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The main goal of this program is the development and application of computational methods for studying chemical reaction dynamics and molecular spectroscopy in the gas phase. We are interested in developing rigorous quantum dynamics algorithms for small polyatomic systems and in implementing approximate approaches for complex ones. Particular focus is on the dynamics and kinetics of chemical reactions and on the rovibrational spectra of species involved in combustion processes. This research also explores the potential energy surfaces of these systems of interest using state-of-the-art quantum chemistry methods, and extends them to understand some important properties of materials in condensed phases and interstellar medium as well as in combustion environments.

This research is carried out as part of the Gas-Phase Molecular Dynamics program in the Chemistry Department at Brookhaven National Laboratory. Chemical intermediates in the elementary gas-phase reactions involved in combustion chemistry are investigated by high resolution spectroscopic tools. Production, reaction, and energy transfer processes are investigated by transient, double resonance, polarization and saturation spectroscopies, with an emphasis on technique development and connection with theory, as well as specific molecular properties.

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Recent measurements of the superconducting penetration depth in Ba(Fe{sub 1-x}Co{sub x}){sub 2}As{sub 2} appeared to disagree on the magnitude and curvature of {delta}{lambda}{sub ab}(T), even near optimal doping. These measurements were carried out on different samples grown by different groups. To understand the discrepancy, we use scanning SQUID susceptometry and a tunnel diode resonator to measure the penetration depth in a single sample. The penetration depth observed by the two techniques is identical with no adjustments. We conclude that any discrepancies arise from differences between samples, either in growth or crystal preparation.

The ILC positron system uses novel helical undulators to create a powerful photon beam from the main electron beam. This beam is passed through a titanium target to convert it into electron-positron pairs. The target is constructed as a 1 m diameter wheel spinning at 2000 RPM to smear the 1 ms ILC pulse train over 10 cm. A pulsed flux concentrating magnet is used to increase the positron capture efficiency. It is cooled to liquid nitrogen temperatures to maximize the flatness of the magnetic field over the 1 ms ILC pulse train. We report on prototyping effort on this system.

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As facilities look for permanent storage of toxic materials, they are forced to address the long-term impacts to the environment as well as any individuals living in affected area. As these materials are stored underground, modeling of the contaminant transport through the ground is an essential part of the evaluation. The contaminant transport model must address the long-term degradation of the containment system as well as any movement of the contaminant through the soil and into the groundwater. In order for disposal facilities to meet their performance objectives, engineered and natural barriers are relied upon. Engineered barriers include things like the design of the disposal unit, while natural barriers include things like the depth of soil between the disposal unit and the water table. The Saltstone Disposal Facility (SDF) at the Savannah River Site (SRS) in South Carolina is an example of a waste disposal unit that must be evaluated over a timeframe of thousands of years. The engineered and natural barriers for the SDF allow it to meet its performance objective over the long time frame. Some waste disposal facilities are required to meet certain standards to ensure public safety. These type of facilities require an engineered containment system …

Electroactive polymers (EAPs) that bend, swell, ripple (first generation materials), and now contract with low electric input (new development) have been produced. The mechanism of contraction is not well understood. Radionuclide-labeled experiments, molecular modeling, electrolyte experiments, pH experiments, and an ionic concentration experiment were used to determine the chain of events that occur during contraction and, reciprocally, expansion when the polarity is reversed, in these ionic EAPs. Plasma treatment of the electrodes, along with other strategies, allows for the embedded electrodes and the EAP material of the actuator to work and move as a unit, with no detachment, by significantly improving the metal-polymer interface, analogous to nerves and tendons moving with muscles during movement. Challenges involved with prototyping actuation using contractile EAPs are also discussed.

The physics of coherent synchrotron radiation (CSR) emitted by ultra-relativistic electron bunches, known since the last century, has become increasingly important with the development of high peak current free electron lasers and shorter bunch lengths in storage rings. Coherent radiation can be described as a low frequency part of the familiar synchrotron radiation in bending magnets. As this part is independent of the electron energy, the fields of different electrons of a short bunch can be in phase and the total power of the radiation will be quadratic with the number of electrons. Naturally the frequency spectrum of the longitudinal electron distribution in a bunch is of the same importance as the overall electron bunch length. The interest in the utilization of high power radiation from the terahertz and far infrared region in the field of chemical, physical and biological processes has led synchrotron radiation facilities to pay more attention to the production of coherent radiation. Several laboratories have proposed the construction of a facility wholly dedicated to terahertz production using the coherent radiation in bending magnets initiated by the longitudinal instabilities in the ring. Existing synchrotron radiation facilities also consider such a possibility among their future plans. There is …

