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DOE OSTI2025

Novel Concepts for High Gradient Acceleration (Final Technical Report)

We have conducted an intensive, pioneering program to demonstrate novel concepts for achieving high gradient acceleration at frequencies from the conventional microwave bands up to the millimeter wave /THz bands. High gradient accelerators hold the promise of smaller and less costly accelerators for applications ranging from the largest scale accelerators used for discovery science down to the smallest accelerators used for industrial, homeland security and medical applications. The research consisted of two major research thrusts: 1.) Structure-based wakefield accelerator (SWFA) research in collaboration with the Argonne Wakefield Accelerator research group and 2.) Millimeter Wave / THz high gradient acceleration in collaboration with SLAC. The specific goals of the research program were: Design novel metallic metamaterial structures that increase the beam-wave coupling for the accelerator mode and reduce the effect of high order modes; test novel metamaterial structures to achieve higher output power, > 1 GW at X-Band (11.7 GHz), in test at the Argonne Wakefield Accelerator (AWA); determine the experimental breakdown threshold for nanosecond-scale pulses at X-Band in testing at the AWA; test a 110 GHz accelerator structure with a field emission electron gun, built at SLAC, using pulses from a 1 MW, 110 GHz gyrotron; design, build and test a 110 GHz quasi-optical, resonant-ring pulse compressor to compress microsecond pulses from the 1 MW gyrotron into > 20 MW, 5 ns output pulses for accelerator structure testing. The proposed research program built on our successes in our research program including: Generation of 510 MW, 2.1 ns (FWHM) pulses at 11.7 GHz from a metallic metamaterial structure in test at the Argonne Wakefield Accelerator using a train of eight 65 MeV electron bunches spaced at 1.3 GHz with a total charge of 280 nC. The metamaterial structure consisted of 100 copper unit cells each consisting of a “wagon-wheel” plate and a spacer plate with a total structure length of 0.2 m. The 510 MW pulse generated an on-axis wakefield of 130 MV/m that could be used to accelerate a trailing witness bunch. Demonstration of coupling of an unprecedented rf power level of 575kW into a 110 GHz accelerator structure using a quasi-optical setup. The standing structure consisted of a central copper cavity located between two matching cavities fed by a TM01 mode. The 6 ns input pulses were sliced from 3 microsecond pulses from the gyrotron using a laser-driven silicon switch. We obtained an unprecedented high gradient up to 230MV/m corresponding to a peak surface electric field of more than 520 MV/m.

43 PARTICLE ACCELERATORS↗

DOE OSTI2026

The Scaling and Units of the Elastic Response Term for Rayleigh Waves that is Output by Computer Programs in Seismology (CPS)

We report on the scaling and units of the Rayleigh wave elastic response function A R (ω) that is output from the widely used Computer Programs in Seismology (CPS) to aid in the modeling of ground motion sourced by atmospheric explosions. The program uses mixed units (km, second, km/s, gm/cc) to keep A R (ω) near 10 0 and prevent any numerical underflow or overflow. We compare two models for the response of an elastic half space to the output from CPS. Our application inputs the recommended, mixed unit geological models to determine how researchers must scale this output to obtain physical units for A R (ω) that represents the amplitude scaling for the minimum group velocity (Airy phase) contribution to Rayleigh waves. We determine that a CPS user must scale the output for A R (ω) by 10 -12 (m/km) 2 (g/cc/m 3 /kg) to obtain MKS (meter, kg, second) units and then must multiply this result by the vertical component eigenfunction squared, that is evaluated at the free surface.

45 MILITARY TECHNOLOGY, WEAPONRY, AND NATIONAL DEF↗

DOE OSTI2017

Mathematical models for base calibration in industrial robots

Mathematical models for the control systems of industrial robots permit calibration of the base, which is a single coordinate space for the industrial robot and the components being manipulated. Calibration of the base precedes operation of the robot. Control systems for industrial robots permit the storage and use of several calibrated bases in programming robot motion.

