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DOE OSTI2015

Seniority number description of potential energy surfaces: Symmetric dissociation of water, N{sub 2}, C{sub 2}, and Be{sub 2}

The present study further explores the concept of the seniority number (Ω) by examining different configuration interaction (CI) truncation strategies in generating compact wave functions in a systematic way. While the role of Ω in addressing static (strong) correlation problem has been addressed in numerous previous studies, the usefulness of seniority number in describing weak (dynamic) correlation has not been investigated in a systematic way. Thus, the overall objective in the present work is to investigate the role of Ω in addressing also dynamic electron correlation in addition to the static correlation. Two systematic CI truncation strategies are compared beyond minimal basis sets and full valence active spaces. One approach is based on the seniority number (defined as the total number of singly occupied orbitals in a determinant) and another is based on an excitation-level limitation. In addition, molecular orbitals are energy-optimized using multiconfigurational-self-consistent-field procedure for all these wave functions. The test cases include the symmetric dissociation of water (6-31G), N{sub 2} (6-31G), C{sub 2} (6-31G), and Be{sub 2} (cc-pVTZ). We find that the potential energy profile for H{sub 2}O dissociation can be reasonably well described using only the Ω = 0 sector of the CI wave function. For the Be{sub 2} case, we show that the full CI potential energy curve (cc-pVTZ) is almost exactly reproduced using either Ω-based (including configurations having up to Ω = 2 in the virtual-orbital-space) or excitation-based (up to single-plus-double-substitutions) selection methods, both out of a full-valence-reference function. Finally, in dissociation cases of N{sub 2} and C{sub 2}, we shall also consider novel hybrid wave functions obtained by a union of a set of CI configurations representing the full valence space and a set of CI configurations where seniority-number restriction is imposed for a complete set (full-valence-space and virtual) of correlated molecular orbitals, simultaneously. We discuss the usefulness of the seniority number concept in addressing both static and dynamic electron correlation problems along dissociation paths.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗

DOE OSTI2024

Cosmological constraints from the tomography of DES-Y3 galaxies with CMB lensing from ACT DR4

We present a measurement of the cross-correlation between the MagLim galaxies selected from the Dark Energy Survey (DES) first three years of observations (Y3) and cosmic microwave background (CMB) lensing from the Atacama Cosmology Telescope (ACT) Data Release 4 (DR4), reconstructed over ∼ 436 deg 2 of the sky. Our galaxy sample, which covers ∼ 4143 deg 2 , is divided into six redshift bins spanning the redshift range of 0.20 < z <1.05. We adopt a blinding procedure until passing all consistency and systematics tests. After imposing scale cuts for the cross-power spectrum measurement, we reject the null hypothesis of no correlation at 9.1σ. We constrain cosmological parameters from a joint analysis of galaxy and CMB lensing-galaxy power spectra considering a flat ΛCDM model, marginalized over 23 astrophysical and systematic nuisance parameters. We find the clustering amplitude S 8 ≡ σ 8 (Ω m /0.3) 0.5 = 0.75 +0.04 -0.05 . In addition, we constrain the linear growth of cosmic structure as a function of redshift. Our results are consistent with recent DES Y3 analyses and suggest a preference for a lower S 8 compared to results from measurements of CMB anisotropies by the Planck satellite, although at a mild level (< 2σ) of statistical significance.

