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Metal phthalocyanines are attracting significant attention, owing to their potential for applications in chemical sensors, solar cells and organic magnets. As the electronic properties of molecular films are determined by their crystallinity and molecular packing, the optimization of film quality is important for improving the performance of organic devices. Here, we present the results of in situ low-energy electron microscopy / photoemission electron microscopy (LEEM/PEEM) studies of incorporation-limited growth [1] of manganese-phthalocyanine (MnPc) on Ag(100) surfaces. MnPc thin films were grown on both, bulk Ag(100) surface and thin Ag(100)/Fe(100) films, where substrate spin-polarized electronic states can be modified through tuning the thickness of the Ag film [2]. We also discuss the electronic structure and magnetic ordering in MnPc thin films, investigated by angle- and spin-resolved photoemission spectroscopy.

Nuclear material inventories are increasingly being transferred to interim storage locations where they may reside for extended periods of time. Use of a shipping package to store nuclear materials after the transfer has become more common for a variety of reasons. Shipping packages are robust and have a qualified pedigree for performance in normal operation and accident conditions but are only certified over an approved transportation window. The continued use of shipping packages to contain nuclear material during interim storage will result in reduced overall costs and reduced exposure to workers. However, the shipping package materials of construction must maintain integrity as specified by the safety basis of the storage facility throughout the storage period, which is typically well beyond the certified transportation window. In many ways, the certification processes required for interim storage of nuclear materials in shipping packages is similar to life extension programs required for dry cask storage systems for commercial nuclear fuels. The storage of spent nuclear fuel in dry cask storage systems is federally-regulated, and over 1500 individual dry casks have been in successful service up to 20 years in the US. The uncertainty in final disposition will likely require extended storage of this fuel …

U.S. Department of Energy’s National Nuclear Security Administration (NNSA) Office of Global Threat Reduction (GTRI) recently removed legacy plutonium materials from Sweden in collaboration with AB SVAFO, Sweden. This paper details the activities undertaken through the U.S. receiving site (Savannah River Site (SRS)) to support the characterization, stabilization, packaging and removal of legacy plutonium materials from Sweden in 2012. This effort was undertaken as part of GTRI’s Gap Materials Program and culminated with the successful removal of plutonium from Sweden as announced at the 2012 Nuclear Security Summit. The removal and shipment of plutonium materials to the United States was the first of its kind under NNSA’s Global Threat Reduction Initiative. The Environmental Assessment for the U.S. receipt of gap plutonium material was approved in May 2010. Since then, the multi-year process yielded many first time accomplishments associated with plutonium packaging and transport activities including the application of the of DOE-STD-3013 stabilization requirements to treat plutonium materials outside the U.S., the development of an acceptance criteria for receipt of plutonium from a foreign country, the development and application of a versatile process flow sheet for the packaging of legacy plutonium materials, the identification of a plutonium container configuration, the first …

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This program is focused on the experimental determination of the effects of key hydrogen side impurities on the performance of PEM fuel cells. Experimental data has been leveraged to create mathematical models that predict the performance of PEM fuel cells that are exposed to specific impurity streams. These models are validated through laboratory experimentation and utilized to develop novel technologies for mitigating the effects of contamination on fuel cell performance. Results are publicly disseminated through papers, conference presentations, and other means.

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The purpose of this report is to provide a concise status update for value-added products (VAP) implemented by the Atmospheric Radiation Measurement Climate Research Facility. The report is divided into the following sections: (1) new VAPs for which development has begun, (2) progress on existing VAPs, (3) future VAPs that have been recently approved, (4) other work that leads to a VAP, and (5) top requested VAPs from the archive