42 ENGINEERING↗

DOE OSTI2022

The Signatures of Self-interacting Dark Matter and Subhalo Disruption on Cluster Substructure

The abundance, distribution, and inner structure of satellites of galaxy clusters can be sensitive probes of the properties of dark matter. We run 30 cosmological zoom-in simulations with self-interacting dark matter (SIDM), with a velocity-dependent cross section, to study the properties of subhalos within cluster-mass hosts. We find that the abundance of subhalos that survive in the SIDM simulations are suppressed relative to their cold dark matter (CDM) counterparts. Once the population of disrupted subhalos—which may host orphan galaxies—is taken into account, satellite galaxy populations in CDM and SIDM models can be reconciled. However, even in this case, the inner structures of subhalos are significantly different in the two dark matter models. We study the feasibility of using the weak-lensing signal from the subhalo density profiles to distinguish between the cold and self-interacting dark matter while accounting for the potential contribution of orphan galaxies. We find that the effects of self-interactions on the density profile of subhalos can appear degenerate with subhalo disruption in CDM, when orphans are accounted for. With current error bars from the Subaru Hyper Suprime-Cam Strategic Program, we find that subhalos in the outskirts of clusters (where disruption is less prevalent) can be used to constrain dark matter physics. In the future, the Vera C. Rubin Observatory Legacy Survey of Space and Time will give precise measurements of the weak-lensing profile and can be used to constrain σ $_{T}$/m at the ∼1 cm$^{2}$ g$^{−1}$ level at v ∼ 2000 km s$^{−1}$.

79 ASTRONOMY AND ASTROPHYSICS↗

DOE OSTI2025

A Parameter-masked Mock Data Challenge for Beyond-two-point Galaxy Clustering Statistics

The past few years have seen the emergence of a wide array of novel techniques for analyzing high-precision data from upcoming galaxy surveys, which aim to extend the statistical analysis of galaxy clustering data beyond the linear regime and the canonical two-point (2pt) statistics. We test and benchmark some of these new techniques in a community data challenge named “Beyond-2pt,” initiated during the Aspen 2022 Summer Program “Large-Scale Structure Cosmology beyond 2-Point Statistics,” whose first round of results we present here. The challenge data set consists of high-precision mock galaxy catalogs for clustering in real space, in redshift space, and on a light cone. Participants in the challenge have developed end-to-end pipelines to analyze mock catalogs and extract unknown (“masked”) cosmological parameters of the underlying ΛCDM models with their methods. The methods represented are density-split clustering, nearest neighbor statistics, BACCO power spectrum emulator, void statistics, LEFTfield field-level inference using effective field theory (EFT), and joint power spectrum and bispectrum analyses using both EFT and simulation-based inference. In this work, we review the results of the challenge, focusing on problems solved, lessons learned, and future research needed to perfect the emerging beyond-2pt approaches. The unbiased parameter recovery demonstrated in this challenge by multiple statistics and the associated modeling and inference frameworks supports the credibility of cosmology constraints from these methods. The challenge data set is publicly available, and we welcome future submissions from methods that are not yet represented.

Krause, Elisabeth [Univ. of Arizona, Tucson, AZ (U↗

DOE OSTI2026

DESI Strong Lens Foundry. I. HST Observations and Modeling with GIGA-Lens

We present the Dark Energy Spectroscopic Instrument (DESI) Strong Lens Foundry. We discovered ∼3500 new strong gravitational lens candidates in the DESI Legacy Imaging Surveys using residual neural networks (ResNet). We observed a subset (51) of our candidates using the Hubble Space Telescope (HST). Except for one ambiguous case, we have confirmed 50 of the 51 candidates to be strong lenses. We also briefly describe spectroscopic follow-up observations by DESI and Keck NIRES programs. From this very rich data set, a number of studies will be carried out, including evaluating the quality of the ResNet search candidates and lens modeling. In this paper, we present our initial effort in these directions. In particular, as a demonstration, we present the lens model for DESI-165.4754−06.0423, with imaging data from HST, and lens and source redshifts from DESI and Keck NIRES, respectively. In this effort, we have applied a fully forward-modeling Bayesian approach (GIGA-Lens), using multiple GPUs, to a strong lens with HST data, and achieved statistical convergence.

