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At least 73 records · Page 4

Statistical interpretation of the Amerithrax “morph” assay results

In the Amerithrax investigation PCR–based “morph assays” were used to link the anthrax letters with the RMR–1029 flask at USAMRIID. Quantitative data reported for several of these assays are not consistent with Poisson sampling statistics, but instead exhibit “Taylor's Law” behavior where the variance greatly exceeds the mean. A plausible statistical model for this behavior can explain the large number of observed negative and “inconclusive” findings, and implies a high likelihood that a repository sample could contain a “morph” mutant at concentrations well above the nominal detection limit but nonetheless give a negative or inconclusive test result. A Bayesian framework relates the assay results to the probability that a sample actually contains all four morph mutants, even though it tested negative for at least one. The analysis implies that the observed false negative rate actually does not significantly weaken the conclusion that the morph assays correctly excluded all but the stocks derived from RMR–1029 as possible sources of the letter powders, at least when the test results were unambiguous. In conclusion, these findings expand upon and resolve some of the issues cited in recent reviews, and indicate the importance of developing a rigorous statistical framework for interpreting “morph” assay data.

59 BASIC BIOLOGICAL SCIENCES↗

Neutron/Gamma-ray discrimination through measures of fit

Statistical tests and their underlying measures of fit can be utilized to separate neutron/gamma-ray pulses in a mixed radiation field. In this article, first the application of a sample statistical test is explained. Fit measurement-based methods require true pulse shapes to be used as reference for discrimination. This requirement makes practical implementation of these methods difficult; typically another discrimination approach should be employed to capture samples of neutrons and gamma-rays before running the fit-based technique. In this article, we also propose a technique to eliminate this requirement. These approaches are applied to several sets of mixed neutron and gamma-ray pulses obtained through different digitizers using stilbene scintillator in order to analyze them and measure their discrimination quality. (authors)

46 INSTRUMENTATION RELATED TO NUCLEAR SCIENCE AND ↗

Measurements of three-flavor neutrino oscillations from a PISCES two-detector fit to the NOvA Experiment data

NOvA is a long-baseline neutrino oscillation experiment with two functionally identical detectors: a Near Detector (ND) at Fermilab, placed 1 km from the neutrino source, and a Far Detector (FD) located 810 km away from the ND in Minnesota. NOvA s primary physics goals are to measure the neutrino oscillation parameters $\theta_{23}$ and $\Delta m^2_{32}$ with high precision, determine the neutrino mass hierarchy, and constrain the value of $\delta_{CP}$, primarily via the study of muon neutrino to electron neutrino oscillation. Extracting values for oscillation parameters from fits to data usually relies on treating systematic uncertainties as nuisance parameters, a strategy that suffers from poor scalability as the number of uncertainties becomes larger. This work introduces PISCES (Parameter Inference with Systematic Covariance and Exact Statistics), a novel method that circumvents this scalability problem by encoding systematic uncertainties into a covariance matrix. PISCES utilizes a nested minimization in which optimal systematic pulls are first computed using the covariance matrix in an inner minimization step, then the oscillation parameters are profiled over in the outer minimization. PISCES also uses a Poisson Likelihood term, making it ideal for the inclusion of low-statistic samples in the fits. PISCES is a flexible framework that also supports complex fits, such as a joint Near and Far detector fit. In the standard NOvA analysis, oscillation parameters are extracted using an extrapolation technique in which the ND data indirectly constrain the FD prediction via a ratio method. PISCES, on the other hand, enables a simultaneous ND+FD fit, allowing the high-statistics ND data to directly constrain systematic uncertainties across all samples. This thesis presents the full PISCES joint ND+FD fit for the NOvA three-flavor analysis, details its implementation, and evaluates its performance through extensive robustness tests and fake data studies. It also provides a comparison between the PISCES joint ND+FD results and the standard NOvA extrapolation method using the full NOvA 10-year data set. The results demonstrate that PISCES can successfully fit NOvA data while incorporating the constraints from the ND detectors consistently, using physically motivated systematic uncertainties to account for data/MC discrepancies.

