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DOE OSTI2022

FY2021 Improvements to the New CTH Code Verification & Validation Test Suite

Over the past few years, the CTH multiphysics hydrocode has overhauled its software quality and testing processes, implementing current best practices in software quality and building a robust V&V test suite comprised of traditional hydrocode verification problems, including ASC Tri-Lab Test Suite and Enhanced Tri-Lab Test Suite problems, as well as validation problems for some of CTH’s most frequently used equations of state, materials models, and other key capabilities. Substantial progress towards building this new test suite was made in FY19 and FY20. In FY21, the test suite has been expanded to include verification and validation tests of the Steinberg-Guinan-Lund (ST) viscoplastic model and the Johnson Cook (JFRAC) fracture model. Additionally, two new verification tests were added, covering hydrodynamics and high explosive (HE) modeling capabilities: the Kidder Gaussian density problem and the Escape of HE Products (EHEP) problem from the Tri-Lab Test Suite. This report discusses each of these test problems in detail. Verification test results are compared to analytic solutions. Validation test results are compared to experimental data. Wherever possible, convergence or mesh refinement studies are included. Additionally, while implementing the Kidder verification problem, a bug was identified that affects the use of tables to initialize pressure or density in 1D or 2D calculations. A brief discussion of the bug and its fix is included. CTH demonstrates good performance overall on the new test suite problems. Simulation results showed good agreement with analytic solutions for the Kidder problem, with convergence rates ranging between 1.8 and sub-linear, and relatively good agreement for the EHEP problem, though convergence rates for pressure and density were nearly 0. The ST and JFRAC strain rate loading verification tests show good agreement with analytic solutions. Likewise, CTH simulation results show good agreement with experimental validation data, including Taylor rod impact testing, for the materials tested. Future V&V work will focus on adding 2D and 3D versions of existing verification tests as well as adding validation tests of other frequently used capabilities such as other fracture models.

42 ENGINEERING↗

DOE OSTI2025

Postdoctoral insights on mentoring excellence: a framework for best practices at Sandia National labs

The Sandia National Laboratories Strategic Plan FY24-FY27, updated for FY25, outlines Sandia’s two Big Labs-wide Goals, Accelerate Innovation and Lead in Modern Engineering. The goal of Accelerate Innovation is that “by FY27, Sandia will be a leader in scientific, engineering and operational innovation and an employer of choice for highly innovative and creative talent.” Sandia’s postdocs are leaders in innovation, well-versed in emerging techniques and cutting-edge methods, and capable of acting as a highly agile technical force across domains at the lab. As a federally funded research and development center (FFRDC), Sandia National Laboratories attracts top doctoral talent by offering a unique opportunity for postdoctoral researchers to develop at the crossroads of government, academia, and industry, working in multi-disciplinary teams and performing cutting-edge, mission-specific research that responds to immediate needs of national interest. However, this creates unique opportunities and demands of both postdoctoral appointees and the Sandia staff who act as their mentors, making mentorship key to attract talent. Since 2007 the Sandia Postdoctoral Development (SPD) Board, originally Postdoc To Professional (PD2P), a networking group at Sandia composed of a voluntary board of current postdocs and two staff liaisons, has advocated for postdoctoral development within Sandia National Labs. In this white paper, SPD board members and the Sandia Postdoctoral Development Office, organized in 2019, have come together to develop a comprehensive overview of the postdoctoral mentoring landscape at Sandia National Labs as we currently know it. By scouring various forms of data from efforts since 2018, we’ve compiled a community-derived perspective on what makes postdoctoral mentorship at Sandia unique. First, we analyze working sessions held between mentors and mentees to develop a comprehensive map of who is involved in postdoctoral mentorship at the lab and how the responsibilities are divided amongst mentors and mentees. We then combine multiple forms of data, including exit surveys, annual surveys, and community workshops, to identify the specific challenges that mentors and mentees encounter at the national lab. Finally, we use text mining and sentiment analysis to analyze mentoring award data to develop an idea of what postdocs are self-identifying as excellent mentorship within the lab. It is our goal that this white paper act as an ongoing resource to the postdoc and postdoc mentoring communities and provide a firm foundation for further conversations on the future of postdoctoral mentorship at Sandia National Labs.

