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DOE OSTI2022

Electron-Hadron Colliders: EIC, LHeC and FCC-eh

Electron-hadron colliders are the ultimate tool for high-precision quantum chromodynamics studies and provide the ultimate microscope for probing the internal structure of hadrons. The electron is an ideal probe of the proton structure because it provides the unmatched precision of the electromagnetic interaction, as the virtual photon or vector bosons probe the proton structure in a clean environment, the kinematics of which is uniquely determined by the electron beam and the scattered lepton, or the hadronic final state accounting appropriately for radiation. The Hadron Electron Ring Accelerator HERA (DESY, Hamburg, Germany) was the only electron-hadron collider ever operated (1991–2007) and advanced the knowledge of quantum chromodynamics and the proton structure, with implications for the physics studied in RHIC (BNL, Upton, NY) and the LHC (CERN, Geneva, Switzerland). Recent technological advances in the field of particle accelerators pave the way to realize next-generation electron-hadron colliders that deliver higher luminosity and enable collisions in a much broader range of energies and beam types than HERA. Electron-hadron colliders combine challenges from both electron and hadron machines besides facing their own distinct challenges derived from their intrinsic asymmetry. This review paper will discuss the major features and milestones of HERA and will examine the electron-hadron collider designs of the Electron-Ion Collider (EIC) currently under construction at BNL, the CERN’s Large Hadron electron Collider (LHeC), at an advanced stage of design and awaiting approval, and the Future Circular lepton-hadron Collider (FCC-eh).

43 PARTICLE ACCELERATORS↗

DOE OSTI2021

IACMI–The Composites Institute Efforts in Current and Post–COVID-19 Manufacturing Era—Innovations and Sustainability

Institute for Advanced Composites Manufacturing Innovation (IACMI)–The Composites Institute comprises 150 industry members making up the supply chain from material suppliers; Tiers 1, 2, and 3 original equipment manufacturer (OEM)s and fabricators; academia; and national laboratories. In this work, the institute is addressing the needs for medical systems support in response to the coronavirus 2019 (COVID-19) crisis and the recovery of the U.S. composites industry and connected manufacturing supply chains. The impact of the current and post-COVID response by IACMI and its partners extends across health care, automotive, transportation, construction, infrastructure, aerospace, sports, marine, and industrial sectors. Sustainability and circular economy of advanced materials and manufacturing play a key role in overall reduced embodied energy. This technical note provides a summary of IACMI efforts in response to COVID-19 and outlook for the post-COVID era with a focus on sustainable advanced materials and manufacturing.

36 MATERIALS SCIENCE↗

DOE OSTI2026

Generative Models for Crystalline Materials

Understanding structure-property relationships in materials is fundamental in condensed matter physics and materials science. Over the past few years, machine learning (ML) has emerged as a powerful tool for advancing this understanding and accelerating materials discovery. Early ML approaches primarily focused on constructing and screening large material spaces to identify promising candidates for various applications. More recently, research efforts have increasingly shifted toward generating crystal structures using end-to-end generative models. This review analyzes the current state of generative modeling for crystal structure prediction and de novo generation. It examines crystal representations, outlines the generative models used to design crystal structures, and evaluates their respective strengths and limitations. Furthermore, the review highlights experimental considerations for evaluating generated structures and provides recommendations for suitable existing software tools. Emerging topics, such as modeling disorder and defects, integration in advanced characterization, incorporating synthetic feasibility constraints, and model explainability are explored. Ultimately, this work aims to inform both experimental scientists looking to adapt suitable ML models to their specific circumstances and ML specialists seeking to understand the unique challenges related to inverse materials design and discovery.