We present constraints on cosmological parameters based on a sample of Sunyaev-Zeldovich-selected galaxy clusters detected in a millimeter-wave survey by the Atacama Cosmology Telescope. The cluster sample used in this analysis consists of 9 optically-confirmed high-mass clusters comprising the high-significance end of the total cluster sample identified in 455 square degrees of sky surveyed during 2008 at 148GHz. We focus on the most massive systems to reduce the degeneracy between unknown cluster astrophysics and cosmology derived from SZ surveys. We describe the scaling relation between cluster mass and SZ signal with a 4-parameter fit. Marginalizing over the values of the parameters in this fit with conservative priors gives {sigma}{sub 8} = 0.851 {+-} 0.115 and w = -1.14 {+-} 0.35 for a spatially-flat wCDM cosmological model with WMAP 7-year priors on cosmological parameters. This gives a modest improvement in statistical uncertainty over WMAP 7-year constraints alone. Fixing the scaling relation between cluster mass and SZ signal to a fiducial relation obtained from numerical simulations and calibrated by X-ray observations, we find {sigma}{sub 8} = 0.821 {+-} 0.044 and w = -1.05 {+-} 0.20. These results are consistent with constraints from WMAP 7 plus baryon acoustic oscillations plus type Ia supernoava …

This study seeks to provide policymakers and other stakeholders with actionable information towards a road map for reducing energy consumption cost-effectively. We focus on individual end use equipment types (hereafter referred to as appliance groups) that might be the subject of policies - such as labels, energy performance standards, and incentives - to affect market transformation in the short term, and on high-efficiency technology options that are available today. As the study title suggests, the high efficiency or Business Case scenario is constructed around a model of cost-effective efficiency improvement. Our analysis demonstrates that a significant reduction in energy consumption and emissions is achievable at net negative cost, that is, as a profitable investment for consumers. Net savings are calculated assuming no additional costs to energy consumption such as carbon taxes. Savings relative to the base case as calculated in this way is often referred to as 'economic savings potential'. Chinese energy demand has grown dramatically over the last few decades. While heavy industry still plays a dominant role in greenhouse gas emissions, demand from residential and commercial buildings has also seen rapid growth in percentage terms. In the residential sector this growth is driven by internal migration from the …

Passive and active detection of gamma rays from shielded radioactive materials, including special nuclear materials, is an important task for any radiological emergency response organization. This article reports on the current trends and status of gamma radiation detection objectives and measurement techniques as applied to nonproliferation and radiological emergencies.

The design of solid metal catalysts using theoretical methods has been a long-standing goal in heterogeneous catalysis. Recent developments in methodology and computer technology as well as the establishment of a descriptor-based approach for the analysis of reaction mechanisms and trends across the periodic table allow for the fast screening for new catalytic materials and have lead to first examples of computational discoveries of new materials. The underlying principles of the descriptor-based approach are the existence of relations between the surface electronic structure, adsorption energies and activation barriers that result in volcano-shaped activity plots as function of simple descriptors, such as atomic binding energies or the d-band center. Linear scaling relations have been established between the adsorption energies of hydrogen-containing molecules such as CH{sub x}, NH{sub x}, OH{sub x} and SH{sub x} and the C, N O and S adsorption energies on transition-metal surfaces. Transition-state energies have also been shown to scale linearly with adsorption energies in a similar fashion. Recently, a single transition state scaling relation has been identified for a large number of C-C, C-O, C-N, N-O, N-N, and O-O coupling reactions. The scaling relations provide a powerful tool for the investigation of reaction mechanisms and the prediction …

The development of polarization profiles are the primary reason for the loss of average polarization. Polarization profiles have been parametrized with a Gaussian distribution. We derive the effect of 3-dimensional polarization profiles on the measured polarization in polarimeters, as well as the observed polarization and the figure of merit in single and double spin experiments. Examples from RHIC are provided. The Relativistic Heavy Ion Collider (RHIC) is the only collider of spin polarized protons. During beam acceleration and storage profiles of the polarization P develop, which affect the polarization measured in a polarimeter, and the polarization and figure of merit (FOM) in colliding beam experiments. We calculate these for profiles in all dimensions, and give examples for RHIC. Like in RHIC we call the two colliding beams Blue and Yellow. We use the overbar to designate intensity-weighted averages in polarimeters (e.g. {bar P}), and angle brackets to designate luminosity-weighted averages in colliding beam experiments (e.g. <P>).

