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At least 685 records · Page 38

Absence of Sum Frequency Generation in Support of Orthorhombic Symmetry of α-Chitin

The native polymorphic structures of chitin, namely α- and β-chitin, were studied with X-ray diffraction (XRD), infrared and Raman spectroscopies, and sum-frequency generation (SFG) vibrational spectroscopy. The currently presented model of α-chitin crystal based on X-ray and electron diffraction study has an antiparallel chain arrangement imposed by the orthorhombic symmetry in contrast to parallel chain arrangements in β-chitin and native cellulose; yet, the natural occurrence of antiparallel chain arrangement for α-chitin is controversial to widely accepted biosynthetic mechanisms for structural polysaccharides such as chitin and cellulose, where chains are successively polymerized and crystallized in a unidirectional way. We compared the SFG signals among samples with similar crystallinity, morphology, and textures but differing in allomorphs. The SFG signal from α-chitin was ~40-fold weaker compared to β-chitin having a similar lateral dimension. The strong SFG signals arising from β-chitin can be explained by a net polar ordering of parallel packed chains. These results strongly supports the antiparallel chain orientation and high symmetry (orthorhombic) of α-chitin suggested by diffraction analysis.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

Targeted Peptide Measurements in Biology and Medicine: Best Practices for Mass Spectrometry-based Assay Development Using a Fit-for-Purpose Approach

Adoption of targeted mass spectrometry (MS) approaches such as multiple reaction monitoring (MRM) to study biological and biomedical questions is well underway in the proteomics community. Successful application depends on the ability to generate reliable assays that uniquely and confidently identify target peptides in a sample. Unfortunately, there is a wide range of criteria being applied to say that an assay has been successfully developed. There is no consensus on what criteria are acceptable and little understanding of the impact of variable criteria on the quality of the results generated. Publications describing targeted MS assays for peptides frequently do not contain sufficient information for readers to establish confidence that the tests work as intended or to be able to apply the tests described in their own labs. Guidance must be developed so that targeted MS assays with established performance can be made widely distributed and applied by many labs worldwide. To begin to address the problems and their solutions, a workshop was held at the National Institutes of Health with representatives from the multiple communities developing and employing targeted MS assays. Participants discussed the analytical goals of their experiments and the experimental evidence needed to establish that the assays they develop work as intended and are achieving the required levels of performance. Using this “fit-for-purpose” approach, the group defined three tiers of assays distinguished by their performance and extent of analytical characterization. Computational and statistical tools useful for the analysis of targeted MS results were described. Participants also detailed the information that authors need to provide in their manuscripts to enable reviewers and readers to clearly understand what procedures were performed and to evaluate the reliability of the peptide or protein quantification measurements reported. This paper presents a summary of the meeting and recommendations. Molecular & Cellular Proteomics 13: 10.1074/mcp.M113.036095, 907–917, 2014.

Environmental Molecular Sciences Laboratory↗

Genetic Monitoring of Threatened Chinook Salmon Populations: Estimating Introgression of Nonnative Hatchery Stocks and Temporal Genetic Changes

Abstract Conservation efforts aimed at Pacific salmon (Oncorhynchus spp.) populations have frequently utilized artificial propagation in an attempt to increase fish abundance. However, this approach carries the risk of unwanted changes in the genetic characteristics of the target population and perhaps others that might incidentally be affected. We used genetic monitoring techniques to estimate the amount of introgression that has occurred from nonnative hatchery stocks into native populations and to determine the extent of genetic changes that have occurred in association with supplementation efforts over the past 20–50 years in Snake River Chinook Salmon O. tshawytscha populations from northeastern Oregon. A total of 4,178 fish from 13 populations were genotyped for 12 microsatellite DNA loci. Expected heterozygosity values for each sample ranged from 0.707 to 0.868. Estimates of the effective number of breeders per year in the naturally spawning populations ranged from 20.6 to 459.1, whereas in the hatchery populations they ranged from 33.8 to 1,118.8. We found that introgression from the Rapid River Hatchery stock was particularly noticeable in the early 1990s but that it appears to have had a substantial effect on only two of the native populations (Lookingglass Creek and the upper Grande Ronde River) despite the ample opportunities for introgression to occur. All seven of the native populations sampled have maintained their levels of within-population genetic diversity throughout the sampling period. Overall, this region's supplementation efforts appear to have had a minimal effect on the genetic diversity of its Chinook Salmon populations. Received October 9, 2012; accepted March 25, 2013