Rajaoalisoa, Miriama [Cincinnati U.]↗

Robust parallel iterative solvers for linear and least-squares problems (Final Technical Report)

The primary goal of this project is to study and develop robust iterative methods for solving linear systems of equations and least squares systems. The focus of the Minnesota team is on algorithms development, robustness issues, and on tests and validation of the methods on realistic problems. 1. The project begun with an investigation on how to practically update a preconditioner obtained from an ILU-type factorization, when the coefficient matrix changes. 2. We investigated strategies to improve robustness in parallel preconditioners in a specific case of a PDE with discontinuous coefficients. 3. We explored ways to adapt standard preconditioners for solving linear systems arising from the Helmholtz equation. These are often difficult linear systems to solve by iterative methods. 4. We have also worked on purely theoretical issues related to the analysis of Krylov subspace methods for linear systems. 5. We developed an effective strategy for performing ILU factorizations for the case when the matrix is highly indefinite. The strategy uses shifting in some optimal way. The method was extended to the solution of Helmholtz equations by using complex shifts, yielding very good results in many cases. 6. We addressed the difficult problem of preconditioning sparse systems of equations on GPUs. 7. A by-product of the above work is a software package consisting of an iterative solver library for GPUs based on CUDA. This was made publicly available. It was the first such library that offers complete iterative solvers for GPUs. 8. We considered another form of ILU which blends coarsening techniques from Multigrid with algebraic multilevel methods. 9. We have released a new version on our parallel solver - called pARMS [new version is version 3]. As part of this we have tested the code in complex settings - including the solution of Maxwell and Helmholtz equations and for a problem of crystal growth.10. As an application of polynomial preconditioning we considered the problem of evaluating f(A)v which arises in statistical sampling. 11. As an application to the methods we developed, we tackled the problem of computing the diagonal of the inverse of a matrix. This arises in statistical applications as well as in many applications in physics. We explored probing methods as well as domain-decomposition type methods. 12. A collaboration with researchers from Toulouse, France, considered the important problem of computing the Schur complement in a domain-decomposition approach. 13. We explored new ways of preconditioning linear systems, based on low-rank approximations.

97 MATHEMATICS AND COMPUTING↗

Exploratory Spectroscopy of Magnetic Cataclysmic Variables Candidates and Other Variable Objects

The increasing number of synoptic surveys made by small robotic telescopes, such as the photometric Catalina Real-Time Transient Survey (CRTS), provides a unique opportunity to discover variable sources and improves the statistical samples of such classes of objects. Our goal is the discovery of magnetic Cataclysmic Variables (mCVs). These are rare objects that probe interesting accretion scenarios controlled by the white-dwarf magnetic field. In particular, improved statistics of mCVs would help to address open questions on their formation and evolution. We performed an optical spectroscopy survey to search for signatures of magnetic accretion in 45 variable objects selected mostly from the CRTS. In this sample, we found 32 CVs, 22 being mCV candidates, 13 of which were previously unreported as such. If the proposed classifications are confirmed, it would represent an increase of 4% in the number of known polars and 12% in the number of known IPs. A fraction of our initial sample was classified as extragalactic sources or other types of variable stars by the inspection of the identification spectra. Despite the inherent complexity in identifying a source as an mCV, variability-based selection, followed by spectroscopic snapshot observations, has proved to be an efficient strategy for their discoveries, being a relatively inexpensive approach in terms of telescope time.