As nitric acid molarity is increased, there are two competing phenomena affecting the reactivity of the system. First, there is interaction between each of the 10 wells in the basket-like insert. As the molarity of the nitric acid solution is increased (it moves from 100% water to 100% HNO{sub 3}), the hydrogen atom density decreases by about 80%. However, it remains a relatively efficient moderator. The moderating ratio of nitric acid is about 90% that of water. As the media between the wells is changed from 100% water to 100% nitric acid, the density of the media increases by 50%. A higher density typically leads to a better reflector. However, when the macroscopic scattering cross sections are considered, nitric acid is a much worse reflector than water. The effectiveness of nitric acid as a reflector is about 40% that of water. Since the media between the wells become a worse reflector and still remains an effective moderator, interaction between the wells increases. This phenomenon will cause reactivity to increase as nitric acid molarity increases. The seond phenomenon is due to the moderating ratio changing in the high concentration fissile-nitric acid solution in the 10 wells. Since the wells contain relatively …

The SELEX Collaboration has reported a very large isospin splitting of doubly charmed baryons. We show that this effect would imply that the doubly charmed baryons are very compact. One intriguing possibility is that such baryons have a linear geometry Q-q-Q where the light quark q oscillates between the two heavy quarks Q, analogous to a linear molecule such as carbon dioxide. However, using conventional arguments, the size of a heavy-light hadron is expected to be around 0.5 fm, much larger than the size needed to explain the observed large isospin splitting. Assuming the distance between two heavy quarks is much smaller than that between the light quark and a heavy one, the doubly heavy baryons are related to the heavy mesons via heavy quark-diquark symmetry. Based on this symmetry, we predict the isospin splittings for doubly heavy baryons including {Xi}{sub cc}, {Xi}{sub bb} and {Xi}{sub bc}. The prediction for the {Xi}{sub cc} is much smaller than the SELEX value. On the other hand, the {Xi}{sub bb} baryons are predicted to have an isospin splitting as large as (6.3 {+-} 1.7) MeV. An experimental study of doubly bottomed baryons is therefore very important to better understand the structure of baryons …

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This note details the magnetic measurements and the magnetic center fiducializations that were performed on all of the thirty-six LCLS undulator quadrupoles. Temperature rise, standardization reproducibility, vacuum chamber effects and magnetic center reproducibility measurements are also presented. The Linac Coherent Light Source (LCLS) undulator beam line has 33 girders, each with a LCLS undulator quadrupole which focuses and steers the beam through the beam line. Each quadrupole has main quadrupole coils, as well as separate horizontal and vertical trim coils. Thirty-six quadrupoles, thirty-three installed and three spares were, manufactured for the LCLS undulator system and all were measured to confirm that they met requirement specifications for integrated gradient, harmonics and for magnetic center shifts after current changes. The horizontal and vertical dipole trims of each quadrupole were similarly characterized. Each quadrupole was also fiducialized to its magnetic center. All characterizing measurements on the undulator quads were performed with their mirror plates on and after a standardization of three cycles from -6 to +6 to -6 amps. Since the undulator quadrupoles could be used as a focusing or defocusing magnet depending on their location, all quadrupoles were characterized as focusing and as defocusing quadrupoles. A subset of the undulator quadrupoles were …

In the algorithm presented here, the ME+PS approach to merge samples of tree-level matrix elements into inclusive event samples is combined with the POWHEG method, which includes exact next-to-leading order matrix elements in the parton shower. The advantages of the method are discussed and the quality of its implementation in SHERPA is exemplified by results for e{sup +}e{sup -} annihilation into hadrons at LEP, for deep-inelastic lepton-nucleon scattering at HERA, for Drell-Yan lepton-pair production at the Tevatron and for W{sup +}W{sup -}-production at LHC energies. The simulation of hard QCD radiation in parton-shower Monte Carlos has seen tremendous progress over the last years. It was largely stimulated by the need for more precise predictions at LHC energies where the large available phase space allows additional hard QCD radiation alongside known Standard Model processes or even signals from new physics. Two types of algorithms have been developed, which allow to improve upon the soft-collinear approximations made in the parton shower, such that hard radiation is simulated according to exact matrix elements. In the ME+PS approach [1] higher-order tree-level matrix elements for different final-state jet multiplicity are merged with each other and with subsequent parton shower emissions to generate an inclusive sample. …

