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DOE OSTI2016

Los Alamos National Laboratory SAVY-4000 Field Surveillance Plan Update for 2016

The Packaging Surveillance Program section of the Department of Energy (DOE) Manual 441.1-1, Nuclear Material Packaging Manual (DOE 2008), requires DOE contractors to “ensure that a surveillance program is established and implemented to ensure the nuclear material storage package continues to meet its design criteria.” The Los Alamos National Laboratory (LANL) SAVY-4000 Field Surveillance Plan was first issued in FY 2013 (Kelly et al. 2013). The surveillance plan is reviewed annually and updated as necessary based on SAVY-4000 surveillance and other surveillance findings, as well as results of the lifetime extension studies (Blair et al. 2012, Weis et al. 2015a). The LANL SAVY-4000 Field Surveillance Plan Update was issued in 2014 (Kelly et al. 2014). This 2016 update reflects changes to the surveillance plan resulting from restrictions on handling residue materials greater than 500 g, the addition of specific engineering judgment containers, and 2015 surveillance findings. The SAVY-4000 container has a design life of five years, which was chosen as a conservative estimate of the functional properties of the materials used in the construction of the SAVY 4000 when exposed to the potential insults including temperature, corrosive materials and gases, and radiation. The SAVY-4000 container design basis is described in a safety analysis report (Anderson et al. 2013). In the National Nuclear Security Administration's (NNSA’s) approval of the safety analysis report, it was recommended that the design life clock begin on March 2014 (Nez et al. 2014). However, it is expected that a technical basis can be developed to extend the design life of the SAVY-4000 containers to approximately 40 years (Blair et al. 2012, Weis et al. 2015a). This surveillance plan update covers five years (2015–2019) and is developed to ensure SAVY-4000 containers meet their design criteria over the current five-year design life and to gather data that can be used in developing the technical basis for a 40-year design life. The technical basis for the longer design life will be developed based on the results of this surveillance plan and the concurrent lifetime extension studies (Blair et al. 2012, Weis et al. 2015a). A long-term surveillance plan will be developed by the completion of this plan and will be based on the results of the first several years of this five-year surveillance plan and the lifetime extension studies. In addition, the current Hagan container population is so large (approximately 3,500 LANL-wide, approximately 3,000 in PF-4) that it is anticipated Hagan containers will be in use for many years to come. Therefore, this plan includes surveillance activities for the Hagan container system during the time it takes to replace the Hagan containers with manually-compliant containers such as the SAVY 4000. These Hagan examinations not only provide information to determine if additional Hagan surveillance is needed, but also support SAVY lifetime-extension studies because some of the container components are made from similar material (e.g., stainless steel and Viton).

42 ENGINEERING↗

DOE OSTI2022

Hardware-Accelerated Ray Tracing of CAD-Based Geometry for Monte Carlo Radiation Transport

Monte Carlo radiation transport (MCRT) methods have been used to simulate radiation environments for many decades by tracking individual particles through a model to accumulate statistical information. MCRT geometry is historically formed using the constructive solid geometry (CSG). Recently, significant work has been performed to support simulations using computer-aided design (CAD)-based tessellated surfaces to support highly complex geometries. Ray tracing acceleration data structures from the rendering and visualization community are applied to accelerate particle tracking in CAD-based models. Despite these efforts, CSG representations provide the superior performance in surface intersection operations during particle flight. Concurrently, pseudo Monte Carlo methods have become prevalent in rendering applications to support more realistic models for scattering media, motivating innovations that are advantageous for MCRT simulations. Finally, the authors’ work extends these innovations by employing Intel’s Embree ray tracing kernel within a geometry toolkit for Monte Carlo to improve the simulation performance using CAD-based models by factors of 1.5 to 2.