79 ASTRONOMY AND ASTROPHYSICS↗

CARBON ABUNDANCES FOR RED GIANTS IN THE DRACO DWARF SPHEROIDAL GALAXY

Measurements of [C/Fe], [Ca/H], and [Fe/H] have been derived from Keck I LRISb spectra of 35 giants in the Draco dwarf spheroidal galaxy. The iron abundances are derived by a spectrum synthesis modeling of the wavelength region from 4850 to 5375 A, while calcium and carbon abundances are obtained by fitting the Ca II H and K lines and the CH G band, respectively. A range in metallicity of -2.9 {<=} [Fe/H] {<=} -1.6 is found within the giants sampled, with a good correlation between [Fe/H] and [Ca/H]. The great majority of stars in the sample would be classified as having weak absorption in the {lambda}3883 CN band, with only a small scatter in band strengths at a given luminosity on the red giant branch. In this sense the behavior of CN among the Draco giants is consistent with the predominantly weak CN bands found among red giants in globular clusters of metallicity [Fe/H] < -1.8. Over half of the giants in the Draco sample have [Fe/H] > -2.25, and among these there is a trend for the [C/Fe] abundance to decrease with increasing luminosity on the red giant branch. This is a phenomenon that is also seen among both field and globular cluster giants of the Galactic halo, where it has been interpreted as a consequence of deep mixing of material between the base of the convective envelope and the outer limits of the hydrogen-burning shell. However, among the six Draco giants observed that turn out to have metallicities -2.65 < [Fe/H] < -2.25 there is no such trend seen in the carbon abundance. This may be due to small sample statistics or primordial inhomogeneities in carbon abundance among the most metal-poor Draco stars. We identify a potential carbon-rich extremely metal-poor star in our sample. This candidate will require follow-up observations for confirmation.

79 ASTRONOMY AND ASTROPHYSICS↗

Optimal Inequalities to Bound a Performance Probability

A challenging problem encountered in engineering applications is the estimation of a probability-of-failure based on incomplete knowledge of the sources of uncertainty and/or limited sampling. Theories formulated to derive upper probability bounds offer an attractive alternative because first, they avoid postulating the probability laws that are often unknown and second, they substitute numerical optimization for statistical sampling. A critical assessment of one such technique is presented. It derives upper probability bounds from the McDiarmid concentration-of-measure theory, which postulates that fluctuations of a function are more-or-less concentrated about its mean value. Three applications of this theory are presented. The first two applications analyze “toy” polynomial functions defined in two and seventeen dimensions. The upper bounds of probability are calculated and compared to sampling-based estimates of the true-but-unknown probabilities. For these functions, the upper bounds obtained are too broad to be useful. These results are confirmed by conducting a similar analysis on a real engineering system, where upper bounds of probability associated with resonant frequencies of a structural system are estimated. These frequencies are predicted by a high-fidelity finite element model that was previously validated using vibration measurements. In this third application, the uncertainty is introduced by way of material properties and the effective preload of a beam-to-column connection, modeled explicitly. These applications suggest that the theory not only leads to upper bounds that are inefficient but that can also be sub-optimal if their numerical estimation is based on too few model runs. It is concluded that this particular theory, while mathematically attractive, may not be well suited for engineering applications.

Engineering(42)↗

Simulated effects of sample size and grain neighborhood on the modeling of extreme value fatigue response

Assessing the size of representative volume elements (RVEs) for fatigue-related applications is challenging. A RVE relevant to random microstructure requires a volume of material that is sufficiently large to capture the grain/phase heterogeneity that captures all statistical moments of the distribution of the driving force for fatigue crack formation at “hot spot” grains. Consequently, the large size of a microstructure RVE required to study fatigue phenomena is largely computationally intractable and difficult to explore. A more realistic objective in this work is to systematically study, as a function of the size of a statistical sample of microstructure, trends towards convergence of the simulated distribution of driving force for fatigue crack formation. Our present work accordingly leverages the recently developed open-source PRISMS-Fatigue framework to examine the trends in convergence of extreme value distributions (EVD) of Fatigue Indicator Parameters (FIPs) in progressively larger polycrystalline microstructure realizations of FCC Al alloy 7075-T6 using crystal plasticity finite element method simulations. The results are compared to the traditional method in which ensembles of statistical volume elements (SVEs) are simulated to build up statistics intended to approximate those associated with a larger volume of material. The convergence of EVDs with increase of size of a SVE of microstructure is closely related to the extent of grain nearest neighbor (NN) interactions. Accordingly, the sensitivity of the local micromechanical response at hot spot grains is quantitatively investigated by systematically varying the orientations of NN grains. Results indicate that SVEs with cubic crystallographic texture tend towards convergence of the EVD of FIPs with tens of thousands of grains while the random and rolled textures require larger volumes. Simple relationships based on microstructure parameters (e.g., Schmid Factor, grain size, NN misorientation) do not completely correlate to fatigue hot spot grains. Finally, the sensitivity of the extreme value fatigue response at hot spot grains extends to the 3rd NN when a single neighborhood grain orientation is altered.