Van Doornik, Donald M.↗

Electron and photon energy calibration with the ATLAS detector using 2015–2016 LHC proton-proton collision data

This paper presents the electron and photon energy calibration obtained with the ATLAS detector using about 36 fb –1 of LHC proton-proton collision data recorded at √s = 13 TeV in 2015 and 2016. The different calibration steps applied to the data and the optimization of the reconstruction of electron and photon energies are discussed. The absolute energy scale is set using a large sample of Z boson decays into electron-positron pairs. The systematic uncertainty in the energy scale calibration varies between 0.03% to 0.2% in most of the detector acceptance for electrons with transverse momentum close to 45 GeV . For electrons with transverse momentum of 10 GeV the typical uncertainty is 0.3% to 0.8% and it varies between 0.25% and 1% for photons with transverse momentum around 60 GeV . Validations of the energy calibration with J/ψ → e + e – decays and radiative Z boson decays are also presented.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗

Authentication controversies and impactite petrography of the New Quebec Crater

The literature reports that led to the current acceptance of New Quebec Crater (Chubb Crater) as an authentic impact crater are reviewed, and it is noted that, for reasons that are not entirely clear, a meteoritic origin for the New Quebec Crater achieved wider acceptance at an earlier data than for the Lake Bosumtwi Crater, for which petrographic and chemical evidence is more abundant and compelling. The petrography of two impact melt samples from the New Quebec Crater was investigated, and new evidence is obtained on the degrees of shock metamorphism affecting the accessory minerals such as apatite, sphene, magnetite, and zircon.

Marvin, Ursula B.↗

Automation of reverse engineering process in aircraft modeling and related optimization problems

During the year of 1994, the engineering problems in aircraft modeling were studied. The initial concern was to obtain a surface model with desirable geometric characteristics. Much of the effort during the first half of the year was to find an efficient way of solving a computationally difficult optimization model. Since the smoothing technique in the proposal 'Surface Modeling and Optimization Studies of Aerodynamic Configurations' requires solutions of a sequence of large-scale quadratic programming problems, it is important to design algorithms that can solve each quadratic program in a few interactions. This research led to three papers by Dr. W. Li, which were submitted to SIAM Journal on Optimization and Mathematical Programming. Two of these papers have been accepted for publication. Even though significant progress has been made during this phase of research and computation times was reduced from 30 min. to 2 min. for a sample problem, it was not good enough for on-line processing of digitized data points. After discussion with Dr. Robert E. Smith Jr., it was decided not to enforce shape constraints in order in order to simplify the model. As a consequence, P. Dierckx's nonparametric spline fitting approach was adopted, where one has only one control parameter for the fitting process - the error tolerance. At the same time the surface modeling software developed by Imageware was tested. Research indicated a substantially improved fitting of digitalized data points can be achieved if a proper parameterization of the spline surface is chosen. A winning strategy is to incorporate Dierckx's surface fitting with a natural parameterization for aircraft parts. The report consists of 4 chapters. Chapter 1 provides an overview of reverse engineering related to aircraft modeling and some preliminary findings of the effort in the second half of the year. Chapters 2-4 are the research results by Dr. W. Li on penalty functions and conjugate gradient methods for quadratic programming problems.