Metni, Houssam [Karlsruhe Inst. of Technology (KIT↗

DOE OSTI2020

Performance Assessments of Demand Flexibility from Grid-Interactive Efficient Buildings: Issues and Considerations

This SEE Action Network report explains basic concepts and fundamental considerations for assessing the actual demand flexibility performance of buildings participating in demand flexibility programs and responding to time-varying retail rates. Demand flexibility is the capability of distributed energy resources (DERs) to adjust a building’s load profile across different timescales. Assessments determine the timing, location, quantity, and quality of grid services provided. The results can be used for financial settlements and to improve performance of demand flexibility, support its consideration in resource potential studies and electricity system planning, and contribute to cost-effectiveness evaluations. While practitioners and regulators regularly find opportunities to improve performance assessments of demand-related services, to a large degree current best practices are sufficient for basic service offerings as demand flexibility is implemented today. However, advances in assessment practices will be required in a future with grid-interactive efficient buildings (GEBs) that provide continuous demand flexibility by integrating multiple DERs and flexibility modes (load shed, load shift, modulate, and generate). Example practices include using new baseline constructs—including whether baselines are even required for certain building flexibility modes or configurations, deploying more advanced metering and analytics, further developing cybersecurity standards, improving communication standards for increased interoperability, and establishing performance metrics and assessment procedures for load modulation as it is more fully defined and implemented. This report provides information on prioritizing and designing performance assessment elements for demand flexibility programs and time-varying retail rates, assessment protocols, and research and development needs. Additional research sponsored by DOE’s Building Technologies Office offers more detailed technical information on assessing performance of demand flexibility, including definition of performance metrics.

24 POWER TRANSMISSION AND DISTRIBUTION↗

DOE OSTI2022

Employing Technology to Enable Remote Research Charrettes as a Method for Engaging Industry and Uncovering Best Practices: A Novel Approach for a Post-COVID-19 World

Methods to collect data in construction engineering and management (CEM) research are evolving, informed by recent technological advancements. One such method is research charrettes that allow effective interactions and knowledge sharing between expert industry practitioners and academic researchers, all colocated in a single venue, enabling rich data collection and live communication. A pivot point in technological evolution occurred with the COVID-19 pandemic, forcing a global shift to remote work. Hence, planned in-person research charrettes had to shift to remote sessions, relying on virtual conferencing platforms and online data collection mechanisms. Technology-enabled charrettes have allowed the authors to collect significantly richer data sets and ensure a more diverse representation of participants, while saving tremendous amounts of time. With the continuing emergence of technological applications, the world might not go back to functioning fully in person. The authors believe remote research charrettes (RRCs) will still be used in a post-COVID-19 world because of their superior performance. This paper builds on a previous publication that described traditional research charrettes as a method to enhance CEM research a decade ago; it offers a significantly updated and improved RRC method based on the knowledge gained from transitioning a dozen in-person charrettes into RRCs. It also presents performance comparisons between RRCs and traditional charrettes by quantifying metrics indicating how RRCs are more time-efficient and cost-saving, harness more participants from more diverse locations, and enable the collection of richer data sets and four times more industry comments and expert feedback. This paper also provides guidance on the integration of technology with traditional research charrettes, hence contributing to the CEM body of knowledge.

42 ENGINEERING↗

NASA NTRS1988

Apollo Lightcraft Project

This second year of the NASA/USRA-sponsored Advanced Aeronautical Design effort focused on systems integration and analysis of the Apollo Lightcraft. This beam-powered, single-stage-to-orbit vehicle is envisioned as the shuttlecraft of the 21st century. The five person vehicle was inspired largely by the Apollo Command Module, then reconfigured to include a new front seat with dual cockpit controls for the pilot and co-pilot, while still retaining the 3-abreast crew accommodations in the rear seat. The gross liftoff mass is 5550 kg, of which 500 kg is the payload and 300 kg is the LH2 propellant. The round trip cost to orbit is projected to be three orders of magnitude lower than the current space shuttle orbiter. The advanced laser-driven 5-speed combined-cycle engine has shiftpoints at Mach 1, 5, 11 and 25+. The Apollo Lightcraft can climb into low Earth orbit in three minutes, or fly to any spot on the globe in less than 45 minutes. Detailed investigations of the Apollo Lightcraft Project this second year further evolved the propulsion system design, while focusing on the following areas: (1) man/machine interface; (2) flight control systems; (3) power beaming system architecture; (4) re-entry aerodynamics; (5) shroud structural dynamics; and (6) optimal trajectory analysis. The principal new findings are documented. Advanced design efforts for the next academic year (1988/1989) will center on a one meter+ diameter spacecraft: the Lightcraft Technology Demonstrator (LTD). Detailed engineering design and analyses, as well as critical proof-of-concept experiments, will be carried out on this small, near-term machine. As presently conceived, the LTD could be constructed using state of the art components derived from existing liquid chemical rocket engine technology, advanced composite materials, and high power laser optics.