36 MATERIALS SCIENCE↗

Dark Energy Survey Year 6 Results: MagLim++ Lens Sample Selection and Measurements of Galaxy Clustering

Galaxy clustering is a sensitive probe of the expansion history and growth of structure of the universe, and key degeneracies can be broken by combining these data with measurements of cosmic shear and galaxy-galaxy lensing (a so-called 3$\times$2pt analysis). The largest and least biased statistical samples of galaxies for use in clustering analyses can be collected photometrically through large imaging surveys. However, selecting clean photometric subsamples for cosmology are crucial for avoiding contamination that can bias cosmological constraints. Here we present the MagLim++ galaxy sample, selected to optimize for cosmological constraining power and incorporating an array of novel quality cuts to identify and remove residual contamination. This sample comes from the full six years of observations from the Dark Energy Survey. We present measurements of the two-point angular clustering ($w(θ)$) of 9,186,205 galaxies distributed over 4031 sq. degrees and in six tomographic redshift bins centered at $\bar{z}\approx$ [0.31, 0.44, 0.62, 0.78, 0.90, 1.01]. These measurements are used as part of the 3$\times$2pt and other DES Y6 legacy cosmological analyses in companion works. We describe the battery of null tests and mitigation schemes implemented to address observational, astrophysical, and methodological systematics in the analysis. The resulting $w(θ)$ measurements have a S/N = 149 (90.2 for linear scales only), which we use to place galaxy-clustering-only constraints on the matter density of the Universe, $Ω_m=0.311^{+0.023}_{-0.035}$, and amplitude of galaxy clustering in each redshift bin, $b_iσ_8=[1.16^{+0.04}_{-0.06},\ 1.40^{+0.04}_{-0.06},\ 1.57^{+0.04}_{-0.06},\ 1.59^{+0.04}_{-0.05},\ 1.50^{+0.04}_{-0.05},\ 1.74^{+0.06}_{-0.08}]$.

Weaverdyck, N. [BCCP, Berkeley; UC, Berkeley; LBL,↗

Status Update on the High Precision Isotopic Measurements on High Burnup LWR Fuel in 2020

The US Department of Energy (DOE) Office of Nuclear Energy (NE) is currently investigating the feasibility of directly disposing dual-purpose (storage and transportation) canisters (DPCs) in a spent nuclear fuel (SNF) repository. Criticality during the repository performance period (10,000 years or more) is one of the major concerns related to direct disposal of DPCs, specifically as the system undergoes degradation in the repository environment and timeframe. Oak Ridge National Laboratory (ORNL) is developing an as-loaded criticality analysis methodology using full (actinides + fission products) burnup credit that exploits the inherent criticality margin associated with actual canister-specific loading configuration. Burnup credit criticality analysis requires validation of the depletion/decay codes used to generate the burned isotopic inventory of an assembly by comparing the code-predicted inventory with experimentally determined isotopic data. Currently, isotopic measurement data for boiling water reactors (BWR) SNF are limited, and additional measurements will be highly beneficial for BWR burnup credit analysis, which is essential to demonstrate disposability of BWR DPCs. Moreover, new pressurized water reactor (PWR) samples of isotopic measurements will expand the PWR sample population and consequently will greatly improve sample statistics. In turn, this will reduce uncertainty in the computational determination of the isotopic composition of commercial SNF and eliminate additional penalties currently used for lack of data. As part of the isotopic analysis task, eight diverse, high burnup (HBU) samples from several PWR rods are being dissolved and isotopically analyzed to provide high-quality measurement data for PWR SNF to reducing the uncertainties associated with PWR isotopic depletion validation. The isotopics of interest focus on nuclides important to burnup credit, shielding, and decay heat in PWR SNF. Additionally, eight high burnup BWR fuel samples from the Limerick nuclear power plant have been identified for measurement to support reducing uncertainties associated with BWR isotopic depletion validation.