We report the detection of {gamma}-ray pulsations ({ge}0.1 GeV) from PSR J2229+6114 and PSR J1048-5832, the latter having been detected as a low-significance pulsar by EGRET. Data in the {gamma}-ray band were acquired by the Large Area Telescope (LAT) aboard the Fermi Gamma-ray Space Telescope, while the radio rotational ephemerides used to fold the {gamma}-ray light curves were obtained using the Green Bank Telescope, the Lovell telescope at Jodrell Bank, and the Parkes Telescope. The two young radio pulsars, located within the error circles of the previously unidentified EGRET sources 3EG J1048-5840 and 3EG J2227+6122, present spin-down characteristics similar to the Vela pulsar. PSR J1048-5832 shows two sharp peaks at phases 0.15 {+-} 0.01 and 0.57 {+-} 0.01 relative to the radio pulse confirming the EGRET light curve, while PSR J2229+6114 presents a very broad peak at phase 0.49 {+-} 0.01. The {gamma}-ray spectra above 0.1 GeV of both pulsars are fit with power laws having exponential cutoffs near 3 GeV, leading to integral photon fluxes of (2.19 {+-} 0.22 {+-} 0.32) x 10{sup -7} cm{sup -2} s{sup -1} for PSR J1048-5832 and (3.77 {+-} 0.22 {+-} 0.44) x 10{sup -7} cm{sup -2} s{sup -1} for PSR J2229+6114. The first …

Implanted medical devices such as pacemakers and neural prosthetics require that the electronic components that power these devices are protected from the harsh chemical and biological environment of the body. Typically, the electronics are hermetically sealed inside a bio-compatible package containing feedthroughs that transmit electrical signals, while being impermeable to particles or moisture. We present a novel approach for fabricating one of the highest densities of biocompatible hermetic feedthroughs in alumina (Al{sub 2}O{sub 3}). Alumina substrates with laser machined vias of 200 {mu}m pitch were conformally metallized and lithographically patterned. Hermetic electrical feedthroughs were formed by extruding metal studbumps partially through the vias. Hermeticity testing showed leak rates better than 9x10{sup -10} torr-l/s. Based on our preliminary results and process optimization, this extruded metal via approach is a high-density, low temperature, cost-effective, and robust method of miniaturizing electrical feedthroughs for a wide range of implantable bio-medical device applications.

A Monte Carlo neutral transport routine, based on DEGAS2, has been coupled to the guiding center ion-electron-neutral neoclassical PIC code XGC0 to provide a realistic treatment of neutral atoms and molecules in the tokamak edge plasma. The DEGAS2 routine allows detailed atomic physics and plasma-material interaction processes to be incorporated into these simulations. The spatial pro le of the neutral particle source used in the DEGAS2 routine is determined from the uxes of XGC0 ions to the material surfaces. The kinetic-kinetic plasma-neutral transport capability is demonstrated with example pedestal fueling simulations.

We report the results from a study of the full sample of {approx}6.031 x 10{sup 7} K{sup {+-}} {yields} {pi}{sup {+-}}{pi}{sup 0}{pi}{sup 0} decays recorded by the NA48/2 experiment at the CERN SPS. As first observed in this experiment, the {pi}{sup 0}{pi}{sup 0} invariant mass (M{sub 00}) distribution shows a cusp-like anomaly in the region around M{sub 00} = 2m{sub +}, where m{sub +} is the charged pion mass. This anomaly has been interpreted as an effect due mainly to the final state charge exchange scattering process {pi}{sup +}{pi}{sup -} {yields} {pi}{sup 0}{pi}{sup 0} in K{sup {+-}} {yields} {pi}{sup {+-}}{pi}{sup +}{pi}{sup -} decay. Fits to the M{sub 00} distribution using two different theoretical formulations provide the presently most precise determination of a{sub 0} - a{sub 2}, the difference between the {pi}{pi} S-wave scattering lengths in the isospin I = 0 and I = 2 states. Higher-order {pi}{pi} rescattering terms, included in the two formulations, allow also an independent, though less precise, determination of a{sub 2}.