99 GENERAL AND MISCELLANEOUS↗

DOE OSTI2024

Laboratory Directed Research & Development: FY23 Annual Report

Sandia is a federally funded research and development center (FFRDC) focused on developing and applying advanced science and engineering capabilities to mitigate national security threats. This is accomplished through the exceptional staff leading research at the Labs and partnering with universities and companies. Sandia’s LDRD program aims to maintain the scientific and technical vitality of the Labs and to enhance the Labs’ ability to address future national security needs. The program funds foundational, leading-edge discretionary research projects that cultivate and utilize core science, technology, and engineering (ST&E) capabilities. Per Congressional intent (P.L. 101-510) and Department of Energy (DOE) guidance (DOE Order 413.2C, Chg 1), Sandia’s LDRD program is crucial to maintaining the nation’s scientific and technical vitality

96 KNOWLEDGE MANAGEMENT AND PRESERVATION↗

DOE OSTI2023

Laboratory Directed Research & Development: FY22 Annual Report

99 GENERAL AND MISCELLANEOUS↗

DOE OSTI2025

RESEARCH Laboratory Directed Research & Development FY24 Annual Report

99 GENERAL AND MISCELLANEOUS↗

DOE OSTI2025

New helium recapture and reliquefier system for Dynamic Nuclear Polarization at UNH.

A new helium recapture and reliquefaction system, consisting of a gas bag, recapture manifold, cooling chiller, cryogenic purifier and, a gas storage cylinder banks, has been installed in the dynamic nuclear polarized target lab at the University of New Hampshire. This new system has the capability to improve the efficiency of our capacity to do target polarization runs by recycling our cryogenic helium which would otherwise be lost during polarization operations. Our helium liquefier is rated upto 40 L/Day under normal full-capacity operations, and is rated for a capacity of 500 liquid liters of helium. I explain the initial installation process followed by a discussion of the challenges with installation, including issues of impurities which appeared during the initial operation of the system. Then I discuss how we overcame these difficulties. Finally, I discuss the function of the system during normal operation and the present situation of the helium recapture and reliquefaction processing in the UNH Lab.

Lama, Chhetra [Univ. of New Hampshire, Durham, NH ↗

DOE OSTI2023

Boosting the interfacial superionic conduction of halide solid electrolytes for all-solid-state batteries

Designing highly conductive and (electro)chemical stable inorganic solid electrolytes using cost-effective materials is crucial for developing all-solid-state batteries. Here, we report halide nanocomposite solid electrolytes (HNSEs) ZrO 2 (-ACl)-A 2 ZrCl 6 (A = Li or Na) that demonstrate improved ionic conductivities at 30 °C, from 0.40 to 1.3 mS cm -1 and from 0.011 to 0.11 mS cm -1 for Li + and Na + , respectively, compared to A 2 ZrCl 6 , and improved compatibility with sulfide solid electrolytes. The mechanochemical method employing Li 2 O for the HNSEs synthesis enables the formation of nanostructured networks that promote interfacial superionic conduction. Via density functional theory calculations combined with synchrotron X-ray and 6 Li nuclear magnetic resonance measurements and analyses, we demonstrate that interfacial oxygen-substituted compounds are responsible for the boosted interfacial conduction mechanism. Compared to state-of-the-art Li 2 ZrCl 6 , the fluorinated ZrO 2 -2Li 2 ZrCl 5 F HNSE shows improved high-voltage stability and interfacial compatibility with Li 6 PS 5 Cl and layered lithium transition metal oxide-based positive electrodes without detrimentally affecting Li + conductivity. We also report the assembly and testing of a Li-In||LiNi 0.88 Co 0.11 Mn 0.01 O 2 all-solid-state lab-scale cell operating at 30 °C and 70 MPa and capable of delivering a specific discharge of 115 mAh g -1 after almost 2000 cycles at 400 mA g -1 .