11 NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗

Intricate short-range order in GeSn alloys revealed by atomistic simulations with highly accurate and efficient machine-learning potentials

GeSn alloys hold promise for silicon-compatible integrated applications in electronics, photonics, and topological quantum devices. However, understanding their intricate structures using density functional theory (DFT) calculations is hindered by spatiotemporal constraints. To overcome this limitation, we develop highly accurate and efficient machine-learning interatomic potentials based on a neuroevolution potential approach with farthest point sampling on a comprehensive DFT data set. The application of the developed machine-learning potential in large-scale atomistic simulations bridges the spatiotemporal gap between modeling and advanced characterizations, and facilitates the discovery of structural intricacies in GeSn alloys. Through extensive statistical sampling, we identify a type of short-range order (SRO) that is distinguished by both its structural signature and electronic band gap from the SRO structure previously predicted. Modeling based on a large simulation cell reveals the coexistence of nano SRO domains with various degrees of ordering, demonstrating a complex spatial heterogeneity of SRO structure. Finally, our study not only reinforces the significance of fine-level structural information in alloys, but it also constitutes an effective framework for exploring SRO in a broad range of complex alloys based on highly accurate and effective machine-learning potentials.

36 MATERIALS SCIENCE↗

High-Throughput Discovery Illuminates Design Principles and Limits for Long-Lived Charged Species in Organic Electrolytes

The chemical stability of charged molecules in all-organic redox flow batteries (RFBs) is required for the prolonged operation of these devices. Molecular engineering and electrolyte optimization are used to mitigate parasitic reactions and extend the lifetimes of the charge carriers. However, how much can structural variation extend the lifetime? To probe this query, we designed a high-throughput kinetic study of the radical cation of N-methylphenothiazinium, guided by statistical sampling and learning algorithms. Using Argonne’s autonomous discovery facility, we conducted over 6,000 kinetic experiments with robotic sample preparation, parallel kinetic measurements, and machine learning inputs, testing 188 solvent molecules selected from a space of over 540 candidates from 11 chemical classes. Algorithmic selections guided us to stable solvent candidates, which were further tested in high concentration with and without supporting electrolyte. Our findings reveal the inherent difficulty of exceeding the current state of the art through solvent variation. The desired stability is statistically rare and poorly predictable. Among the many tested, only three solvents significantly outperformed our baseline, acetonitrile─and none by more than a factor of 3─suggesting a general challenge in achieving the necessary techno-economic targets. Furthermore, we suggest that self-discharge through solvent homolysis is the cause of the observed limitations. Several structural motifs contribute to >1,000 h half-life stability including molecular simplicity, symmetry, oxidation complement, and strategic fluorination. Importantly, this workflow establishes effective assays for diagnosing and predicting oxidative stress for highly stable liquid electrolytes in all batteries.

Batteries↗

Analysis of Three Types of Collocated Disdrometer Measurements at the ARM Southern Great Plains Observatory

To better provide U.S. Department of Energy (DOE) Atmospheric Radiation Measurement (ARM) user facility’s disdrometer deployment strategy and support ARM precipitation-related projects, this study analyzes 18 months of drop size distribution (DSD) observations from six collocated disdrometers deployed at the ARM Southern Great Plains (SGP) site. Emphasis is placed on quantifying the uncertainties related to DSD and rainfall properties using different types of disdrometers and different pairing concepts. The instrument sampling errors are also discussed, which improves our understanding of instrument-specific impacts on rainfall measurements. The key findings are as follows: 1) All the disdrometers show consistent behaviors overall regarding accumulated precipitation, mean rainfall rate, DSD parameters, and radar reflectivity values; and 2) Strong agreement is shown between three disdrometer types in terms of their DSDs for mid-size drop range (D = 1 mm-4 mm). The two-dimensional video disdrometer performance meets expectations as the most accurate unit among all. The paired disdrometer shows a reduced statistical sampling error in terms of drop counts and other DSD properties. A concept of deploying two or more collocated disdrometers side by side is recommended for future ARM field campaigns.