Myrabo, Leik N.↗

NASA NTRS1978

Computational advances in fluid dynamics

An office size digital computer with capabilities exceeding a CDC 7600 can be constructed for less than 300 K and spectral methods offer a factor ten improvement over finite difference methods. Integration of these facts can produce two orders of magnitude reduction in cost of fluid dynamic computations and permit solution of 3-D problems which were not previously feasible.

Taylor, T. D.↗

NASA NTRS1980

Spacecraft radiators for advanced mission requirements

Design requirements for spacecraft heat rejection systems are identified, and their impact on the construction of conventional pumped fluid and hybrid heat pipe/pumped fluid radiators is evaluated. Heat rejection systems to improve the performance or reduce the cost of the spacecraft are proposed. Heat rejection requirements which are large compared to those of existing systems and mission durations which are relatively long, are discussed.

Leach, J. W.↗

NASA NTRS2012

Custom Machines Advance Composite Manufacturing

Here is a brief list of materials that NASA will not be using to construct spacecraft: wood, adobe, fiberglass, bone. While it might be obvious why these materials would not make for safe space travel, they do share a common characteristic with materials that may well be the future foundation of spacecraft design: They all are composites. Formed of two or more unlike materials - such as cellulose and lignin in the case of wood, or glass fibers and plastic resin in the case of fiberglass-composites provide enhanced mechanical and physical properties through the combination of their constituent materials. For this reason, composites are used in everything from buildings, bathtubs, and countertops to boats, racecars, and sports equipment. NASA continually works to develop new materials to enable future space missions - lighter, less expensive materials that can still withstand the extreme demands of space travel. Composites such as carbon fiber materials offer promising solutions in this regard, providing strength and stiffness comparable to metals like aluminum but with less weight, allowing for benefits like better fuel efficiency and simpler propulsion system design. Composites can also be made fatigue tolerant and thermally stable - useful in space where temperatures can swing hundreds of degrees. NASA has recently explored the use of composites for aerospace applications through projects like the Composite Crew Module (CCM), a composite-constructed version of the aluminum-lithium Multipurpose Crew Capsule. The CCM was designed to give NASA engineers a chance to gain valuable experience developing and testing composite aerospace structures.

Source record↗

NASA NTRS1987

Test results of a 60 volt bipolar nickel-hydrogen battery

In July, l986, a high-voltage nickel-hydrogen battery was assembled at the NASA Lewis Research Center. This battery incorporated bipolar construction techniques to build a 50-cell stack with approximately 1.0 A-hr capacity (C) and an open-circuit voltage of 65 V. The battery was characterized at both low and high current rates prior to pulsed and nonpulsed discharges. Pulse discharges at 5 and 10 C were performed before placing the battery on over 1400, 40% depth-of-discharge, low-earth-orbit cycles. The successful demonstration of a high-voltage bipolar battery in one containment vessel has advanced the technology to where nickel-hydrogen high-voltage systems can be constructed of several modules instead of hundreds of individual cells.