42 ENGINEERING↗

DOE OSTI2019

FCC-hh: The Hadron Collider

Particle physics has arrived at an important moment of its history. The discovery of the Higgs boson, with a mass of 125 GeV, completes the matrix of particles and interactions that has constituted the “Standard Model” for several decades. This model is a consistent and predictive theory, which has so far proven successful at describing all phenomena accessible to collider experiments. However, several experimental facts do require the extension of the Standard Model and explanations are needed for observations such as the abundance of matter over antimatter, the striking evidence for dark matter and the non-zero neutrino masses. Theoretical issues such as the hierarchy problem, and, more in general, the dynamical origin of the Higgs mechanism, do likewise point to the existence of physics beyond the Standard Model. This report contains the description of a novel research infrastructure based on a highest-energy hadron collider with a centre-of-mass collision energy of 100 TeV and an integrated luminosity of at least a factor of 5 larger than the HL-LHC. It will extend the current energy frontier by almost an order of magnitude. The mass reach for direct discovery will reach several tens of TeV, and allow, for example, to produce new particles whose existence could be indirectly exposed by precision measurements during the earlier preceding e+e– collider phase. This collider will also precisely measure the Higgs self-coupling and thoroughly explore the dynamics of electroweak symmetry breaking at the TeV scale, to elucidate the nature of the electroweak phase transition. WIMPs as thermal dark matter candidates will be discovered, or ruled out. As a single project, this particle collider infrastructure will serve the world-wide physics community for about 25 years and, in combination with a lepton collider (see FCC conceptual design report volume 2), will provide a research tool until the end of the 21st century. Collision energies beyond 100 TeV can be considered when using high-temperature superconductors. The European Strategy for Particle Physics (ESPP) update 2013 stated “To stay at the forefront of particle physics, Europe needs to be in a position to propose an ambitious post-LHC accelerator project at CERN by the time of the next Strategy update”. The FCC study has implemented the ESPP recommendation by developing a long-term vision for an “accelerator project in a global context”. This document describes the detailed design and preparation of a construction project for a post-LHC circular energy frontier collider “in collaboration with national institutes, laboratories and universities worldwide”, and enhanced by a strong participation of industrial partners. Now, a coordinated preparation effort can be based on a core of an ever-growing consortium of already more than 135 institutes worldwide. The technology for constructing a high-energy circular hadron collider can be brought to the technology readiness level required for constructing within the coming ten years through a focused R&D programme. The FCC-hh concept comprises in the baseline scenario a power-saving, low-temperature superconducting magnet system based on an evolution of the Nb3Sn technology pioneered at the HL-LHC, an energy-efficient cryogenic refrigeration infrastructure based on a neon-helium (Nelium) light gas mixture, a high-reliability and low loss cryogen distribution infrastructure based on Invar, high-power distributed beam transfer using superconducting elements and local magnet energy recovery and re-use technologies that are already gradually introduced at other CERN accelerators. On a longer timescale, high-temperature superconductors can be developed together with industrial partners to achieve an even more energy efficient particle collider or to reach even higher collision energies.The re-use of the LHC and its injector chain, which also serve for a concurrently running physics programme, is an essential lever to come to an overall sustainable research infrastructure at the energy frontier. Strategic R&D for FCC-hh aims at minimising construction cost and energy consumption, while maximising the socio-economic impact. It will mitigate technology-related risks and ensure that industry can benefit from an acceptable utility. Concerning the implementation, a preparatory phase of about eight years is both necessary and adequate to establish the project governance and organisation structures, to build the international machine and experiment consortia, to develop a territorial implantation plan in agreement with the host-states’ requirements, to optimise the disposal of land and underground volumes, and to prepare the civil engineering project. Such a large-scale, international fundamental research infrastructure, tightly involving industrial partners and providing training at all education levels, will be a strong motor of economic and societal development in all participating nations. The FCC study has implemented a set of actions towards a coherent vision for the world-wide high-energy and particle physics community, providing a collaborative framework for topically complementary and geographically well-balanced contributions. This conceptual design report lays the foundation for a subsequent infrastructure preparatory and technical design phase.

