to study all accelerator components between the damping ring and …

In view of the looming energy crisis facing our planet, attention increasingly focuses on materials potentially useful as a basis for energy saving technologies. The discovery of giant magnetocaloric (GMC) compounds - materials that exhibit especially large changes in temperature as the externally applied magnetic field is varied - is one such compound 1. These materials have potential for use in solid state cooling technology as a viable alternative to existing gas based refrigeration technologies that use choro-fluoro - and hydro-fluoro-carbon chemicals known to have a severe detrimental effect on human health and environment 2,3. Examples of GMC compounds include Gd5(SiGe)4 4, MnFeP1-xAsx 5 and Ni-Mn-Ga shape memory alloy based compounds 6-8. Here we explain how the properties of one of these compounds (Ni2MnGa) can be tuned as a function of temperature by adding dopants. By altering the free energy such that the structural and magnetic transitions coincide, a GMC compound that operates at just the right temperature for human requirements can be obtained 9. We show how Cu, substituted for Mn, pulls the magnetic transition downwards in temperature and also, counterintuitively, increases the delocalization of the Mn magnetism. At the same time, this reinforces the Ni-Ga chemical bond, raising …

Releases from the F and H Area Seepage Basins on the Savannah River Site (SRS) have caused groundwater plumes that contain a variety of contaminants. These plumes are releasing contaminants into Fourmile Branch, which is a small tributary of the Savannah River. The metallic contaminant releases to the branch are being controlled by base injection. The base injection targets cationic contaminants and was not intended to reduce the concentration of I-129 in groundwater. SRS and the regulatory agencies believe it is appropriate to investigate remedial alternatives that could reduce the I-129. The Savannah River Site Area Closures Projects (ACP) and the Savannah River National Laboratory (SRNL) are developing an innovative in situ treatment for I-129 using silver chloride (AgCl). The proposed AgCl amendment has a very small particle size and is designed to be injected into the contaminated aquifer to capture I-129. The solubility of AgI is several orders of magnitude lower than the solubility of AgCl. Thus, when I-129 comes in contact with AgCl it forms silver iodide (AgI), which is very stable and essentially insoluble in water. SRNL has been performing bench-scale column tests on the effectiveness of silver chloride to capture iodine in an aqueous solution. These …

Electronic structure of disordered semiconducting conjugated polymers was studied. Atomic structure was found from a classical molecular dynamics simulation and the charge patching method was used to calculate the electronic structure with the accuracy similar to the one of density functional theory in local density approximation. The total density of states, the local density of states at different points in the system and the wavefunctions of several states around the gap were calculated in the case of poly(3-hexylthiophene) (P3HT) and polythiophene (PT) systems to gain insight into the origin of disorder in the system, the degree of carrier localization and the role of chain interactions. The results indicated that disorder in the electronic structure of alkyl substituted polythiophenes comes from disorder in the conformation of individualchains, while in the case of polythiophene there is an additional contribution due to disorder in the electronic coupling between the chains. Each of the first several wavefunctions in the conduction and valence band of P3HT is localized over several rings of a single chain. It was shown that the localization can be caused in principle both by ring torsions and chain bending, however the effect of ring torsions is much stronger. PT wavefunctions are …

This report describes the Act's major provisions and provides tables listing all major amendments, with the year of enactment and Public Law number, and cross-referencing sections of the Act with the major U.S. code sections of the codified statute.

This report provides an overview of the statutory framework, key players, infrastructure, resources, tools, and operations associated with enforcement and compliance of the major pollution control laws and regulations administered by EPA.