Mesoporous silica nanoparticles (MSNs) have attracted great interest for last two decades due to their unique and advantageous structural properties, such as high surface area, pore volume, stable mesostructure, tunable pore size and controllable particle morphology. The robust silica framework provides sites for organic modifications, making MSNs ideal platforms for adsorbents and supported organocatalysts. In addition, the pores of MSNs provide cavities/ channels for incorporation of metal and metal oxide nanoparticle catalysts. These supported metal nanoparticle catalysts benefit from confined local environments to enhance their activity and selectivity for various reactions. Biomass is considered as a sustainable feedstock with potential to replace diminishing fossil fuels for the production of biofuels. Among several strategies, one of the promising methods of biofuel production from biomass is to reduce the oxygen content of the feedstock in order to improve the energy density. This can be achieved by creating C-C bonds between biomass derived intermediates to increase the molecular weight of the final hydrocarbon molecules. In this context, pore size and organic functionality of MSNs are varied to obtain the ideal catalyst for a C-C bond forming reaction: the aldol condensation. The mechanistic aspects of this reaction in supported heterogeneous catalysts are explored. The …

None

Human biospecimens are subjected to collection, processing, and storage that can significantly alter their molecular composition and consistency. These biospecimen preanalytical factors, in turn, influence experimental outcomes and the ability to reproduce scientific results. Currently, the extent and type of information specific to the biospecimen preanalytical conditions reported in scientific publications and regulatory submissions varies widely. To improve the quality of research that uses human tissues, it is crucial that information on the handling of biospecimens be reported in a thorough, accurate, and standardized manner. The Biospecimen Reporting for Improved Study Quality (BRISQ) recommendations outlined herein are intended to apply to any study in which human biospecimens are used. The purpose of reporting these details is to supply others, from researchers to regulators, with more consistent and standardized information to better evaluate, interpret, compare, and reproduce the experimental results. The BRISQ guidelines are proposed as an important and timely resource tool to strengthen communication and publications on biospecimen-related research and to help reassure patient contributors and the advocacy community that their contributions are valued and respected.

FACET is a new facility under construction at the SLAC National Accelerator Laboratory. The FACET beam line is designed to provide 23 GeV tightly focused and compressed electron and positron bunches for beam driven plasma wakefield acceleration research and other experiments. Achieving optimal beam parameters for various experimental conditions requires the optics capability for tuning in a sufficiently wide range. This will be achieved by using optics tuning systems (knobs). Design of such systems for FACET is discussed.

The SUPER-B detector solenoid has a strong 1.5 T field in the Interaction Region (IR) area, and its tails extend over the range of several meters. The main effect of the solenoid field is coupling of the horizontal and vertical betatron motion which must be corrected in order to preserve the small design beam size at the Interaction Point. The additional effects are orbit and dispersion caused by the angle between the solenoid and beam trajectories. The proposed correction system provides local compensation of the solenoid effects independently for each side of the IR. It includes 'bucking' solenoids to remove the solenoid field tails and a set of skew quadrupoles, dipole correctors and anti-solenoids to cancel linear perturbations to the optics. Details of the correction system are presented.

We investigate the nature of the mass-metallicity (M-Z) relation for long gamma-ray burst (LGRB) host galaxies. Recent studies suggest that the M-Z relation for local LGRB host galaxies may be systematically offset towards lower metallicities relative to the M-Z relation defined by the general star forming galaxy (SDSS) population. The nature of this offset is consistent with suggestions that low metallicity environments may be required to produce high mass progenitors, although the detection of several GRBs in high-mass, high-metallicity galaxies challenges the notion of a strict metallicity cut-off for host galaxies that are capable of producing GRBs. We show that the nature of this reported offset may be explained by a recently proposed anti-correlation between the star formation rate (SFR) and the metallicity of star forming galaxies. If low metallicity galaxies produce more stars than their equally massive, high-metallicity counterparts, then transient events that closely trace the SFR in a galaxy would be more likely to be found in these low metallicity, low mass galaxies. Therefore, the offset between the GRB and SDSS defined M-Z relations may be the result of the different methods used to select their respective galaxy populations, with GRBs being biased towards low metallicity, high SFR, …