79 ASTRONOMY AND ASTROPHYSICS↗

DOE OSTI2015

Pooling the resources of the CMS Tier-1 sites

The CMS experiment at the LHC relies on 7 Tier-1 centres of the WLCG to perform the majority of its bulk processing activity, and to archive its data. During the first run of the LHC, these two functions were tightly coupled as each Tier-1 was constrained to process only the data archived on its hierarchical storage. This lack of flexibility in the assignment of processing workflows occasionally resulted in uneven resource utilisation and in an increased latency in the delivery of the results to the physics community.The long shutdown of the LHC in 2013-2014 was an opportunity to revisit this mode of operations, disentangling the processing and archive functionalities of the Tier-1 centres. The storage services at the Tier-1s were redeployed breaking the traditional hierarchical model: each site now provides a large disk storage to host input and output data for processing, and an independent tape storage used exclusively for archiving. Movement of data between the tape and disk endpoints is not automated, but triggered externally through the WLCG transfer management systems.With this new setup, CMS operations actively controls at any time which data is available on disk for processing and which data should be sent to archive. Thanks to the high-bandwidth connectivity guaranteed by the LHCOPN, input data can be freely transferred between disk endpoints as needed to take advantage of free CPU, turning the Tier-1s into a large pool of shared resources. The output data can be validated before archiving them permanently, and temporary data formats can be produced without wasting valuable tape resources. Lastly, the data hosted on disk at Tier-1s can now be made available also for user analysis since there is no risk any longer of triggering chaotic staging from tape.In this contribution, we describe the technical solutions adopted for the new disk and tape endpoints at the sites, and we report on the commissioning and scale testing of the service. We detail the procedures implemented by CMS computing operations to actively manage data on disk at Tier-1 sites, and we give examples of the benefits brought to CMS workflows by the additional flexibility of the new system.

96 KNOWLEDGE MANAGEMENT AND PRESERVATION↗

DOE OSTI2016

Optimal weights for measuring redshift space distortions in multitracer galaxy catalogues

Since the volume accessible to galaxy surveys is fundamentally limited, it is extremely important to analyse available data in the most optimal fashion. One way of enhancing the cosmological information extracted from the clustering of galaxies is by weighting the galaxy field. The most widely used weighting schemes assign weights to galaxies based on the average local density in the region (FKP weights) and their bias with respect to the dark matter field (PVP weights). They are designed to minimize the fractional variance of the galaxy power-spectrum. We demonstrate that the currently used bias dependent weighting scheme can be further optimized for specific cosmological parameters. We develop a procedure for computing the optimal weights and test them against mock catalogues for which the values of all fitting parameters, as well as the input power-spectrum are known. In this work, we show that by applying these weights to the joint power-spectrum of emission line galaxies and luminous red galaxies from the Dark Energy Spectroscopic Instrument survey, the variance in the measured growth rate parameter can be reduced by as much as 36 per cent.

79 ASTRONOMY AND ASTROPHYSICS↗

DOE OSTI2024

Measurement of the sodium and iodine scintillation quenching factors across multiple NaI(Tl) detectors to identify systematics

The amount of light produced by nuclear recoils in scintillating targets is strongly quenched compared to that produced by electrons. A precise understanding of the quenching factor is particularly interesting for weakly interacting massive particles (WIMP) searches and coherent elastic neutrino-nucleus scattering ( CE ν NS ) measurements since both rely on nuclear recoils, whereas energy calibrations are more readily accessible from electron recoils. There is a wide variation among the current measurements of the quenching factor in sodium iodide (NaI) crystals, especially below 10 keV, the energy region of interest for dark matter and CE ν NS studies. A better understanding of the quenching factor in NaI(Tl) is of particular interest for resolving the decades-old puzzle in the field of dark matter between the null results of most WIMP searches and the claim for dark matter detection by the DAMA/LIBRA collaboration. In this work, we measured sodium and iodine quenching factors for five small NaI(Tl) crystals grown with similar thallium concentrations and growth procedures. Unlike previous experiments, multiple crystals were tested, with measurements made in the same experimental setup to control systematic effects. The quenching factors agree in all crystals we investigated, and both sodium and iodine quenching factors are smaller than those reported by DAMA/LIBRA. The dominant systematic effect was due to the electron equivalent energy calibration originating from the nonproportional behavior of the NaI(Tl) light yield at lower energies, potentially the cause for the discrepancies among the previous measurements. Published by the American Physical Society 2024

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗

DOE OSTI2018

Secondary ion mass spectrometry for superconducting radiofrequency cavity materials

Historically, many advances in superconducting radio frequency (SRF) cavities destined for use in advanced particle accelerators have come empirically, through the iterative procedure of modifying processing and then performance testing. However, material structure is directly responsible for performance. Understanding, the link between processing, structure, and performance will streamline and accelerate the research process. In order to connect processing, structure, and performance, accurate and robust materials characterization methods are needed. Here in this paper, one such method, SIMS, is discussed with focus on analysis of SRF materials. In addition, several examples are presented, showing how SIMS is being used to further understanding of materials based SRF technologies.