Li, W.↗

A Vision for the Exploration of Mars: Robotic Precursors Followed by Humans to Mars Orbit in 2033

The reformulation of the Mars program gives NASA a rare opportunity to deliver a credible vision in which humans, robots, and advancements in information technology combine to open the deep space frontier to Mars. There is a broad challenge in the reformulation of the Mars exploration program that truly sets the stage for: 'a strategic collaboration between the Science Mission Directorate (SMD), the Human Exploration and Operations Mission Directorate (HEOMD) and the Office of the Chief Technologist, for the next several decades of exploring Mars'.Any strategy that links all three challenge areas listed into a true long term strategic program necessitates discussion. NASA's SMD and HEOMD should accept the President's challenge and vision by developing an integrated program that will enable a human expedition to Mars orbit in 2033 with the goal of returning samples suitable for addressing the question of whether life exists or ever existed on Mars

Sellers, Piers J.↗

Enhanced configurational sampling with hybrid non-equilibrium molecular dynamics–Monte Carlo propagator

Molecular dynamics (MD) trajectories based on classical equations of motion can be used to sample the configurational space of complex molecular systems. However, brute-force MD often converges slowly due to the ruggedness of the underlying potential energy surface. Several schemes have been proposed to address this problem by effectively smoothing the potential energy surface. However, in order to recover the proper Boltzmann equilibrium probability distribution, these approaches must then rely on statistical reweighting techniques or generate the simulations within a Hamiltonian tempering replica-exchange scheme. The present work puts forth a novel hybrid sampling propagator combining Metropolis-Hastings Monte Carlo (MC) with proposed moves generated by non-equilibrium MD (neMD). This hybrid neMD-MC propagator comprises three elementary elements: (i) an atomic system is dynamically propagated for some period of time using standard equilibrium MD on the correct potential energy surface; (ii) the system is then propagated for a brief period of time during what is referred to as a “boosting phase,” via a time-dependent Hamiltonian that is evolved toward the perturbed potential energy surface and then back to the correct potential energy surface; (iii) the resulting configuration at the end of the neMD trajectory is then accepted or rejected according to a Metropolis criterion before returning to step 1. A symmetric two-end momentum reversal prescription is used at the end of the neMD trajectories to guarantee that the hybrid neMD-MC sampling propagator obeys microscopic detailed balance and rigorously yields the equilibrium Boltzmann distribution. The hybrid neMD-MC sampling propagator is designed and implemented to enhance the sampling by relying on the accelerated MD and solute tempering schemes. It is also combined with the adaptive biased force sampling algorithm to examine. Illustrative tests with specific biomolecular systems indicate that the method can yield a significant speedup.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

Building Toxic Metal Characterization and Decontamination Report: Area 6, Building 914

The purpose of this report is to outline the toxic metal characterization and decontamination efforts in Area 6, Building 914. This includes the initial building inspection, the hotspot sampling, results/findings, building cleanup, and the verification sampling. Building 914 is a steel light frame building that was constructed in 1992. It is about 16,454 square feet, and five employees are assigned to this building. According to the building's floor plan blueprints, it could be inferred that this building was once a Wiremen/Lineman shop. In 2002-2004, the National Nuclear Security Administration Nevada Site Office embarked on a broad characterization of beryllium (Be) surface concentrations throughout the North Las Vegas Facility, the Nevada National Security Site (NNSS), and ancillary facilities like the Special Technologies Laboratory, Remote Sensing Laboratory, etc. Building 914 was part of this characterization. The results of the 2002 study illustrated that the metal housekeeping limits were within acceptable limits and from a Be standpoint, the building was determined to be fit for occupancy. On March 2, 2011, based on a request from Building 914 users, National Security Technologies, LLC (NSTec) Industrial Hygiene (IH) collected bulk samples from the southwest corner of Building 914 at heights above 6 feet where black dust had been noticed on this particular wall. IH conducted surface swipe sampling of the area and analyzed the samples for toxic metals, namely, beryllium (Be), cadmium (Cd), chromium (Cr), lead (Pb), and manganese (Mn). The sample results indicated values two to four times above the housekeeping threshold for Be, Cd, Cr, Pb, and Mn. Subsequently, the facility was closed and posted; the necessary personnel were notified; and controls were instituted for ingress and egress of the building. On March 17, 2011, IH performed an extensive sampling event involving the entire warehouse in accordance with NSTec Organization Procedure OP-P250.004, Sampling Procedures. Analysis of the results from this exercise illustrated that toxic metal contamination was ubiquitous throughout the warehouse section of this building but did not extend into the office, restroom, and break room areas. On March 22, 2011, a planning meeting was held with Environment, Safety, Health & Quality management; Operations & Infrastructure (O&I) mangement; Facility Management; Occupational Medicine; O&I Operations; and IH. After a brief discussion concerning the salient facts of the surface sample results, it was agreed that the facility and its contents required cleaning. The facility would then be re-sampled to verify cleanliness and suitability for re-occupancy. On April 18, 2011, warehouse cleanup activites began. On July 5, 2011, upon receipt of the results from the last cleaned section, the cleanup operations were concluded. The building was statistically determined to be clean; thus, it could be reoccupied and the warehouse operations could resume immediately.