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The current ATF2 Ultra-Low beta proposal was designed to achieve 20nm vertical IP beam size without considering the multipolar components of the FD magnets. In this paper we describe different scenarios that avoid the detrimental effect of these multipolar errors to the beam size at the interaction point (IP). The simplest approach consists in modifying the optics, but other solutions are studied as the introduction of super-conducting wigglers to reduce the emittance or the replacement of the normal-conducting focusing quadrupole in the Final Doublet (NC-QF1FF) with a super-conducting quadrupole one (SC-QF1FF). These are fully addressed in the paper.

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The first results from observations of the high-mass X-ray binary LS 5039 using the Fermi Gamma-ray Space Telescope data between 2008 August and 2009 June are presented. Our results indicate variability that is consistent with the binary period, with the emission being modulated with a period of 3.903 {+-} 0.005 days; the first detection of this modulation at GeV energies. The light curve is characterized by a broad peak around superior conjunction in agreement with inverse Compton scattering models. The spectrum is represented by a power law with an exponential cutoff, yielding an overall flux (100 MeV-300 GeV) of 4.9 {+-} 0.5(stat) {+-} 1.8(syst) x 10{sup -7} photon cm{sup -2} s{sup -1}, with a cutoff at 2.1 {+-} 0.3(stat) {+-} 1.1(syst) GeV and photon index {Gamma} = 1.9 {+-} 0.1(stat) {+-} 0.3(syst). The spectrum is observed to vary with orbital phase, specifically between inferior and superior conjunction. We suggest that the presence of a cutoff in the spectrum may be indicative of magnetospheric emission similar to the emission seen in many pulsars by Fermi.

The Sloan Digital Sky Survey calibration is revisited to obtain the most accurate photometric calibration. A small but significant error is found in the flat-fielding of the Photometric telescope used for calibration. Two SDSS star catalogs are compared and the average difference in magnitude as a function of right ascension and declination exhibits small systematic errors in relative calibration. The photometric transformation from the SDSS Photometric Telescope to the 2.5 m telescope is recomputed and compared to synthetic magnitudes computed from measured filter bandpasses.

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We present a new measurement of the mass of the Milky Way (MW) based on observed properties of its largest satellite galaxies, the Magellanic Clouds (MCs), and an assumed prior of a {Lambda}CDM universe. The large, high-resolution Bolshoi cosmological simulation of this universe provides a means to statistically sample the dynamical properties of bright satellite galaxies in a large population of dark matter halos. The observed properties of the MCs, including their circular velocity, distance from the center of the MW, and velocity within the MW halo, are used to evaluate the likelihood that a given halo would have each or all of these properties; the posterior probability distribution function (PDF) for any property of the MW system can thus be constructed. This method provides a constraint on the MW virial mass, 1.2{sup +0.7} - {sub 0.4}(stat.){sup +0.3} - {sub 0.3}(sys.) x 10{sup 12} M {circle_dot} (68% confidence), which is consistent with recent determinations that involve very different assumptions. In addition, we calculate the posterior PDF for the density profile of the MW and its satellite accretion history. Although typical satellites of 10{sup 12} M {circle_dot} halos are accreted over a wide range of epochs over the last 10 Gyr, …

We describe a method for simultaneously determining the {alpha}-ratio and k{sub eff} for fissile materials using fast neutrons. Our method is a generalization of the Hage-Cifarrelli method for determining k{sub eff} for fissile assemblies which utilizes the shape of the fast neutron spectrum. In this talk we illustrate the method using Monte Carlo simulations of the fast neutrons generated in PuO{sub 2} to calculate the fast neutron spectrum and Feynman correlations.

At the Savannah River Site (SRS), oxalic acid is currently considered the preferred agent for chemically cleaning the large underground Liquid Radioactive Waste Tanks. It is applied only in the final stages of emptying a tank when generally less than 5,000 kg of waste solids remain, and slurrying based removal methods are no-longer effective. The use of oxalic acid is preferred because of its combined dissolution and chelating properties, as well as the fact that corrosion to the carbon steel tank walls can be controlled. Although oxalic acid is the preferred agent, there are significant potential downstream impacts. Impacts include: (1) Degraded evaporator operation; (2) Resultant oxalate precipitates taking away critically needed operating volume; and (3) Eventual creation of significant volumes of additional feed to salt processing. As an alternative to dealing with the downstream impacts, oxalate decomposition using variations of ozone based Advanced Oxidation Process (AOP) were investigated. In general AOPs use ozone or peroxide and a catalyst to create hydroxyl radicals. Hydroxyl radicals have among the highest oxidation potentials, and are commonly used to decompose organics. Although oxalate is considered among the most difficult organic to decompose, the ability of hydroxyl radicals to decompose oxalate is considered to …