79 ASTRONOMY AND ASTROPHYSICS↗

DOE OSTI2020

Optimizing HVAC Operations in Multi-unit Buildings for Grid Demand Response

The thermal inertia of buildings, along with the flexibility associated with thermostatically controlled loads (TCL) allows heating ventilation and cooling (HVAC) systems to be used for grid demand response (DR). In this work, we consider an HVAC system that serves multiple units in a residential building to meet their space heating requirements. We aim to determine the optimal power flow to each unit that minimizes the power costs incurred by the building's occupants while keeping in consideration their thermal comfort. The DR program is assumed to allow the building temperatures to deviate from the set-points up to a maximum limit. Despite the complex, non-linear structure of the problem, we show how the optimal solutions can be obtained efficiently using quadratic programming. Since HVAC systems can run on either electricity or natural gas, we study the efficacy of the DR regime for both hourly electricity prices and flat gas prices over the course of 24 hours. Finally, we run simulations to determine the optimal thermal power and the evolution of unit temperatures for various energy pricing schemes.

Naqvi, Syed A.↗

DOE OSTI2017

Demolition of the K-27 Building at the East Tennessee Technology Park (ETTP) - 17423

On February 8, 2016, URS - CH2M Oak Ridge LLC (UCOR) initiated the demolition of the East Tennessee Technology Park's (ETTP's) final gaseous diffusion building in DOE's Oak Ridge Environmental Management program. Building K-27 was a 35,582 m{sup 2} (383,000 ft{sup 2}) gaseous diffusion building that contained approximately 92,903 m{sup 2} (1 million ft{sup 2}) of floor space. It was one of five gaseous diffusion buildings at the site, formerly known as the Oak Ridge Gaseous Diffusion Plant. The actual demolition of this facility took approximately seven months to complete; however, planning and preparation took more than three years. The deactivation process was a critical element in preparing the building for demolition. UCOR's K-27 deactivation activities began in April 2012 with the installation of safe walking paths and fall protection systems to allow safe work access. Next, all mechanical and electrical systems associated with the facility were shut down and isolated, a process known as 'cold and dark.' More than 19.3 km (12 mi) of process piping and components were marked and measured. Additionally, workers performed nondestructive assay (NDA) and vent-purge-and-drain activities and applied foam to piping and components as needed [1]. Based on characterization results, approximately 4.8 km (3 mi) of process piping, and 372 converters and compressors were removed and shipped offsite prior to demolition. Lower-hazard materials and equipment were demolished with the building structure and transported to onsite disposal facilities. Upfront waste characterization and ongoing monitoring were key to the successful disposal of demolition debris at onsite facilities. Due to process improvements in waste loading recommended by work crews, the project achieved a 50 percent improvement in the daily hauling rate during the 9,000-truckload shipping campaign. Crews worked in high-risk, high-hazard conditions and were exposed to radiological and chemical contaminants, extreme temperatures, and deteriorating infrastructure. However, the hazard controls that were put in place, based on the Integrated Safety Management System (ISMS) walk-downs and hazard determination, made the effort manageable. The overall safety performance during demolition of the facility was excellent, with no significant injuries, and exceeded industry standards and DOE target levels. Outstanding safety performance was a testament to the dedication of the workforce, given the significant hazards presented by the demolition of the Hazard Category 2 nuclear facility. Another key element to the success of the K-27 demolition was the support and approval of all stakeholders involved in this effort, including DOE, the surrounding communities, the State of Tennessee, the UCOR management team, and, most importantly, the workforce that performed this highly hazardous work. This $52 million demolition project was completed ahead of schedule with no significant injuries and in compliance with all DOE orders, site procedures, and environmental controls. (authors)