54 ENVIRONMENTAL SCIENCES↗

Advances in detection for neutron reflectometry with time-resolved imaging detectors

Thermal neutron detection in neutron scattering science is a challenging endeavour due to a limited number of technologies which are sensitive to these weakly interacting particles. While many improvements to conventional detectors are underway at various facilities, there is a great opportunity to make a leap in performance by combining the spatial resolution benefits of imaging and the temporal resolution and background discrimination of event-driven radiation detectors. This idea has been realized by using a neutron sensitive scintillator read out by a single-photon sensitive camera based on a Timepix3 ASIC. We demonstrate how such data-driven imaging sensors can enable unprecedented performance in neutron reflectometry using the ASTERIX instrument at the Los Alamos Neutron Scattering Center. Several samples were measured with both the new and a conventional 3 He detector systems. The results from this work demonstrate that these imaging based systems can satisfy performance parameters for the future QIKR reflectometer to be built at the Second Target Station at Oak Ridge National Laboratory. Further improvements to the detector are already underway which will allow streamlined and expedited experiments. We demonstrate at least a two order of magnitude increase in detection rate at an acceptable dead time and introduce a new way of tuning the detector efficiency using light collecting optics to accommodate highly intense direct beams which cannot be measured with any current detectors without severe attenuation. This will allow measurements of complete reflectometry profiles and using a single sample measurement combined with fewer direct beam calibration measurements on QIKR and potentially other reflectometers.

36 MATERIALS SCIENCE↗

OPTIMAL TIME-SERIES SELECTION OF QUASARS

We present a novel method for the optimal selection of quasars using time-series observations in a single photometric bandpass. Utilizing the damped random walk model of Kelly et al., we parameterize the ensemble quasar structure function in Sloan Stripe 82 as a function of observed brightness. The ensemble model fit can then be evaluated rigorously for and calibrated with individual light curves with no parameter fitting. This yields a classification in two statistics-one describing the fit confidence and the other describing the probability of a false alarm-which can be tuned, a priori, to achieve high quasar detection fractions (99% completeness with default cuts), given an acceptable rate of false alarms. We establish the typical rate of false alarms due to known variable stars as {approx}<3% (high purity). Applying the classification, we increase the sample of potential quasars relative to those known in Stripe 82 by as much as 29%, and by nearly a factor of two in the redshift range 2.5 < z < 3, where selection by color is extremely inefficient. This represents 1875 new quasars in a 290 deg{sup 2} field. The observed rates of both quasars and stars agree well with the model predictions, with >99% of quasars exhibiting the expected variability profile. We discuss the utility of the method at high redshift and in the regime of noisy and sparse data. Our time-series selection complements well-independent selection based on quasar colors and has strong potential for identifying high-redshift quasars for Baryon Acoustic Oscillations and other cosmology studies in the LSST era.