43 PARTICLE ACCELERATORS↗

DOE OSTI2020

High Thermoelectric Performance in the New Cubic Semiconductor AgSnSbSe 3 by High-Entropy Engineering

We investigate the structural and physical properties of the AgSn m SbSe m+2 system with m = 1-20 (i.e., SnSe matrix and ~5-50% AgSbSe 2 ) from atomic, nano, and macro length scales. We find the 50:50 composition, with m = 1 (i.e., AgSnSbSe 3 ), forms a stable cation-disordered cubic rock-salt p-type semiconductor with a special multi-peak electronic valence band structure. AgSnSbSe 3 has an intrinsically low lattice thermal conductivity of ~0.47 W m -1 K -1 at 673 K owing to the synergy of cation disorder, phonon anharmonicity, low phonon velocity, and low-frequency optical modes. Furthermore, Te alloying on Se sites creates a quinary high-entropy NaCl-type solid solution AgSnSbSe 3-x Te x with randomly disordered cations and anions. The extra point defects and lattice dislocations lead to glass-like lattice thermal conductivities of ~0.32 W m -1 K -1 at 723 K and higher hole carrier concentration than AgSnSbSe 3 . Concurrently, the Te alloying promotes greater convergence of the multiple valence band maxima in AgSnSbSe 1.5 Te 1.5 , the composition with the highest configurational entropy. Facilitated by these favorable modifications, we achieve a high average power factor of ~9.54 μW cm -1 K -2 (400-773 K), a peak thermoelectric figure of merit ZT of 1.14 at 723 K, and a high average ZT of ~1.0 over a wide temperature range of 400-773 K in AgSnSbSe 1.5 Te 1.5 .

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2023

Validating Connected, Automated, and Electric Vehicle Models and Simulation - Research Performance Progress Report

The objective of this project is to test connected and automated vehicles with both electrified and internal combustion engine powertrains to support updates and validation of modeling and simulation tools. This includes the development of the components and network architecture to execute and collect empirical data for multiple scenarios and traffic interactions. Specific program objectives include: • Translate Lab algorithms into vehicle and infrastructure controls • Conduct physical testing at realistic scale • Evaluate system performance • Improve models using empirical data • Improve control algorithms from lessons learned • Identify system and algorithm assumptions which need refinement It is important to note that the objective of this project was not to demonstrate the efficacy of the selected algorithms to improve energy efficiency but rather to validate and improve modeling and simulation tools using empirical data. While it is a desirable outcome to concurrently demonstrate improved energy efficiency through use of these algorithms, and in most cases that was the outcome, the success of this project was not predicated on the performance of the algorithm towards improving energy efficiency across all scenarios and test matrices.

32 ENERGY CONSERVATION, CONSUMPTION, AND UTILIZATI↗

DOE OSTI2018

Fixation of CO 2 and CO on a diverse range of carbohydrates using anaerobic, non-photosynthetic mixotrophy

Biological CO 2 fixation is an important technology that can assist in combating climate change. Here, we show an approach called anaerobic, non-photosynthetic mixotrophy can result in net CO 2 fixation when using a reduced feedstock. This approach uses microbes called acetogens that are capable of concurrent utilization of both organic and inorganic substrates. In this study, we investigated the substrate utilization of 17 different acetogens, both mesophilic and thermophilic, on a variety of different carbohydrates and gases. Compared to most model acetogen strains, several non-model mesophilic strains displayed greater substrate flexibility, including the ability to utilize disaccharides, glycerol and an oligosaccharide, and growth rates. Three of these non-model strains ( Blautia producta , Clostridium scatologenes and Thermoanaerobacter kivui ) were chosen for further characterization, under a variety of conditions including H 2 - or syngas-fed sugar fermentations and a CO 2 -fed glycerol fermentation. In all cases, CO 2 was fixed and carbon yields approached 100%. Finally, the model acetogen C. ljungdahlii was engineered to utilize glucose, a non-preferred sugar, while maintaining mixotrophic behavior. This work demonstrates the flexibility and robustness of anaerobic, non-photosynthetic mixotrophy as a technology to help reduce CO 2 emissions.