Nuclear reaction data play an important role in nuclear reactor, medical, and fundamental science and national security applications. The wealth of information is stored in internally adopted ENDF-6 and EXFOR formats. We present a complete calculation of resonance integrals, Westcott factors, thermal and Maxwellian-averaged cross sections for Z = 1-100 using evaluated nuclear reaction data. The addition of newly-evaluated neutron reaction libraries, and improvements in data processing techniques allows us to calculate nuclear industry and astrophysics parameters, and provide additional insights on all currently available neutron-induced reaction data. Nuclear reaction calculations will be discussed and an overview of the latest reaction data developments will be given.

The theory of rigid body kinematics is used to derive equations that govern the control and measurement of the position and orientation of undulator girders. The equations form the basis of the girder matlab software on the LCLS control system. The equations are linear for small motion and easily inverted as desired. For reference, some relevant girder geometrical data is also given. Equations 6-8 relate the linear potentiometer readings to the motion of the girder. Equations 9-11 relate the cam shaft angles to the motion of the girder. Both sets are easily inverted to either obtain the girder motion from the angles or readings, or, to find the angles and readings that would give a desired motion. The motion of any point on the girder can be calculated by applying either sets of equations to the two cam-planes and extrapolating in the z coordinate using equation 19. The formulation of the equations is quite general and easily coded via matrix and vector methods. They form the basis of the girder matlab software on the LCLS control system.

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The LCLS reference undulator has been measured 22 times during the course of undulator tuning. These measurements provide estimates of various statistical errors. This note gives a summary of the reference undulator measurements and it provides estimates of the undulator tuning errors. We measured the reference undulator many times during the tuning of the LCLS undulators. These data sets give estimates of the random errors in the tuned undulators. The measured trajectories in the reference undulator are stable and straight to within {+-}2 {micro}m. Changes in the phase errors are less than {+-}2 deg between data sets. The phase advance in the cell varies by less than {+-}2 deg between data sets. The rms variation between data sets of the first integral of B{sub x} is 9.98 {micro}Tm, and the rms variation of the second integral of B{sub x} is 17.4 {micro}Tm{sup 2}. The rms variation of the first integral of B{sub y} is 6.65 {micro}Tm, and the rms variation of the second integral of B{sub y} is 12.3 {micro}Tm{sup 2}. The rms variation of the x-position of the fiducialized beam axis is 35 {micro}m in the final production run This corresponds to an rms uncertainty in the K value …

Using density functional theory calculations we show that the adsorption energies for C{sub 2}H{sub x}-type adsorbates on transition metal surfaces scale with each other according to a simple bond order conservation model. This observation generalizes some recently recognized adsorption energy scaling laws for AH{sub x}-type adsorbates to unsaturated hydrocarbons and establishes a coherent simplified description of saturated as well as unsaturated hydrocarbons adsorbed on transition metal surfaces. A number of potential applications are discussed. We apply the model to the dehydrogenation of ethane over pure transition metal catalysts. Comparison with the corresponding full density functional theory calculations shows excellent agreement.

Angle resolved photoemission spectroscopy (ARPES) study on TlBiTe2 and TlBiSe2 from a Thallium-based III-V-VI2 ternary chalcogenides family revealed a single surface Dirac cone at the center of the Brillouin zone for both compounds. For TlBiSe{sub 2}, the large bulk gap ({approx} 200meV) makes it a topological insulator with better mechanical properties than the previous binary 3D topological insualtor family. For TlBiTe{sub 2}, the observed negative bulk gap indicates it as a semi-metal, rather than a narrow gap semi-conductor as conventionally believed; this semi-metality naturally explains its mysteriously small thermoelectric figure of merit comparing to other compounds in the family. Finally, the unique band structures of TlBiTe{sub 2} also suggests it as a candidate for topological superconductors.