79 ASTRONOMY AND ASTROPHYSICS↗

Statistical Framework for Planning a Shelf Life Program with Binary Performance Data

This document outlines a statistical framework for establishing a shelf-life program for components whose performance is measured by a binary response, usually ‘pass’ or ‘fail.’ The approach applies to both single measurement devices and repeated measurement devices. The high-level objective of these plans is to quickly detect any sizeable increase in fraction defective as the product ages. The statistical approach is to choose a sample size and monitoring technique that alarms when the fraction defective increases to an unacceptably high level, but does not alarm when the process is at nominal. The nominal (acceptable) fraction defective is used, and an increased fraction defective (unacceptable) is assumed as part of the control chart design. The control chart recommended for this problem is the Bernoulli Cumulative Sum (CUSUM) control chart.

97 MATHEMATICS AND COMPUTING↗

Sampling stratospheric aerosols with impactors

Derivation of statistically significant size distributions from impactor samples of rarefield stratospheric aerosols imposes difficult sampling constraints on collector design. It is shown that it is necessary to design impactors of different size for each range of aerosol size collected so as to obtain acceptable levels of uncertainty with a reasonable amount of data reduction.

Oberbeck, Verne R.↗

Gamma-ray monitoring of AGN and galactic black hole candidates by the Gamma-Ray Observatory

The Burst and Transient Spectroscopy Experiment (BATSE) on the Compton Gamma-Ray Observatory has a powerful capability to provide nearly uninterrupted monitoring in the 25 keV-10 MeV range of both AGN and Galactic black hole candidates such as Cygnus X-1, using the occultation of cosmic sources by the Earth. Progress in background modeling indicates that the data accept region, or fit window tau, around the occultation step can be substantially increased over that conservatively assumed in earlier estimates of BATSE's Earth occultation sensitivity. We show samples of large-tau fits to background and source edges. As a result we expect to be able to perform long-term monitoring of Cygnus X-1 and many of the brighter AGN for the duration of the CGRO mission.

Wheaton, Wm. A.↗

Certifying Acoustic Emission for the Crack Inspection of Integrated Pressure Components

To address the limitations of other nondestructive evaluation (NDE) methods on integrated components due to access constraints, a novel Acoustic Emission (AE) pressure vessel health test was developed in accordance with ASME BPVC.V Article 12. This test was then validated using notched Ti-6Al-4V panels taken to a stress level equivalent to 1.1 times the Maximum Allowable Working Pressure (MAWP) of a flight pressure vessel. The assessment involved utilizing JSC small sample Probability of Detection (POD) calculations, which represents the initial step towards obtaining flight certification for an NDE technique. A robust filtering technique that specifically identifies crack growth was formulated with the assistance of industry partners. This detection method exhibited superior detection ability compared to other NDE methods or microscopy. Within industry, the presence of a group of triangulated energetic crack-like indications typically leads to supplemental inspection or the failure of a tank. The experimental results confirm that this approach, commonly applied to more robust tanks, can be viably extended to integrated aerospace pressure components in scenarios where components can be subjected to pressures up to 1.1 times the MAWP. The testing process encountered delays due to sensor delivery and panel fabrication. Thus far, samples with crack initiators have shown energy levels 10 times higher than blunted controls. This suggests a trend where high individual and total cluster energy could be employed as acceptance criteria. Moreover, the cumulative energy of clusters might serve as a foundation for estimating crack sizes; however, this aspect requires further assessment and localized supplemental inspections are preferred.

certifying↗

Verification study of thorium cross section in MVP calculation of thorium based fuel core using experimental data

Considering the importance of thorium data and concerning about the accuracy of Th-232 cross section library, a series of experiments of thorium critical core carried out at KUCA facility of Kyoto Univ. Research Reactor Inst. have been analyzed. The core was composed of pure thorium plates and 93% enriched uranium plates, solid polyethylene moderator with hydro to U-235 ratio of 140 and Th-232 to U-235 ratio of 15.2. Calculations of the effective multiplication factor, control rod worth, reactivity worth of Th plates have been conducted by MVP code using JENDL-4.0 library [1]. At the experiment site, after achieving the critical state with 51 fuel rods inserted inside the reactor, the measurements of the reactivity worth of control rod and thorium sample are carried out. By comparing with the experimental data, the calculation overestimates the effective multiplication factor about 0.90%. Reactivity worth of the control rods evaluation using MVP is acceptable with the maximum discrepancy about the statistical error of the measured data. The calculated results agree to the measurement ones within the difference range of 3.1% for the reactivity worth of one Th plate. From this investigation, further experiments and research on Th-232 cross section library need to be conducted to provide more reliable data for thorium based fuel core design and safety calculation. (authors)