The U.S. Department of Energy's (DOE) Office of River Protection (ORP) is responsible for the retrieval, treatment, immobilization, and disposal of Hanford's tank waste. Currently there are approximately 56 million gallons of highly radioactive mixed wastes awaiting treatment. A key aspect of the River Protection Project (RPP) cleanup mission is to construct and operate the Waste Treatment and Immobilization Plant (WTP). The WTP will separate the tank waste into high-level and low-activity waste (LAW) fractions, both of which will subsequently be vitrified. The projected throughput capacity of the WTP LAW Vitrification Facility is insufficient to complete the RPP mission in the time frame required by the Hanford Federal Facility Agreement and Consent Order, also known as the Tri-Party Agreement (TPA), i.e. December 31, 2047. Therefore, Supplemental Treatment is required both to meet the TPA treatment requirements as well as to more cost effectively complete the tank waste treatment mission. The Supplemental Treatment chosen will immobilize that portion of the retrieved LAW that is not sent to the WTP's LAW Vitrification facility into a solidified waste form. The solidified waste will then be disposed on the Hanford site in the Integrated Disposal Facility (IDF). In addition, the WTP LAW Vitrification facility …

N/A

We have discovered a possible "natural fueling" mechanism in tokamak fusion reactors using large scale gyrokinetic turbulence simulation. In the presence of a heat flux dominated tokamak plasma, cold ions naturally pinch radially inward. If cold DT fuel is introduced near the edge using shallow pellet injection, the cold fuel will pinch inward, at the expense of hot helium ash going radially outward. By adjusting the cold DT fuel concentration, the core DT density profiles can be maintained. We have also shown that cold source ions from edge recycling of cold neutrals are pinched radially inward. This mechanism may be important for fully understanding the edge pedestal buildup after an ELM crash. Work includes benchmarking the gyrokinetic turbulence codes in the electromagnetic regime. This includes cyclone base case parameters with an increasing plasma beta. The code comparisons include GEM, GYRO and GENE. There is good linear agreement between the codes using the Cyclone base case, but including electromagnetics and scanning the plasma beta. All the codes have difficulty achieving nonlinear saturation as the kinetic ballooning limit is approached. GEM does not saturate well when beta gets above about 1/2 of the ideal ballooning limit. We find that the lack of …

A low temperature waste form known as Cast Stone is being considered to provide supplemental Low Activity Waste (LAW) immobilization capacity for the Hanford site. Formulation of Cast Stone at high sodium concentrations is of interest since a significant reduction in the necessary volume of Cast Stone and subsequent disposal costs could be achieved if an acceptable waste form can be produced with a high sodium molarity salt solution combined with a high water to premix (or dry blend) ratio. The objectives of this study were to evaluate the factors involved with increasing the sodium concentration in Cast Stone, including production and performance properties and the retention and release of specific components of interest. Three factors were identified for the experimental matrix: the concentration of sodium in the simulated salt solution, the water to premix ratio, and the blast furnace slag portion of the premix. The salt solution simulants used in this study were formulated to represent the overall average waste composition. The cement, blast furnace slag, and fly ash were sourced from a supplier in the Hanford area in order to be representative. The test mixes were prepared in the laboratory and fresh properties were measured. Fresh density increased …

We have searched for 14.4 keV solar axions or more general axion-like particles (ALPs), that may be emitted in the M1 nuclear transition of 57Fe, by using the axion-to-photon conversion in the CERN Axion Solar Telescope (CAST) with evacuated magnet bores (Phase I). From the absence of excess of the monoenergetic X-rays when the magnet was pointing to the Sun, we set model-independent constraints on the coupling constants of pseudoscalar particles that couple to two photons and to a nucleon g{sub ay}|-1.19g{sub aN}{sup 0}+g{sub aN}{sup 3}| < 1.36 x 10{sup -16} GeV{sup -1} for ma < 0.03 eV at the 95% confidence level.

Economics is a key factor for application of organic light emitting diodes (OLED) in general lighting relative to OLED flat panel displays that can handle high cost materials such as indium tin oxide (ITO) or Indium zinc oxide (IZO) as the transparent conducting oxide (TCO) on display glass. However, for OLED lighting to penetrate into general illumination, economics and sustainable materials are critical. The issues with ITO have been documented at the DOE SSL R&D and Manufacturing workshops for the last 5 years and the issue is being exacerbated by export controls from China (one of the major sources of elemental indium). Therefore, ITO is not sustainable because of the fluctuating costs and the United States (US) dependency on other nations such as China. Numerous alternatives to ITO/IZO are being evaluated such as Ag nanoparticles/nanowires, carbon nanotubes, graphene, and other metal oxides. Of these other metal oxides, doped zinc oxide has attracted a lot of attention over the last 10 years. The volume of zinc mined is a factor of 80,000 greater than indium and the US has significant volumes of zinc mined domestically, resulting in the ability for the US to be self-sufficient for this element that can be …

The compact Wedge Range Filter (WRF) proton spectrometer was developed for OMEGA and transferred to the National Ignition Facility (NIF) as a National Ignition Campaign (NIC) diagnostic. The WRF measures the spectrum of protons from D-{sup 3}He reactions in tuning-campaign implosions containing D and {sup 3}He gas; in this work we report on the first proton spectroscopy measurement on the NIF using WRFs. The energy downshift of the 14.7-MeV proton is directly related to the total {rho}R through the plasma stopping power. Additionally, the shock proton yield is measured, which is a metric of the final merged shock strength.