12 MANAGEMENT OF RADIOACTIVE AND NON-RADIOACTIVE W↗

DOE OSTI2026

The DESI Transients Survey: Legacy Classifications and Methodology

We present the first systematic spectroscopic observations of extragalactic transients from the Dark Energy Spectroscopic Instrument (DESI), as part of the DESI Transients Survey program. With 5,000 fibers and an ${\sim} 8$ deg$^2$ field of view, we exploit DESI as a machine for the discovery and classification of transients. We present transient classifications from archival DESI data in Data Releases 1 and 2, relying on a combination of a secondary target program and serendipitous observations. We also present observations from the first 6 months of the DESI spare fiber program dedicated to transients. The program is run in coordination with a dedicated DECam time-domain survey, serving as a pathfinder for what we will be able to achieve in conjunction with the Rubin Observatory Legacy Survey of Space and Time (LSST). We classify over 250 transients, of which the majority were previously unclassified. The sample comprises thermonuclear and core-collapse supernovae and tidal disruption events (TDEs), including a TDE observed before its discovery in imaging. We demonstrate DESI's ability to classify a population of faint transients down to $r\sim 22.5$ mag during main survey operations, with negligible impacts on DESI's main observations.

Hall, Xander J. [Carnegie Mellon U.] (ORCID:000000↗

DOE OSTI2025

ORNL Package Testing Program Overview

Radioactive materials are widespread in our everyday activities which are used in many different types of industries: Consumer products, Medicine, Industry, Energy, and Defense. In the United States there is about 3 million shipments of radioactive materials per year. With radioactive material being very widespread the number of new applications to ship these quantities increases daily. As such, ensuring the safe and secure transport of these materials is paramount, necessitating stringent packaging, transportation, and certification requirements. Shipments of radioactive materials have been made from Oak Ridge National Laboratory (ORNL) for the past 65 years. Since the 1940s ORNL has been at the forefront of the early development of regulations pertaining to the transport of radioactive shipments and associated regulatory testing. The early involvement resulted in ORNL being one of the leaders in the development of regulations and testing standards pertaining to the testing and design of packages. Today all package testing activities are conducted under the Package Testing Program (PTP) at ORNL at the Package Evaluation Facility (PEF). The PTP develops and evaluates testing solutions – ensuring that they are safe, efficient, and meet regulatory requirements ORNL PTP has extensive experience in the regulatory testing of radioactive material packages, supporting certification of Type A, Type, B, Type AF, and special form packages. The PEF serves as a one-stop-shop for design, testing, and certification of a wide variety of packages needed for shipment of radioactive materials. The facility provides the space, expertise, and equipment necessary to conduct rigorous performance testing under both normal and accident conditions or transport environments including free drop, dynamic crush, puncture, penetration, compression, vibration, water spray, water immersion, and thermal test. The PTP remains a key contributor to the safety and compliance of radioactive material transportation. This presentation will provide an overview of the program’s history, capabilities, and its ongoing role in advancing regulatory standards and transportation safety.

Martinez, Oscar [ORNL] (ORCID:0000000181814046)↗

DOE OSTI2014

Building America Case Study: Evaluation of Residential Integrated Space/Water Heat Systems, Illinois and New York (Fact Sheet)

This multi-unit field demonstration of combined space and water heating (combi) systems was conducted to help document combi system installation and performance issues that needed to be addressed through research. The objective of the project was to put commercialized forced-air tankless combi units into the field through local contractors that were trained by manufacturers and GTI staff under the auspices of utility-implemented Emerging Technology Programs. With support from PARR, NYSERDA and other partners, the project documented system performance and installations in Chicago and New York. Combi systems were found to save nearly 200 therms in cold climates at efficiencies between about 80% and 94%. Combi systems using third-party air handler units specially designed for condensing combi system operation performed better than the packaged integrated combi systems available for the project. Moreover, combi systems tended to perform poorly when the tankless water heaters operating at high turn-down ratios. Field tests for this study exposed installation deficiencies due to contractor unfamiliarity with the products and the complexity of field engineering and system tweaking to achieve high efficiencies. Widespread contractor education must be a key component to market expansion of combi systems. Installed costs for combi systems need to come down about 5% to 10% to satisfy total resource calculations for utility-administered energy efficiency programs. Greater sales volumes and contractor familiarity can drive costs down. More research is needed to determine how well heating systems such as traditional furnace/water heater, combis, and heat pumps compare in similar as-installed scenarios, but under controlled conditions.