22 GENERAL STUDIES OF NUCLEAR REACTORS↗

Micro arc oxidation of aluminum for nuclear applications

Dry cask storage and transport of used (spent) nuclear fuel rely upon the basket and shell of the cask to transfer the decay heat from the fuel assemblies. Cask licensees have considered the use of light metal (aluminum) oxidation to enhance the emissivity of aluminum alloy or aluminum based Metal Matrix Composites (MMC) used in the cask basket. However, traditional anodization techniques suffer from issues that make fabrication and regulatory acceptance problematic. The Micro Arc Oxidation (MAO) technology overcomes the problems associated with traditional anodization in the production of consistent, uniform and reliable high emissivity coatings of aluminum alloys. Samples of AA 2219 and an aluminum-based MMC were treated using a proprietary MAO process and subjected to a number of tests to confirm suitability of the coated material. The treated material was inspected using macro photography and Scanning Electron Microscopy (SEM). A consistent, uniform black, porous surface with a typical surface roughness of Ra = 7-8 μm was observed. Emissivity of treated surfaces with thicknesses ranging from 24 microns to 40 microns was measured using an integrating sphere. In all cases, the emissivity coefficient at room temperature in the ranges of 400 to 700 nanometers and 1000 to 1650 nanometers was above 0.8, reaching 0.94 depending on the thickness. The MAO process yield was tested by coating 400 spent fuel basket components to ensure a minimum specified thickness. 97% of the tested points met or exceeded the minimum thickness required. The defect density was very low and 100% of the components met the quality assurance criteria. In-service surface performance was tested by exposing the treated surface to a number of high temperature environments (air, vacuum, nitrogen) and thermal cycling in air. In all cases, the surface remained unchanged. Test samples were exposed to 90 Celsius degrees borated and demineralized water for 48 hours with no change to the sample treated surface. Finally, tests sample were exposed to 60 C. degrees borated water for 168 hours with no change to the sample treated surface. MAO technology appears to be a viable method to provide consistent, durable, and high emissivity coatings, that can be used in the fabrication and licensing of dry storage/transportation casks.

36 MATERIALS SCIENCE↗

Integrated Waste Feed Qualification Program for Direct LAW Feed to WTP - 16421

The Hanford Tank Waste Treatment and Immobilization Plant (WTP) is a one-of-a-kind facility being designed and constructed for DOE by Bechtel National, Inc. (BNI) and principal subcontractor URS, to process and vitrify radioactive waste stored in underground tanks at the Hanford Site. The Tank Operations Contractor (TOC), Washington River Protection Solutions (WRPS), has the responsibility to retrieve, stage, pretreat, and deliver feed directly to the WTP Low Activity Waste (LAW) Vitrification Facility. The Direct Feed LAW (DFLAW) scenario is being considered by DOE as a strategy to treat Hanford tank wastes as soon as practicable. Extensive planning is underway by One System, an effort with joint participation by WTP and TOC personnel. The initial focus of One System is to achieve the required integration to ensure the waste feed meets acceptance requirements for processing in the TOC Low Activity Waste Pretreatment System (LAWPS) and WTP LAW facilities. The integrated waste feed qualification program approach for DFLAW was defined by One System during a four-day workshop. The effort resulted in a feasible approach for integrating LAWPS and LAW feed acceptance requirements to vitrify low-activity waste while complying with facility design basis, safety basis, waste acceptance criteria, and glass product compliance. The defined qualification program will provide a systematic approach to test newly staged feed campaigns at bench-scale using actual tank waste samples. The required integration and basis for obtaining sufficient and necessary data to qualify the feed for DFLAW facilities are discussed in this paper. (authors)

12 MANAGEMENT OF RADIOACTIVE AND NON-RADIOACTIVE W↗