09 BIOMASS FUELS↗

DOE OSTI2027

Conceptual design of highly-constrained splitters for the FFA@CEBAF energy upgrade study

The Continuous Electron Beam Accelerator Facility (CEBAF) at Jefferson Lab is investigating a significant energy upgrade utilizing Fixed-Field Alternating-gradient (FFA) recirculating arcs. This upgrade requires the design of complex horizontal beam splitters to manage up to six concurrent beam passes. This paper presents the conceptual design of these splitters, which are subject to severe physical constraints imposed by the existing accelerator tunnel and multifaceted beam dynamics requirements for matching into the permanent-magnet FFA arcs. The design methodology, centered on multi-pass simulations in the Bmad toolkit, is detailed from the initial geometric layout through the advanced optics matching. Key results include a robust geometric arrangement that fits within the spatial boundaries and the development of multiple, flexible optics matching solutions. Furthermore, the design integrates a viable scheme for extracting high-energy beams for the experimental halls, a critical operational requirement. This work establishes a comprehensive and viable conceptual design, forming a baseline for future engineering and performance optimization studies.

Bodenstein, R.M. [Thomas Jefferson National Accele↗

DOE OSTI2025

Electrical Energy Storage by Poly(ionic Liquids)

Abstract Manipulating van der Waals (vdW) and ionic interactions in polymers enable energy storage and formations of active or passive components of electrical circuits. The energy storage is achieved by electrically activating ion pairs containing polymers, which create ergotropically favorable non‐equilibrium gradient states. Molecular‐level events responsible for this behavior involve concurrent ion pairs' polarization‐depolarization gradients and conformational changes of aliphatic tails that collectively contribute to lowering local disorder states. Manipulating ionic and vdW interactions stabilizes polarized anion‐cation pairs, thus maintaining electrical energy storage for extended periods. These transparent and easily moldable materials require no multilayered assemblies, and their functional features depend upon polarization conditions and ionic‐vdW interactions, making them applicable in energy storage and other devices transcending classical time intricacy limits.

Liu, Jiahui [Department of Materials Science and E↗

DOE OSTI2025

Electrical Energy Storage by Poly(ionic Liquids)

Liu, Jiahui [Department of Materials Science and E↗

DOE OSTI2020

A Comprehensive Review and Qualitative Analysis of Micro-Combined Heat and Power Modeling Approaches

Concurrent production of electrical and thermal energy from a Combined Heat and Power (CHP) device is an attractive tool to address the growing energy needs of the planet. Micro CHP (µCHP) systems can reduce a building’s primary energy consumption, reduce carbon footprint, and enhance resiliency. Modeling of the µCHP helps understand the system from multiple perspectives and helps discover errors earlier, improves impact analysis and simulation of system solutions for ease of integration with the building. Consequently, there is a need for analysis of the impact of µCHP modeling approach on its reliability and flexibility. The primary objective of this paper is to review the state-of-the art models in the µCHP space with a focus towards internal combustion engine as the primary mover (PM) and limit the study to system modeling, calibration, and validation methodologies. Based on the analysis, recommendations for further model considerations and refinements are presented.

42 ENGINEERING↗

DOE OSTI2014

Site-Directed Research and Development Fiscal Year 2013 Annual Report

A hallmark of high-performance research and development is sustained achievement that endures. R&D organizations and laboratories have changed the course of technology and the world, and their innovations impact us for generations. At the center of the Nevada National Security Site’s (NNSS) science, technology, and engineering (ST&E) mission is the Site-Directed Research and Development Program (SDRD), which, through sustained achievement, has had an indelible impact on our mission and altered some of our most important work for the foreseeable future. The innovations created in the SDRD program have a remarkably high return on investment, and the SDRD program has helped raise the overall emphasis on the ST&E mission. In recent years the technology mission and its importance to the long-term vitality of the NNSS has been a prominent focus of National Security Technologies, LLC (NSTec). For example, NSTec created the Chief Technology Officer (CTO) position and filled it in August 2013 (see Foreword). SDRD was functionally realigned to report to the CTO concurrent with this change in leadership structure. A new corporate systems–based approach to strategic applied science and technology is starting to materialize, and expectations are that this shift of attention to technology innovation will bring about powerful outcomes for our mission and customers.