32 ENERGY CONSERVATION, CONSUMPTION, AND UTILIZATI↗

DOE OSTI2014

The TMD program at CLAS and CLAS12

Transverse-momentum-dependent parton distributions (TMDs) are crucial ingredients for a complete understanding of the dynamics of confined par-tons. They allow for a 3-dimensional description of the nucleon in momentum space, and could provide insights into the yet unmeasured quark orbital angular momentum. At CLAS several TMDs are explored in Fourier analysis of azimuthal asymmetries measured in semi-inclusive DIS. An overview of the main CLAS results as well as selected CLAS12 projected results is presented.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗

DOE OSTI2016

Home Energy Scoring Tools (website) and Application Programming Interfaces, APIs (aka HEScore)

A web-based residential energy rating tool with APIs that runs the LBNL website: Provides customized estimates of residential energy use and energy bills based on building description information provided by the user. Energy use is estimated using engineering models developed at LBNL. Space heating and cooling use is based on the DOE-2. 1E building simulation model. Other end-users (water heating, appliances, lighting, and misc. equipment) are based on engineering models developed by LBNL.

Mills, Evan↗

DOE OSTI2012

Ultracoatings: Enabling Energy and Power Solutions in High Contact Stress Environments through next-generation Nanocoatings Final Technical Report

A review of current commercially available, industrial-grade, low friction coatings will show that interfacial contact pressures nearing 1GPa (~150ksi) inherently limit surface engineering solutions like WC, TiN, TiAlN, and so forth. Extremely hard coatings, then, are often pursued as the principle path, although they too are not without significant limitations. A majority of these compounds are inherently brittle in nature or may not pair well with their mating substrate. In either case, their durability in high contact stress environments is compromised. In parallel to thin film coatings, many conventional surface treatments do not yield an interface hard enough to withstand extreme stresses under load. New research into advanced, nanocomposite materials like (Ti, Zr)B 2 shows great promise. Bulk compacts of this compound have demonstrated an order of magnitude better wear resistance than current offerings, notably materials like tungsten carbide. At a laboratory level, the (Ti,Zr)B 2 nanocomposite material exhibited abrasive and erosive wear resistance nearly ten times better than existing mixed-phase boride systems. In ASTM abrasion and erosion testing, these new compositions exhibit wear resistance superior to other known advanced materials such as RocTec 500 and 'Borazon' cubic boron nitride. Many significant challenges exist for mass production of (Ti, Zr)B 2 , one of which is the necessary processing technology that is capable of minimizing deleterious impurity phases. Secondly, this material's performance is derived from a synergistic effect of the two materials existing as a single phase structure. While the individual constituents of TiB 2 and ZrB 2 do yield improvements to wear resistance, their singular effects are not as significant. Lastly, deposition of this material on a commercial level requires thorough knowledge of nanocomposite boride solids; the benefits associated with these innovative new materials are just being realized. Advancing this technology, called Ultracoatings, through initial development, scale up, and commercialization to a variety of markets would represent a transformative leap to surface engineering. Several application spaces were considered for immediate implementation of the Ultracoatings technology, including, but not limited to, a drive shaft for an aerospace fuel pump, engine timing components, and dry solids pump hardware for an innovative coal gasifier. The primary focus of the program was to evaluate and screen the performance of the selected (Ti, Zr)B 2 Ultracoatings composition for future development. This process included synthesis of the material for physical vapor deposition, sputtering trials and coating characterization, friction and wear testing on sample coupons, and functional hardware testing. The main project deliverables used to gage the project's adherence to its original objective were: Development of a coating/substrate pairing that exhibits wear rate of 0.1 mg/hour or lower at a 1GPa contact pressure, while achieving a maximum coating cost of $0.10/cm 2 . Demonstrate the aforementioned wear rate in both lubricated and starved lubrication conditions. Although the (Ti, Zr) B 2 coating was not tailored for low friction performance, friction and wear evaluations of the material demonstrated a coefficient of sliding friction as low as 0.09. This suggests that varying the percentage of TiB 2 present in the composite could enhance the materials performance in water-based lubricants. In the aerospace drive shaft application, functional hardware coated with (Ti, Zr)B 2 survived a variety of abuse and long-range durability tests, with contact pressures exceeding 2 GPa. For engine timing components, further work is planned to evaluate the Ultracoatings technology in direct injection and diesel engine conditions. In the final identified application space the dry solids pump hardware, discussions continue on the application of the Ultracoatings technology for those specific components. Full implementation of the technology into the targeted markets equates to a U.S.-based energy savings potential of over 100 trillion BTU per year by 2030. This exceeds the original projection of 60 TBTU/year by 2030.