The particle-time-of-flight (pTOF) diagnostic, fielded alongside a Wedge Range-Filter (WRF) proton spectrometer, will provide an absolute timing for the shock-burn weighted {rho}R measurements that will validate the modeling of implosion dynamics at the National Ignition Facility (NIF). In the first phase of the project, pTOF has recorded accurate bang times in cryogenic DT, DT-Exploding Pusher and D{sup 3}He implosions using DD or DT neutrons with an accuracy better than {+-}70 ps. In the second phase of the project, a deflecting magnet will be incorporated into the pTOF design for simultaneous measurements of shock- and compression-bang times in D{sup 3}He-filled surrogate implosions using D{sup 3}He protons and DD-neutrons, respectively.

We report high-level ab initio calculations and single-photon ionization mass spectrometry study of ionization of adenine (A), thymine (T), cytosine (C) and guanine (G). For thymine and adenine, only the lowest-energy tautomers were considered, whereas for cytosine and guanine we characterized five lowest-energy tautomeric forms. The first adiabatic and several vertical ionization energies were computed using equation-of-motion coupled-cluster method for ionization potentials with single and double substitutions. Equilibrium structures of the cationic ground states were characterized by DFT with the {omega}B97X-D functional. The ionization-induced geometry changes of the bases are consistent with the shapes of the corresponding molecular orbitals. For the lowest-energy tautomers, the magnitude of the structural relaxation decreases in the following series G > C > A > T, the respective relaxation energies being 0.41, 0.32, 0.25 and 0.20 eV. The computed adiabatic ionization energies (8.13, 8.89, 8.51-8.67 and 7.75-7.87 eV for A,T,C and G, respectively) agree well with the onsets of the photoionization efficiency (PIE) curves (8.20 {+-} 0.05, 8.95 {+-} 0.05, 8.60 {+-} 0.05 and 7.75 {+-} 0.05 eV). Vibrational progressions for the S{sub 0}-D{sub 0} vibronic bands computed within double-harmonic approximation with Duschinsky rotations are compared with previously reported experimental photoelectron spectra.

An efficient, cost-effective hydrogen storage system is a key enabling technology for the widespread introduction of hydrogen fuel cells to the domestic marketplace. Air Products, an industry leader in hydrogen energy products and systems, recognized this need and responded to the DOE 'Grand Challenge' solicitation (DOE Solicitation DE-PS36-03GO93013) under Category 1 as an industry partner and steering committee member with the National Renewable Energy Laboratory (NREL) in their proposal for a center-of-excellence on Carbon-Based Hydrogen Storage Materials. This center was later renamed the Hydrogen Sorption Center of Excellence (HSCoE). Our proposal, entitled 'Designing Microporous Carbons for Hydrogen Storage Systems,' envisioned a highly synergistic 5-year program with NREL and other national laboratory and university partners.

Secondary Ion Mass Spectrometry (SIMS) is used for elemental and isotopic analysis of solid samples. The greatest strength of SIMS is the ability to analyze very small areas (as small as 50 nm using the CAMECA NanoSIMS, for example) and to generate high-spatial resolution maps of the distribution of elements and isotopes within the sample. The measurement of the isotopic composition of sample is usually straightforward, only requiring the analysis of the sample and that of an isotopic reference material for determination of the mass bias of the instrument. Quantification of elements, however, involves the analysis of matrix matched standards for the determination of the relative sensitivity factor (a function of both the element to be analyzed and the matrix). SIMS is commonly used in nuclear forensics for exploring the heterogeneity of the material on fine spatial scale.