43 PARTICLE ACCELERATORS↗

DOE OSTI2022

Impact of Advection Schemes on Tracer Interrelationships in Large-Eddy Simulations of Deep Convection

This study investigates the preservation of tracer interrelationships during advection in large-eddy simulations of an idealized deep convective cloud, which is particularly relevant to chemistry, aerosol, and cloud microphysics models. Employing the Cloud Model 1, advection is represented using third-, fifth-, and seventh-order weighted essentially non-oscillatory schemes. As a simplified analogy for cloud hydrometeors and aerosols, several inert passive tracers following linear and nonlinear relationships are initialized after the cloud reaches ~6-km depth. Numerical mixing in the simulated turbulent convective clouds leads to significant deviations from the initial nonlinear relationships between tracers. In these simulations, a considerable fraction of the grid points where the tracers’ nonlinear relationships are altered from advection are classified as unrealistic (e.g., ~13% for the environmental tracers on average), including errors from range-preserving unmixing and overshooting. Errors in the sum of three tracers are also relatively large, ranging between ~1% and 16% for 5% of the grid points in and near the cloud. The magnitude of unrealistic mixing and errors in the sum of three tracers generally increase with the order of accuracy of the advection scheme. These results are consistent across model grid spacings ranging from 50 to 200 m, and across three different flow realizations for each combination of grid spacing and advection scheme tested. Tests employing a previously proposed scalar normalization procedure show substantially reduced errors in the sum of three tracers with a relatively small negative impact on other tracer relationships. This analysis, therefore, suggests efficacy of the normalization procedure when applied to turbulent three-dimensional cloud simulations.

54 ENVIRONMENTAL SCIENCES↗

DOE OSTI2016

ORNL Interim Progress Report on Static CIRFT Testing Curvature Data Update

Since the CIRFT tests reported in NUREG-7198 were generated, a number of factors that influence the recorded curvature measurement data were identified. In 2016, a data reanalysis task was undertaken to implement the lessons learned. This letter report provides the revised results of previous CIRFT tests, after implementing the following data reanalysis procedures: (A) experimental data smoothing and LVDT reset, (B) LVDT probe contact and sensor spacing correction for curvature data, and (C) LVDT probe dynamic vibration adjustment procedure development.

11 NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗

DOE OSTI2021

2020 Hyperion Infrasound Sensor Equilibration Evaluation

Sandia National Laboratories has performed testing on several Hyperion 5313A infrasound sensors in order to determine the length of time it takes for the sensors to thermally equilibrate under a variety of environmental conditions. The motivation for performing these tests is to aid in determining suitable procedures for station operators to follow when installing these sensors. The desired outcome is for the station operators to be able to determine more quickly and reliably whether the sensors are performing correctly at the time of installation.

47 OTHER INSTRUMENTATION↗

DOE OSTI2023

DES-Y3 galaxies & ACT DR4 CMB lensing tomography

We present a measurement of the cross-correlation between the \maglim galaxies selected from the Dark Energy Survey (DES) first three years of observations (Y3) and cosmic microwave background (CMB) lensing from the Atacama Cosmology Telescope (ACT) Data Release 4 (DR4), reconstructed over $\sim 436$ $\sqdeg$ of the sky. Our galaxy sample, which covers $\sim 4143$ $\sqdeg$, is divided into six redshift bins spanning the redshift range of $0.20<z<1.05$. We adopt a blinding procedure until passing all consistency and systematics tests. After imposing scale cuts for the cross-power spectrum measurement, we reject the null hypothesis of no correlation at 9.1$\sigma$. We constrain cosmological parameters from a joint analysis of galaxy and CMB lensing-galaxy power spectra considering a flat \LCDM model, marginalized over 23 astrophysical and systematic nuisance parameters. We find the clustering amplitude $S_8\equiv \sigma_8 (\Omega_m/0.3)^{0.5} = 0.75^{+0.04}_{-0.05}$. In addition, we co nstrain the linear growth of cosmic structure as a function of redshift. Our results are consistent with recent DES Y3 analyses and suggest a preference for a lower $S_8$ compared to results from measurements of CMB anisotropies by the \textit{Planck} satellite, although at a mild level ($< 2 \sigma$) of statistical significance.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗

DOE OSTI2022

Best Practices in PEC Water Splitting: How to Reliably Measure Solar-to-Hydrogen Efficiency of Photoelectrodes

Photoelectrochemical (PEC) water splitting, which utilizes sunlight and water to produce hydrogen fuel, is potentially one of the most sustainable routes to clean energy. One challenge to success is that, to date, similar materials and devices measured in different labs or by different operators lead to quantitatively different results, due to the lack of accepted standard operating procedures and established protocols for PEC efficiency testing. With the aim of disseminating good practices within the PEC community, we provide a vetted protocol that describes how to prepare integrated components and accurately measure their solar-to-hydrogen (STH) efficiency (η STH ). This protocol provides details on electrode fabrication, η STH test device assembly, light source calibration, hydrogen evolution measurement, and initial material qualification by photocurrent measurements under monochromatic and broadband illumination. Common pitfalls in translating experimental results from any lab to an accurate STH efficiency under an AM1.5G reference spectrum are discussed. A III–V tandem photocathode is used to exemplify the process, though with small modifications, the protocol can be applied to photoanodes as well. Dissemination of PEC best practices will help those approaching the field and provide guidance for comparing the results obtained at different lab sites by different groups.

08 HYDROGEN↗

DOE OSTI2022

Simulation of 15% and 50% Thermal Power Dispatch to an Industrial Facility Using a Flexible Generic Full-Scope Pressurized Water Reactor Plant Simulator

Nuclear power plants in the United States are increasingly challenged to compete in wholesale electricity markets due to the low electricity costs and increasingly dynamic grid conditions from competing generation sources. An alternative market for nuclear power is industrial facilities that can use the thermal and/or electrical power generated by a nuclear power plant to offset the economic losses incurred by electricity market challenges. A generic pressurized water reactor (PWR) simulator was used to show the results of a basic design for a generic thermal power extraction system and tests were run using a set of procedures to show what happens when a nuclear power plant transitions from full electrical power dispatch to 15% and 50% thermal power dispatch. This type of operation leads to losses in turbine performance efficiency due to the deviation from the design operating point, but because the thermal power is also used by the industry load without conversion losses, the combined thermal efficiency of the PWR increases. For the 15% case, the thermal efficiency increased from 32% to 41.9%, while for the 50% case, the efficiency increased up to 60.1%. In addition, for 50% thermal power dispatch, the power dissipated by the condenser decreased from approximately 2000 to approximately 1300 MW (thermal), indicating a substantially diminished impact on the environment in terms of releasing heat into the cooling water reservoir.

22 GENERAL STUDIES OF NUCLEAR REACTORS↗

DOE OSTI2016

Coupling sky images with radiative transfer models: a new method to estimate cloud optical depth

A method for retrieving cloud optical depth ( τ c ) using a UCSD developed ground-based sky imager (USI) is presented. The radiance red–blue ratio (RRBR) method is motivated from the analysis of simulated images of various τ c produced by a radiative transfer model (RTM). From these images the basic parameters affecting the radiance and red–blue ratio (RBR) of a pixel are identified as the solar zenith angle ( θ 0 ), τ c , solar pixel angle/scattering angle ( θ s ), and pixel zenith angle/view angle ( θ z ). The effects of these parameters are described and the functions for radiance, I λ τ c , θ 0 , θ s , θ z , and RBR τ c , θ 0 , θ s , θ z are retrieved from the RTM results. RBR, which is commonly used for cloud detection in sky images, provides non-unique solutions for τ c , where RBR increases with τ c up to about τ c = 1 (depending on other parameters) and then decreases. Therefore, the RRBR algorithm uses the measured I λ meas θ s , θ z , in addition to RBR meas θ s , θ z , to obtain a unique solution for τ c . The RRBR method is applied to images of liquid water clouds taken by a USI at the Oklahoma Atmospheric Radiation Measurement (ARM) program site over the course of 220 days and compared against measurements from a microwave radiometer (MWR) and output from the Min et al. (2003) method for overcast skies. τ c values ranged from 0 to 80 with values over 80, being capped and registered as 80. A τ c RMSE of 2.5 between the Min et al. (2003) method and the USI are observed. The MWR and USI have an RMSE of 2.2, which is well within the uncertainty of the MWR. In conclusion, the procedure developed here provides a foundation to test and develop other cloud detection algorithms.