(Ti,Zr) B2↗

DOE OSTI2016

SU-C-BRA-04: Automated Segmentation of Head-And-Neck CT Images for Radiotherapy Treatment Planning Via Multi-Atlas Machine Learning (MAML)

Purpose: Accurate image segmentation is a crucial step during image guided radiation therapy. This work proposes multi-atlas machine learning (MAML) algorithm for automated segmentation of head-and-neck CT images. Methods: As the first step, the algorithm utilizes normalized mutual information as similarity metric, affine registration combined with multiresolution B-Spline registration, and then fuses together using the label fusion strategy via Plastimatch. As the second step, the following feature selection strategy is proposed to extract five feature components from reference or atlas images: intensity (I), distance map (D), box (B), center of gravity (C) and stable point (S). The box feature B is novel. It describes a relative position from each point to minimum inscribed rectangle of ROI. The center-of-gravity feature C is the 3D Euclidean distance from a sample point to the ROI center of gravity, and then S is the distance of the sample point to the landmarks. Then, we adopt random forest (RF) in Scikit-learn, a Python module integrating a wide range of state-of-the-art machine learning algorithms as classifier. Different feature and atlas strategies are used for different ROIs for improved performance, such as multi-atlas strategy with reference box for brainstem, and single-atlas strategy with reference landmark for optic chiasm. Results: The algorithm was validated on a set of 33 CT images with manual contours using a leave-one-out cross-validation strategy. Dice similarity coefficients between manual contours and automated contours were calculated: the proposed MAML method had an improvement from 0.79 to 0.83 for brainstem and 0.11 to 0.52 for optic chiasm with respect to multi-atlas segmentation method (MA). Conclusion: A MAML method has been proposed for automated segmentation of head-and-neck CT images with improved performance. It provides the comparable result in brainstem and the improved result in optic chiasm compared with MA. Xuhua Ren and Hao Gao were partially supported by the NSFC (#11405105), the 973 Program (#2015CB856000), and the Shanghai Pujiang Talent Program (#14PJ1404500).

60 APPLIED LIFE SCIENCES↗

DOE OSTI2017

Structural and magnetic characterization of three tetranuclear Cu(II) complexes with face-sharing-dicubane/double-open-cubane like core framework