54 ENVIRONMENTAL SCIENCES↗

HEARTBEAT STARS: SPECTROSCOPIC ORBITAL SOLUTIONS FOR SIX ECCENTRIC BINARY SYSTEMS

We present multi-epoch spectroscopy of “heartbeat stars,” eccentric binaries with dynamic tidal distortions and tidally induced pulsations originally discovered with the Kepler satellite. Optical spectra of six known heartbeat stars using the Wyoming Infrared Observatory 2.3 m telescope allow measurement of stellar effective temperatures and radial velocities from which we determine orbital parameters including the periods, eccentricities, approximate mass ratios, and component masses. These spectroscopic solutions confirm that the stars are members of eccentric binary systems with eccentricities e > 0.34 and periods P = 7–20 days, strengthening conclusions from prior works that utilized purely photometric methods. Heartbeat stars in this sample have A- or F-type primary components. Constraints on orbital inclinations indicate that four of the six systems have minimum mass ratios q = 0.3–0.5, implying that most secondaries are probable M dwarfs or earlier. One system is an eclipsing, double-lined spectroscopic binary with roughly equal-mass mid-A components (q = 0.95), while another shows double-lined behavior only near periastron, indicating that the F0V primary has a G1V secondary (q = 0.65). This work constitutes the first measurements of the masses of secondaries in a statistical sample of heartbeat stars. The good agreement between our spectroscopic orbital elements and those derived using a photometric model support the idea that photometric data are sufficient to derive reliable orbital parameters for heartbeat stars.

79 ASTRONOMY AND ASTROPHYSICS↗

MARSAME Radiological Release Report for Weapons Facility Operations #4 Decontamination and Demolition Project: TA-14-0005, TA-15-0009, TA-15-0202, TA-15-0233, TA-36-0019

Environmental Protection and Compliance, Environmental Stewardship (EPC-ES) has identified materials associated with Weapons Facility Operations (WFO) #4 that meet the criteria for unrestricted release to the public under Department of Energy (DOE) Order 458.1, Radiation Protection for the Public and the Environment (DOE, 2020) and materials in one building that do not meet the criteria for unrestricted release and are to be treated as low level waste (LLW). These conclusions are based on the known history of the buildings combined with radiation survey data data collected in 2022 and 2023. The findings are consistent with DOE Order 458.1 and Los Alamos National Laboratory (LANL) Functional Series Document EPC-ES-FSD-004, Environmental Radiation Protection (LANL, 2021). Sampling and data analysis, as described in this report, were sufficient to meet measurement quality objectives (MQOs) under the Multi-Agency Radiation Survey and Assessment of Materials and Equipment (MARSAME) manual (NUREG, 2009) and LANL procedures (LANL, 2020). Final approvals for waste disposition will come from LANL’s Waste Management Program. The scope of this final release report includes Technical Area (TA) 14 Building 5 (TA-14-0005), TA-15 Buildings 9, 202, and 233 (TA-15-0009/0202/0233), and TA-36 Building 19 (TA-36-0019). MARSAME provides guidance on statistical sampling for residual radionuclides in bulk materials; smaller, miscellaneous items can be released via the release procedures outlined in LANL Policy 121 Radiation Protection (LANL, 2023).