54 ENVIRONMENTAL SCIENCES↗

DOE OSTI2016

Experimental Evaluation of High Performance Integrated Heat Pump

Integrated heat pump (IHP) technology provides significant potential for energy savings and comfort improvement for residential buildings. In this study, we evaluate the performance of a high performance IHP that provides space heating, cooling, and water heating services. Experiments were conducted according to the ASHRAE Standard 206-2013 where 24 test conditions were identified in order to evaluate the IHP performance indices based on the airside performance. Empirical curve fits of the unit s compressor maps are used in conjunction with saturated condensing and evaporating refrigerant conditions to deduce the refrigerant mass flowrate, which, in turn was used to evaluate the refrigerant side performance as a check on the airside performance. Heat pump (compressor, fans, and controls) and water pump power were measured separately per requirements of Standard 206. The system was charged per the system manufacturer s specifications. System test results are presented for each operating mode. The overall IHP performance metrics are determined from the test results per the Standard 206 calculation procedures.

Miller, William A↗

DOE OSTI2018

FUSRAP Case Study - Benefits and Lessons Learned from Implementation of a Modern Data Solution at Maywood - 18399

This paper focuses on data production and management practices dating back to 1999 that continue to evolve to support the project today. In 2000, the FUSRAP Maywood Project began using a software environmental data management system and laboratory information management system, developed by a single database administrator (DA) and authored in Microsoft Access{sup TM} (MS Access). The original databases included basic functionality including sample number assignment and label generation, tracking of LIMS gamma spec QC and assignment of basic qualifiers and basic database queries. The DA continued over the next fifteen years to refine the EDMS/LIMS by integrating project-specific data evaluation guidance document processes and Quality Assurance/Quality Control (QA/QC) charting and excursion warning tools. With the retirement of the original DA, the U.S. Army Corps of Engineers (USACE)-Cabrera Team procured and implemented a commercial-leaning solution using modern database tools and an established EDMS vendor. For the database transition process, the project team established and configured the new EDMS/LIMS with basic architecture and accessibility; evaluated existing workflows; established/revised LIMS and EDMS-related documentation (manuals and procedures); and conducted dry runs and validation testing. The overall team coordinated closely to facilitate a seamless transition from initial assessment and authoring, to data migration, and finally to resumption of normal ongoing operations. Key features of the new EDMS Subcontractor's software included lookup tables, an import wizard, data checking options and unique indexes. Since the database systems became operational, the technical staff gathered useful feedback from end users (e.g., lab staff, field engineers, task managers, and the third-party data validator) to refine the EDMS/LIMS operation. This feedback triggered improvements in the performance of onsite laboratory qualification forms, promoted consistency in sample ID numbers between the database sample planning screens and field chain-of-custodies, corrected bugs in the LIMS Duplicate Evaluation Report, eliminated data import issues such as blank, inconsistent or missing data from key fields. One of the advantages of the commercial database solution was that it allowed the project to cut cost over time due to the lower cost of database maintenance provided by the commercial database vendor versus the cost of an on-staff DA. Cost savings are estimated at $40,000 per year. There were also indirect cost savings resulting from implementation of the new database since it allowed better integration of the LIMS and EDMS. While there will always be challenges associated with long term records/data management for any old remediation site, the Maywood Team's approach to an upgraded EDMS/LIMS implementation serves as one element of the overall effort to enhance the integrity and reproducibility of critical data that supports the remediation program while at the same time, more effectively using available resources. These lessons-learned will enhance implementation of cost-effective solutions for similar environmental remediation sites. (authors)