Three novel tetranuclear copper(II) complexes namely [Cu{sub 4}(L{sup 1}){sub 4}]∙2(dmf) (1), [Cu{sub 4}(L{sup 1}){sub 4}] (2) and [Cu{sub 4}(L{sup 2}){sub 2}(HL{sup 2}){sub 2}(H{sub 2}O){sub 2}]∙2(ClO{sub 4})·6(H{sub 2}O) (3) (H{sub 2}L{sup 1}, (E)−2-((1-hydroxybutan-2-ylimino)methyl)phenol; H{sub 2}L{sup 2}, (E)−2-((1-hydroxybutan-2-ylimino)methyl)−6-methoxyphenol)) were synthesized from the self-assembly of copper(II) perchlorate and the tridentate Schiff base ligands. The structural determination reveals that crystallizes in the monoclinic system with space group C2/c, whereas both the and crystallize in the triclinic system with space group P-1. and possess face-sharing dicubane core, on the other hand complex 3 has double open cubane core structure. The copper(II) ions in the cubane core are in distorted square planar geometries, and weak π…π and C–H…π interactions lead to formation of a 2D supramolecular architecture for and . At room temperature and , exhibit fluorescence with a quantum yield (Φ{sub s}) of 0.47, 0.49 and 0.38, respectively. Variable temperature magnetic susceptibility measurements in the range 2–300 K indicate an overall weak antiferromagnetic exchange coupling in all complexes. The PHI program was used to study their magnetic behaviour. In agreement with their face-sharing dicubane structure, a Hamiltonian of the type H =– J{sub 1}(S{sub 1}S{sub 2}+S{sub 1}S{sub 2’}+S{sub 1'}S{sub 2}+S{sub 1'}S{sub 2’}) – J{sub 2}S{sub 1}S{sub 1’}, where S{sub 1} = S{sub 1’} = S{sub 2} = S{sub 2’} = S{sub Cu} =1/2, was used for studying and . Simulations performed suggest magnetic exchange constants with values close to J{sub 1} =−20 cm{sup −1} and J{sub 2} =0 cm{sup -1} for these complexes. On the other hand, the spin Hamiltonian H =– J{sub 1}(S{sub 1}S{sub 4}+S{sub 2}S{sub 3}) – J{sub 2}(S{sub 1}S{sub 3}+S{sub 2}S{sub 4}) – J{sub 3}S{sub 1}S{sub 2}, where S{sub 1} = S{sub 2} = S{sub 3} = S{sub 4} = S{sub Cu} =1/2, was used to study the magnetic behaviour of the double open cubane core of and a good agreement between the experimental and simulated results was found by using the parameters g{sub 1} = g{sub 2} =2.20, g{sub 3} = g{sub 4} =2.18, J{sub 1} =−36 cm{sup -1}, J{sub 2} =−44 cm{sup -1} and J{sub 3} =0 cm{sup -1}. - Graphical abstract: Tetranuclear Cu(II) complexes with face-sharing-dicubane / double-open-cubane like core frameworks were synthesized and characterized by crystal structure and magnetic analysis. Variable temperature magnetic properties corroborate with their structural arrangement. - Highlights: • Novel tetranuclear copper(II) complexes have been structurally characterized. • Complexes possess face-sharing dicubane/double open cubane core structures. • Variable temperature magnetic measurements reveal antiferromagnetic coupling. • PHI program was used to explain the observed magnetic properties.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2023

Simulations and analysis tools for charge-exchange (d, 2 He) reactions in inverse kinematics with the AT-TPC

Charge-exchange (d, 2 He) reactions in inverse kinematics at intermediate energies are a very promising method to investigate the Gamow–Teller transition strength in unstable nuclei. A simulation and analysis software based on the attpcroot package was developed to study this type of reactions with the active-target time projection chamber (AT-TPC). The simulation routines provide a realistic detector response that can be used to understand and benchmark experimental data. Analysis tools and correction routines can be developed and tested from simulations in ATTPCROOT , because they are processed in the same way as the real data. In particular, we study the feasibility of using coincidences with beam-like particles to unambiguously identify the (d, 2 He) reaction channel, and to develop a kinematic fitting routine for future applications. More technically, the impact of space-charge effects in the track reconstruction, and a possible correction method are investigated in detail. Finally, this analysis and simulation package constitutes an essential part of the software development for the fast-beams program with the AT-TPC.

(d,2He)↗

DOE OSTI2022

Quantization: History and problems

In this work, I explore the concept of quantization as a mapping from classical phase space functions to quantum operators. I discuss the early history of this notion of quantization with emphasis on the works of Schrödinger and Dirac, and how quantization fit into their overall understanding of quantum theory in the 1920's. Dirac, in particular, proposed a quantization map which should satisfy certain properties, including the property that quantum commutators should be related to classical Poisson brackets in a particular way. However, in 1946, Groenewold proved that Dirac's mapping was inconsistent, making the problem of defining a rigorous quantization map more elusive than originally expected. This result, known as the Groenewold-Van Hove theorem, is not often discussed in physics texts, but here I will give an account of the theorem and what it means for potential ``corrections” to Dirac's scheme. Other proposals for quantization have arisen over the years, the first major one being that of Weyl in 1927, which was later developed by many, including Groenewold, and which has since become known as Weyl Quantization in the mathematical literature. Another, known as Geometric Quantization, formulates quantization in differential-geometric terms by appealing to the character of classical phase spaces as symplectic manifolds; this approach began with the work of Souriau, Kostant, and Kirillov in the 1960's. I will describe these proposals for quantization and comment on their relation to Dirac's original program. Along the way, the problem of operator ordering and of quantizing in curvilinear coordinates will be described, since these are natural questions that immediately present themselves when thinking about quantization.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