12 MANAGEMENT OF RADIOACTIVE AND NON-RADIOACTIVE W↗

MARSAME Release Report for TA46 Building 1

Environmental Protection and Compliance, Environmental Stewardship (EPC-ES) has identified materials associated with technical area 46, Building 1 (TA-46-001) that meet the criteria for unrestricted release to the public under Department of Energy (DOE) Order 458.1 Radiation Protection for the Public and the Environment (DOE 2013). We have also identified materials in certain rooms, e.g., ventilation systems and liquid drains and piping, which do not meet the criteria for unrestricted release and are to be treated as Low Level Waste (LLW). These conclusions are based on the known history of the structures combined with radiation survey data collected in 2018, and findings are consistent with DOE Order 458.1 and Los Alamos National Laboratory (LANL) Functional Series Document EPC-ES-FSD-004, Environmental Radiation Protection (LANL 2017). Sampling and data analysis, as described in this report, were sufficient to meet measurement quality objectives under the Multi-Agency Radiation Survey and Assessment of Materials and Equipment (MARSAME) manual (MARSAME 2009) and LANL procedures (LANL 2015). Final approvals for waste disposition will come from LANL’s Waste Management Program. The scope of this final release report includes structure TA-46-001. Floorplans for building 46-001 are provided in Figures 2 through 4. Metal materials included in this report are not subject to the DOE metal moratorium. While MARSAME provides guidance on statistical sampling for residual radionuclides in bulk materials, smaller miscellaneous items can be released via the release procedures outlined in LANL Policy 121 Radiation Protection (LANL 2018).

12 MANAGEMENT OF RADIOACTIVE AND NON-RADIOACTIVE W↗

Persistent Protein Motions in a Rugged Energy Landscape Revealed by Normal Mode Ensemble Analysis

Proteins are allosteric machines that couple motions at distinct, often distant, sites to control biological function. Low-frequency structural vibrations are a mechanism of this long-distance connection and are often used computationally to predict correlations, but experimentally identifying the vibrations associated with specific motions has proved challenging. Spectroscopy is an ideal tool to explore these excitations, but measurements have been largely unable to identify important frequency bands. The result is at odds with some previous calculations and raises the question what methods could successfully characterize protein structural vibrations. Here we show the lack of spectral structure arises in part from the variations in protein structure as the protein samples the energy landscape. However, by averaging over the energy landscape as sampled using an aggregate 18.5 μs of all-atom molecular dynamics simulation of hen egg white lysozyme and normal-mode analyses, we find vibrations with large overlap with functional displacements are surprisingly concentrated in narrow frequency bands. These bands are not apparent in either the ensemble averaged vibrational density of states or isotropic absorption. However, in the case of the ensemble averaged anisotropic absorption, there is persistent spectral structure and overlap between this structure and the functional displacement frequency bands. We systematically lay out heuristics for calculating the spectra robustly, including the need for statistical sampling of the protein and inclusion of adequate water in the spectral calculation. The results show the congested spectrum of these complex molecules obscures important frequency bands associated with function and reveal a method to overcome this congestion by combining structurally sensitive spectroscopy with robust normal mode ensemble analysis.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

Analysis of a Large Sample of Neutrino-Induced Muons with the ArgoNeuT Detector

ArgoNeuT, or Argon Neutrino Test, is a 170 liter liquid argon time projection chamber designed to collect neutrino interactions from the NuMI beam at Fermi National Accelerator Laboratory. ArgoNeuT operated in the NuMI low-energy beam line directly upstream of the MINOS Near Detector from September 2009 to February 2010, during which thousands of neutrino and antineutrino events were collected. The MINOS Near Detector was used to measure muons downstream of ArgoNeuT. Though ArgoNeuT is primarily an R&D project, the data collected provide a unique opportunity to measure neutrino cross sections in the 0.1-10 GeV energy range. Fully reconstructing the muon from these interactions is imperative for these measurements. This paper focuses on the complete kinematic reconstruction of neutrino-induced through-going muons tracks. Analysis of this high statistics sample of minimum ionizing tracks demonstrates the reliability of the geometric and calorimetric reconstruction in the ArgoNeuT detector.

46 INSTRUMENTATION RELATED TO NUCLEAR SCIENCE AND ↗