Cataldo, Russell L.↗

DOE OSTI2022

Super‐Hydrophilic Microporous Ni(OH) x /Ni 3 S 2 Heterostructure Electrocatalyst for Large‐Current‐Density Hydrogen Evolution

Abstract Exploiting active and stable non‐precious metal electrocatalysts for alkaline hydrogen evolution reaction (HER) at large current density plays a key role in realizing large‐scale industrial hydrogen generation. Herein, a self‐supported microporous Ni(OH) x /Ni 3 S 2 heterostructure electrocatalyst on nickel foam (Ni(OH) x /Ni 3 S 2 /NF) that possesses super‐hydrophilic property through an electrochemical process is rationally designed and fabricated. Benefiting from the super‐hydrophilic property, microporous feature, and self‐supported structure, the electrocatalyst exhibits an exceptional HER performance at large current density in 1.0 M KOH, only requiring low overpotential of 126, 193, and 238 mV to reach a current density of 100, 500, and 1000 mA cm −2 , respectively, and displaying a long‐term durability up to 1000 h, which is among the state‐of‐the‐art non‐precious metal electrocatalysts. Combining hard X‐rays absorption spectroscopy and first‐principles calculation, it also reveals that the strong electronic coupling at the interface of the heterostructure facilitates the dissociation of H 2 O molecular, accelerating the HER kinetics in alkaline electrolyte. This work sheds a light on developing advanced non‐precious metal electrocatalysts for industrial hydrogen production by means of constructing a super‐hydrophilic microporous heterostructure.

Chemistry↗

DOE OSTI2023

Three-pole wigglers at NSLS-II

The National Synchrotron Light Source-II (NSLS-II) at Brookhaven National Lab (BNL) is a third-generation medium-energy storage ring with 3 GeV and sub-nm-rad horizontal emittance, equipped with a top-off capability of 500 mA. It is designed to deliver an extremely intense photon beam across a wide spectral range, from the far-infrared to the very hard X-ray region. This outstanding performance is achieved through a combination of bending magnets (BM), three-pole wigglers (3 PW), and advanced insertion device (ID) sources. Six three-pole wigglers have been constructed at the NSLS-II IDs Lab. These devices are used to produce broadband radiation with lower angular power density and to monitor the electron beam emittance and energy spread. Here, this paper describes the R&D activities focused on developing the required magnetic and mechanical designs, along with magnetic field optimization and the final magnetic measurement results. It also covers the spectral brightness, flux, power density, spatial and angular output properties of the 3 PWs, including their commissioning results and their effects on the performance of the NSLS-II storage ring.

36 MATERIALS SCIENCE↗

DOE OSTI2023

Engineered Wood: Sustainable Technologies and Applications

Natural wood has been used for construction, fuel, and furniture for thousands of years because of its versatility, renewability, and aesthetic appeal. However, new opportunities for wood are arising as researchers have developed ways to tune the material's optical, thermal, mechanical, and ionic transport properties by chemically and physically modifying wood's naturally porous structure and chemical composition. Such modifications can be used to produce sustainable, functional materials for various emerging applications such as automobiles, construction, energy storage, and environmental remediation. In this review, we highlight recent advancements in engineered wood for sustainable technologies, including thermal and light management, environmental remediation, nanofluidics, batteries, and structural materials with high strength-to-weight ratios. Additionally, the current challenges, opportunities, and future of wood research are discussed, providing a guideline for the further development of next-generation, sustainable wood-based materials.

36 MATERIALS SCIENCE↗

DOE OSTI2021

Accurate temperature determination from XRD and EXAFS measurements (Full Technical Final Report)

Measuring temperature is of fundamental importance for High Energy Density science (HED), for studying melting, phase transitions and equations of state. However, temperature determination of high pressure and high temperature (0.1-1 eV) condensed matter remains one of the biggest challenges in such experiments. This project used a combination of advanced experimental techniques and state-of-the-art computational methods to construct a framework relating the observed attenuation of X-ray diffraction (XRD) and Extended X-ray Absorption Fine Structure (EXAFS) signals due to thermal fluctuations to the actual temperature achieved in the experiments. This approach was benchmarked against low temperature resistive heating diamond anvil cell (DAC) experiments and cross-validated at higher pressure and temperature by combining the two complementary and independent techniques, diffraction and EXAFS.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗

DOE OSTI2023

Bayesian Cloud Property Retrievals from ARM Active and Passive Measurements

The optimum use of the continuous measurements of thermodynamics, radiation, aerosols, clouds and precipitation from the DOE Atmospheric Radiation Measurement (ARM) program is key to achieve the DOE Atmospheric System Research (ASR)’s objectives. One of the key mission requirements is to retrieve cloud and precipitation properties, as well as vertical motion parameters, along the vertical cross- section defined by the profiling active sensors. Such retrievals are challenging to perform continuously in the entire spectrum of cloud and precipitation conditions due to the large natural microphysical and dynamical variability, the often-limited information content in the measurements, and the lack of proper characterization of measurement quality and uncertainty. Today, the acquisition of new remote and in-situ sensors by the ARM program creates opportunities to address the microphysical retrieval problem by exploiting new, more robust retrieval techniques and integrating various scattered advancements in both sensor techniques and retrieval algorithms. During this project, we constructed a robust Bayesian Markov chain Monte Carlo (MCMC) cloud property retrieval algorithm that includes a state of the art radar forward model. Our MCMC-based retrieval produces both the best estimate of height-resolved cloud and precipitation properties in the radar profile, as well as an estimate of the in-cloud vertical motion and turbulence. In addition, the MCMC algorithm automatically produces robust and flexible estimates of retrieval uncertainty. We tested the algorithm on several synthetic cloud profiles obtained from large eddy simulation (LES) models with bin-resolved microphysics.

54 ENVIRONMENTAL SCIENCES↗

DOE OSTI2024

ELECTRONIC STRUCTURE METHODS AND PROTOCOLS WITH APPLICATION TO DYNAMICS, KINETICS AND THERMOCHEMISTRY

Hydrocarbon combustion involves the reaction dynamics of a tremendous number of species beginning with many-component fuel mixtures and proceeding via a complex system of intermediates to form primary and secondary products. Combustion conditions corresponding to new advanced engines and/or alternative fuels rely increasingly on autoignition and low-temperature-combustion chemistry. In these regimes various transient radical species such as HO2, ROO·, ·QOOH, HCO, NO2, HOCO, and Criegee intermediates play important roles in determining the detailed as well as more general dynamics. A clear understanding and accurate representation of these processes is needed for effective modeling. Given the difficulties associated with making reliable experimental measurements of these systems, computation can play an important role in developing these energy technologies. Accurate calculations have their own challenges since even within the simplest dynamical approximations such as transition state theory, the rates depend exponentially on critical barrier heights and these may be sensitive to the level of quantum chemistry. Moreover, it is well-known that in many cases it is necessary to go beyond statistical theories and consider the dynamics. Quantum tunneling, resonances, radiative transitions, and non-adiabatic effects governed by spin-orbit or derivative coupling can be determining factors in those dynamics. Building upon progress made during a period of prior support through the DOE Early Career Program, this project combines developments in the areas of potential energy surface (PES) fitting and multistate multireference quantum chemistry to allow spectroscopically and dynamically/kinetically accurate investigations of key molecular systems (such as those mentioned above), many of which are radicals with strong multireference character and have the possibility of multiple electronic states contributing to the observed dynamics. An ongoing area of investigation is to develop general strategies for robustly convergent electronic structure theory for global multichannel reactive surfaces including diabatization of energy and other relevant surfaces such as dipole transition. Combining advances in ab initio methods with automated interpolative PES fitting allows the construction of high-quality PESs (incorporating thousands of high-level data) to be done rapidly through parallel processing on high-performance computing (HPC) clusters. In addition, new methods and approaches to electronic structure theory will be developed and tested through applications. This project will explore limitations in traditional multireference calculations (e.g., MRCI) such as those imposed by internal contraction, lack of high-order correlation treatment and poor scaling. Methods such as DMRG-based extended active-space CASSCF and various Quantum Monte Carlo (QMC) methods will be applied (including VMC/DMC and FCIQMC). Insight into the relative significance of different orbital spaces and the robustness of application of these approaches on leadership class computing architectures will be gained. Synergy with other components of this research program such as automated PES fitting and multireference quantum chemistry will be used to address challenges encountered by the standard approaches to computational thermochemistry (those being single-reference quantum chemistry and perturbative treatments of the anharmonic vibrational energy, which break down for some cases of electronic structure or floppy strongly coupled vibrational modes).