97 MATHEMATICS AND COMPUTING↗

DOE OSTI2024

Anode Upcycling via Tailored Solvent Treatment

To achieve a truly closed-loop direct recycling process for lithium-ion batteries, all component materials must be recovered. To date, direct recycling method development has primarily focused on the high-value transition-metal cathode materials, while the inherently lower-value graphite has been challenging to recover in a cost-effective manner. However, end-of-life graphite contains a unique engineered value due to the presence of the solid electrolyte interphase (SEI). Growth of the SEI during the cell's active lifetime stabilizes the electronically reactive graphite surface through an irreversible consumption of Li, and thus necessitates both excess lithiation of the cathode and a costly and time-intensive formation procedure during manufacturing. An optimized pre-formed SEI that capitalizes on existing SEI components from end-of-life batteries has the potential to significantly reduce cathode lithiation requirements and eliminate the critical bottleneck of formation cycling during cell remanufacturing. Further, retaining Li at the anode obviates the need for a separate Li leaching and recovery step, improving the overall efficiency of the direct recycling line. In this work, we present a novel approach to "upcycling" spent graphite through use of tailored chemical treatment to remove adverse (i.e., highly resistive and/or poorly passivating) SEI species while retaining beneficially passivating components. We have explored a rational set of solvents spanning a range of polarity, proticity, and molecular size to evaluate structure-property-performance relationships between applied solvent(s), removed and remaining SEI species, and electrochemical response of the resulting graphite product. Further, we have developed and optimized a robust and holistic analysis procedure that couples symmetric-cell electrochemical testing, multi-modal materials characterization, and advanced electrochemical modeling. These analysis results inform a set of correlative metrics for graphite performance relative to both solvent properties and upcycled SEI composition. We demonstrate effective tunability in the residual SEI composition by varying solvent identity and concentration, and report on several promising solvent systems that achieve comparable or performance to pristine graphite.

anode recycling↗

DOE OSTI2015

Technical Report: TG-142 compliant and comprehensive quality assurance tests for respiratory gating

Purpose: To develop and establish a comprehensive gating commissioning and quality assurance procedure in compliance with TG-142. Methods: Eight Varian TrueBeam Linacs were used for this study. Gating commissioning included an end-to-end test and baseline establishment. The end-to-end test was performed using a CIRS dynamic thoracic phantom with a moving cylinder inside the lung, which was used for carrying both optically simulated luminescence detectors (OSLDs) and Gafchromic EBT2 films while the target is moving, for a point dose check and 2D profile check. In addition, baselines were established for beam-on temporal delay and calibration of the surrogate, for both megavoltage (MV) and kilovoltage (kV) beams. A motion simulation device (MotionSim) was used to provide periodic motion on a platform, in synchronizing with a surrogate motion. The overall accuracy and uncertainties were analyzed and compared. Results: The OSLD readings were within 5% compared to the planned dose (within measurement uncertainty) for both phase and amplitude gated deliveries. Film results showed less than 3% agreement to the predicted dose with a standard sinusoid motion. The gate-on temporal accuracy was averaged at 139 ± 10 ms for MV beams and 92 ± 11 ms for kV beams. The temporal delay of the surrogate motion depends on the motion speed and was averaged at 54.6 ± 3.1 ms for slow, 24.9 ± 2.9 ms for intermediate, and 23.0 ± 20.1 ms for fast speed. Conclusions: A comprehensive gating commissioning procedure was introduced for verifying the output accuracy and establishing the temporal accuracy baselines with respiratory gating. The baselines are needed for routine quality assurance tests, as suggested by TG-142.

60 APPLIED LIFE SCIENCES↗

DOE OSTI2022

National Technology & Engineering Solutions of Sandia, LLC Technical Assistance With Dine College (Final CTAP Report)

Under the CTAP Statement of Work, Sandia was tasked with providing technical assistance to Dine College to create a testing program to determine hazardous contaminant levels in donated hand sanitizer. Sandia will loan instrumentation, provide a procedure, and act as technical advisor. The challenge for on-site testing lies in a balance of testing capability/speed, complexity, and cost of operations. Instruments that allow fastest and least expensive operation will be validated for performance for this sample problem (hand sanitizer w/ poisonous methanol or 1-propanol). The objective of this project is to enable Dine College personnel to perform on-site testing.

38 RADIATION CHEMISTRY, RADIOCHEMISTRY, AND NUCLEA↗