information sciences↗

DOE OSTI2024

Fluid inertia controls mineral precipitation and clogging in pore to network-scale flows

Mineral precipitation caused by fluid mixing presents complex control and predictability challenges in a variety of natural and engineering processes, including carbon mineralization, geothermal energy, and microfluidics. Precipitation dynamics, particularly under the influence of fluid flow, remain poorly understood. Combining microfluidic experiments and three-dimensional reactive transport simulations, we demonstrate that fluid inertia controls mineral precipitation and clogging at flow intersections, even in laminar flows. We observe distinct precipitation regimes as a function of Reynolds number (Re). At low Reynolds numbers (Re < 10), precipitates form a thin, dense layer along the mixing interface, which shuts precipitation off, while at high Reynolds numbers (Re > 50), strong three-dimensional flows significantly enhance precipitation over the entire intersection, resulting in rapid clogging. When injection rates from two inlets are uneven, flow symmetry-breaking leads to unexpected flow bifurcation phenomena, which result in enhanced concurrent precipitation in both downstream channels. Finally, we extend our findings to rough channel networks and demonstrate that the identified inertial effects on precipitation at the intersection scale are also present and even more dramatic at the network scale. This study sheds light on the fundamental mechanisms underlying mixing-induced mineral precipitation and provides a framework for designing and optimizing processes involving mineral precipitation.

Science & Technology - Other Topics↗

DOE OSTI2024

Zeolite-promoted platinum catalyst for efficient reduction of nitrogen oxides with hydrogen

Internal combustion engine fueled by carbon-free hydrogen (H 2 -ICE) offers a promising alternative for sustainable transportation. Herein, we report a facile and universal strategy through the physical mixing of Pt catalyst with zeolites to significantly improve the catalytic performance in the selective catalytic reduction of nitrogen oxides (NO x ) with H 2 (H 2 -SCR), a process aiming at NO x removal from H 2 -ICE. Via the physical mixing of Pt/TiO 2 with Y zeolite (Pt/TiO 2 + Y), a remarkable enhancement of NO x reduction activity and N 2 selectivity was simultaneously achieved. The incorporation of Y zeolite effectively captured the in-situ generated water, fostering a water-rich environment surrounding the Pt active sites. This environment weakened the NO adsorption while concurrently promoting the H 2 activation, leading to the strikingly elevated H 2 -SCR activity and N 2 selectivity on Pt/TiO 2 + Y catalyst. This study provides a unique, easy and sustainable physical mixing approach to achieve proficient heterogeneous catalysis for environmental applications.

36 MATERIALS SCIENCE↗

DOE OSTI2021

Concurrent Shape and Topology Optimization

The typical topology optimization workflow uses a design domain that does not change during the optimization process. Consequently, features of the design domain, such as the location of loads and constraints, must be determined in advance and are not optimizable. A method is proposed herein that allows the design domain to be optimized along with the topology. This approach uses topology and shape derivatives to guide nested optimizers to the optimal topology and design domain. The details of the method are discussed, and examples are provided that demonstrate the utility of this approach.

42 ENGINEERING↗

DOE OSTI2025

Classical Benchmarks for Variational Quantum Eigensolver Simulations of the Hubbard Model

Simulating the Hubbard model is of great interest to a wide range of applications within condensed matter physics, however its solution on classical computers remains challenging in dimensions larger than one. The relative simplicity of this model, embodied by the sparseness of the Hamiltonian matrix, allows for its efficient implementation on quantum computers, and for its approximate solution using variational algorithms such as the variational quantum eigensolver. While these algorithms have been shown to reproduce the qualitative features of the Hubbard model, their quantitative accuracy in terms of producing true ground state energies and other properties, and the dependence of this accuracy on the system size and interaction strength, the choice of variational ansatz, and the degree of spatial inhomogeneity in the model, remains unknown. Here we present a rigorous classical benchmarking study, demonstrating the potential impact of these factors on the accuracy of the variational solution of the Hubbard model on quantum hardware, for systems with up to 32 qubits. We find that even when using the most accurate wavefunction ansÃ¤tze for the Hubbard model, the error in its ground state energy and wavefunction plateaus for larger lattices, while stronger electronic correlations magnify this issue. Concurrently, spatially inhomogeneous parameters and the presence of off-site Coulomb interactions only have a small effect on the accuracy of the computed ground state energies. Our study highlights the capabilities and limitations of current approaches for solving the Hubbard model on quantum hardware, and we discuss potential future avenues of research.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗

DOE OSTI2022

Novel Segregated Solid Propulsion System with Separately Stored Fuel and Oxidizer

Abstract The development and experimentation of a solid propulsion concept consisting of separate hydrogen‐rich solid propellant and solid oxidizer grains is presented. This system consists of an extremely fuel‐rich solid propellant, which, once ignited, undergoes a self‐sustaining decomposition to release fuel‐rich product gases, which are particularly rich in hydrogen gas. These relatively high‐temperature gases subsequently react with a solid oxidizer grain stored downstream. Progress in high‐nitrogen materials has allowed for the synthesis of fuel‐rich compounds that can store significant amounts of hydrogen, with little or no bound oxygen. With these new developments in propellant chemistry, a unique segregated propulsion system has been developed, creating an all‐solid propulsion system that combusts analogously to a reverse hybrid rocket system. Because of the physical separation of fuel and oxidizer, a higher level of safety is achieved which concurrently allows for the utilization of higher energy ingredients without the penalty of higher sensitivity. Theoretical performance calculations and experimental data have shown the potential for this system to compete with existing composite rocket propellants while having significant benefits in terms of safety, toxicity, and mission space. This paper presents a detailed overview of the conception, development, and testing of this propulsion system.

42 ENGINEERING↗

DOE OSTI2024

Tomography of entangling two-qubit logic operations in exchange-coupled donor electron spin qubits

Scalable quantum processors require high-fidelity universal quantum logic operations in a manufacturable physical platform. Donors in silicon provide atomic size, excellent quantum coherence and compatibility with standard semiconductor processing, but no entanglement between donor-bound electron spins has been demonstrated to date. Here we present the experimental demonstration and tomography of universal one- and two-qubit gates in a system of two weakly exchange-coupled electrons, bound to single phosphorus donors introduced in silicon by ion implantation. We observe that the exchange interaction has no effect on the qubit coherence. We quantify the fidelity of the quantum operations using gate set tomography (GST), and we use the universal gate set to create entangled Bell states of the electrons spins, with fidelity 91.3 ± 3.0%, and concurrence 0.87 ± 0.05. These results form the necessary basis for scaling up donor-based quantum computers.

42 ENGINEERING↗

DOE OSTI2020

Effects of secondary void-initiating particles on the steady-state crack growth resistance of high-strength steel

In this investigation, we focus on the dependence of stable crack growth resistance, as measured by the short-rod fracture toughness test, on secondary void-initiating particles such as AlN and Ti-based grain-refining precipitates in a variety of high-strength steels with tempered martensitic microstructures. The model developed by Ritchie and Thompson is modified to illustrate the significant amounts of toughening that can result from the refinement of secondary particles. Analysis of the data suggests that material strength is a predominant factor in increasing the short-rod fracture toughness relative to linear-elastic measures of initiation fracture toughness, but the extent of toughening is limited by the size and number density of secondary particles in the microstructure. The variation in estimates of secondary microvoid initiation and growth strains with precipitate size reinforce the notion that primary fracture at non-metallic inclusions and secondary fracture at smaller particles occur as sequential processes with a degree of concurrence that is dependent on the state of precipitation in both particle dispersions. Toughening in this connection is maximized by increases in microvoid growth strain that result from decreases in the size and areal number density of secondary void-initiating particles. Finally, the occurrence of transient instabilities during crack extension in short-rod specimens is explained with a phenomenological model that relates crack growth stability to natural variations in the dispersion of secondary void-initiating particles in the microstructure.

42 ENGINEERING↗