None

The uncertainty in setting the renormalization scale in finite-order perturbative QCD predictions using standard methods substantially reduces the precision of tests of the Standard Model in collider experiments. It is conventional to choose a typical momentum transfer of the process as the renormalization scale and take an arbitrary range to estimate the uncertainty in the QCD prediction. However, predictions using this procedure depend on the choice of renormalization scheme, leave a non-convergent renormalon perturbative series, and moreover, one obtains incorrect results when applied to QED processes. In contrast, if one fixes the renormalization scale using the Principle of Maximum Conformality (PMC), all non-conformal {l_brace}{beta}{sub i}{r_brace}-terms in the perturbative expansion series are summed into the running coupling, and one obtains a unique, scale-fixed, scheme-independent prediction at any finite order. The PMC renormalization scale {mu}{sub R}{sup PMC} and the resulting finite-order PMC prediction are both to high accuracy independent of choice of the initial renormalization scale {mu}{sub R}{sup init}, consistent with renormalization group invariance. Moreover, after PMC scale-setting, the n!-growth of the pQCD expansion is eliminated. Even the residual scale-dependence at fixed order due to unknown higher-order {l_brace}{beta}{sub i}{r_brace}-terms is substantially suppressed. As an application, we apply the PMC procedure to obtain …

In cyanobacteria CO2 fixation is localized in a special proteinaceous organelle, the carboxysome. The CO2 fixation enzymes are encapsulated by a selectively permeable protein shell. By structurally and functionally characterizing subunits of the carboxysome shell and the encapsulated proteins, we hope to understand what regulates the shape, assembly and permeability of the shell, as well as the targeting mechanism and organization of the encapsulated proteins. This knowledge will be used to enhance CO2 fixation in both cyanobacteria and plants through synthetic biology. The same strategy can also serve as a template for the production of modular synthetic bacterial organelles. Our research is conducted using a variety of techniques such as genomic sequencing and analysis, transcriptional regulation, DNA synthesis, synthetic biology, protein crystallization, Small Angle X-ray Scattering (SAXS), protein-protein interaction assays and phenotypic characterization using various types of cellular imaging, e.g. fluorescence microscopy, Transmission Electron Microscopy (TEM), and Soft X-ray Tomography (SXT).

Indiana University’s SWIM activities have primarily been in three areas. All are completed, but we are continuing to work on two of them because refinements are useful to both DoE laboratories and the high performance computing community.

The ultimate objective of this work was to eliminate approximately 30% of the machining performed in typical automotive engine and transmission plants by using thread forming fasteners in as-cast holes of aluminum and magnesium cast components. The primary issues at the source of engineers’ reluctance to implementing thread forming fasteners in lightweight castings are: * Little proof of consistency of clamp load vs. input torque in either aluminum or magnesium castings. * No known data to understand the effect on consistency of clamp load as casting dies wear. The clamp load consistency concern is founded in the fact that a portion of the input torque used to create clamp load is also used to create threads. The torque used for thread forming may not be consistent due to variations in casting material, hole size and shape due to tooling wear and process variation (thermal and mechanical). There is little data available to understand the magnitude of this concern or to form the basis of potential solutions if the range of clamp load variation is very high (> +/- 30%). The range of variation that can be expected in as-cast hole size and shape over the full life cycle of a …

Since current technologies for capturing CO{sub 2} to fight global climate change are still too energy intensive, there is a critical need for development of new materials that can capture CO{sub 2} reversibly with acceptable energy costs. Accordingly, solid sorbents have been proposed to be used for CO{sub 2} capture applications through a reversible chemical transformation. By combining thermodynamic database mining with first principles density functional theory and phonon lattice dynamics calculations, a theoretical screening methodology to identify the most promising CO{sub 2} sorbent candidates from the vast array of possible solid materials has been proposed and validated. The calculated thermodynamic properties of different classes of solid materials versus temperature and pressure changes were further used to evaluate the equilibrium properties for the CO{sub 2} adsorption/desorption cycles. According to the requirements imposed by the pre- and post- combustion technologies and based on our calculated thermodynamic properties for the CO{sub 2} capture reactions by the solids of interest, we were able to screen only those solid materials for which lower capture energy costs are expected at the desired pressure and temperature conditions. Only those selected CO{sub 2} sorbent candidates were further considered for experimental validations. The ab initio thermodynamic technique has …

The successful operation of accelerator cavities has to satisfy both rf and mechanical requirements. It is highly desirable that electromagnetic, thermal and structural effects such as cavity wall heating and Lorentz force detuning in superconducting rf cavities can be addressed in an integrated analysis. Based on the SLAC parallel finite-element code infrastructure for electromagnetic modeling, a novel multi-physics analysis tool has been developed to include additional thermal and mechanical effects. The parallel computation enables virtual prototyping of accelerator cavities on computers, which would substantially reduce the cost and time of a design cycle. The multi-physics tool is applied to the LCLS rf gun for electromagnetic, thermal and structural analyses.