74 ATOMIC AND MOLECULAR PHYSICS↗

DOE OSTI2025

Wellbore Fracture Imaging Using Inflow Detection Measurements

One of the most striking measurements taken during DOE’s EGS Collab project at the 4850-foot depth location was the so-called ‘sewer cam’, which enabled direct visualization of the flow of water into the production well through fractures during the stimulation. The ability to see directly which fractures were flowing and (roughly) how much was a breakthrough in understanding the topology of the created fracture network. Achieving this kind of fracture flow imaging at FORGE would be more challenging because of the 225°C temperature, but equally or even more valuable if it could be achieved. In 2017, a joint project between Sandia and Stanford developed a downhole tool concept to measure the enthalpy of multiphase fluid entering a geothermal well from individual fractures (Gao et al., 2017). For the FORGE project, measuring enthalpy is of less interest because the fluid is expected to be single-phase liquid water. However, the foundation of the device was the measurement of chloride ion concentration, which could form the basis for a direct measurement of inflow from fractures. During the 2017 project, this novel chloride sensing system was implemented into a laboratory test instrument, and we confirmed the capability of the system to measure the ion concentration of fluid entering a model wellbore through a small entry port. The wellbore was a 6-inch diameter model well, and the port was approximately 0.08 inch (2mm) in diameter. The device could measure the chloride concentration accurately even when the well was flowing in a bubbly flow. Given its accuracy, the tool should be able to identify locations of water entering the wellbore even if the ion concentration differs only slightly from that of the water in the well. It is likely that different fractures may flow slightly different chloride concentrations, which would make it feasible to detect individual fractures as well as to estimate the volume of their flow. Ultimately, we could also recognize different fractures flowing back significantly different ion concentrations after fracturing in the FORGE wells. This could be realized by adding different ions in the fracturing fluids in different fractures created at different stages of stimulation (and modifying the tool to include different ion specificity). Sandia’s tool was shown during the study to have the capability to withstand the 225°C temperature, and the electrochemical sensing elements were tested in the laboratory to 225°C at 1500 psia for 24 hours. An early implementation of the fully integrated downhole electrochemical tool, including high-temperature electronics, robust housing, and wireline truck interface, had previously been constructed and tested successfully at Sandia; thus, hardware development tasks focused on advancing the technology readiness level (TRL) of this promising technology for FORGE deployment, rather than on developing a new scientific basis for its operation. The data collection electronics in this tool allowed for several other sensors (pressure, temperature, flow spinner) to be implemented in parallel as well. The research was a new collaboration between Stanford and Sandia to modify and refine the tool for FORGE deployment, to make the downhole measurements, and to characterize the evolving fractures.

15 GEOTHERMAL ENERGY↗

NASA NTRS1978

CELFE: Coupled Eulerian-Lagrangian Finite Element program for high velocity impact. Part 1: Theory and formulation

A 3-D finite element program capable of simulating the dynamic behavior in the vicinity of the impact point, together with predicting the dynamic response in the remaining part of the structural component subjected to high velocity impact is discussed. The finite algorithm is formulated in a general moving coordinate system. In the vicinity of the impact point contained by a moving failure front, the relative velocity of the coordinate system will approach the material particle velocity. The dynamic behavior inside the region is described by Eulerian formulation based on a hydroelasto-viscoplastic model. The failure front which can be regarded as the boundary of the impact zone is described by a transition layer. The layer changes the representation from the Eulerian mode to the Lagrangian mode outside the failure front by varying the relative velocity of the coordinate system to zero. The dynamic response in the remaining part of the structure described by the Lagrangian formulation is treated using advanced structural analysis. An interfacing algorithm for coupling CELFE with NASTRAN is constructed to provide computational capabilities for large structures.

Lee, C. H.↗