36 MATERIALS SCIENCE↗

DOE OSTI2020

Leveraging National Laboratory Assets to Address Stability Challenges due to Declining Grid Inertia Using Geographically Distributed Electrical–Thermal Co-Emulation

Due to increased penetration of low-inertia resources into the electric grid, challenges are increasing for maintaining wide-area system stability. Grid stability assessment requires a faithful representation of the multiple-physics interaction at the system level, and timescales of interaction varying in orders of magnitude, from microseconds to seconds to several minutes. Along with the simulation-based techniques, hardware-in-the-loop (HIL), controller HIL, and power HIL techniques have been developed to better understand the emergent behavior of the system with emerging technologies. US National Laboratories have played a vital role in research and development to understand the behavior of individual technologies and devices integrated to the electric grid. Each national laboratory forwards a technological and strategic initiative tied core and enabling capabilities. Due to strategic, efficiency, and economic reasons, not all the labs have assets to conduct research on all technologies concomitantly, so it becomes crucial to integrate the labs across geographies to understand the interplay of different technologies together at the system level. This approach avoids duplication of the assets at different lab facilities and helps understand the integrated system behavior of various technologies representative of actual grid conditions by connecting multiple national labs. This article talks about techniques of connecting three national laboratories to enable co-emulation of electrical–mechanical–thermal characteristics of devices and systems. Such an approach can be used to understand the dynamic and transient interaction of multi-physics in a system level, at-scale emulation using real-time simulation tools and techniques.

24 POWER TRANSMISSION AND DISTRIBUTION↗

DOE OSTI2024

Computational simulations and beamline optimizations for an electron beam degrader at CEBAF

An electron beam degrader is under development with the objective of measuring the transverse and longitudinal acceptance of the Continuous Electron Beam Accelerator Facility (CEBAF) at Jefferson Lab. This project is in support of the CE+BAF positron capability. Computational simulations of beam-target interactions and particle tracking were performed integrating the GEANT4 and Elegant toolkits. A solenoid was added to the setup to control the beam's divergence. Parameter optimization of the solenoid field and magnetic quadrupoles gradient was also performed to further reduce particle loss through the rest of the injector beamline.

Lizárraga-Rubio, V.↗

DOE OSTI2020

Technology Summary DNATRAX

DNATrax (DNA Tagged Reagents for Aerosol eXperiments) was developed to provide a safe simulant for understanding the transport and dispersion of pathogens. Specifically, it was developed as a safe surrogate for the Bacillus anthrasis spore bioagent, since most naturally occurring spores are not safe for public release. As DNA-tagged sugar particles, DNATrax aerosols are safe for public release. Scientists can add unique DNA barcode sequences to the sugar particles to produce a wide variety of test particles that can be easily differentiated, making it possible to release and test them simultaneously. The unique barcodes also eliminate the need to conduct decontamination between tests, dramatically reducing the cost and time to run experiments. Additionally, the surrogate offers a high-sensitivity detection method to understand key public health issues. We conducted both lab-based and largescale field studies using DNATrax to validate its capabilities for use as a pathogen surrogate. We have demonstrated the ability to produce DNATrax in a range of sizes, adjusting the microparticles to simulate different sized pathogens with ability to create unique sequences of DNA bases, enabling them to create a nearly unlimited variety of test particles.

59 BASIC BIOLOGICAL SCIENCES↗

DOE OSTI2023

Place-Based Energy Transitions

To move from ambitions to actions, communities need in-depth energy-sector expertise and insight. As a U.S. Department of Energy (DOE) research lab, NREL offers unbiased, best-in-class analysis and modeling capabilities supported by decades of scientific and applied research, expertise, and partnerships. This presentation highlights how NREL illuminates pathways to clean, affordable, equitable, secure, and resilient energy systems.

communities↗

DOE OSTI2025

Design and Construction of a High-Resolution Hodoscope for the GlueX Experiment with High-Statistics Analysis of the p0, ¿, and ¿1 Photoproduction Cross Sections from the RadPhi Experiment

Differential cross sections for forward-angle photoproduction of p0, ¿, and ¿ 1 pseudoscalar mesons were measured using data from the RadPhi experiment conducted in Hall B at Jef ferson Lab. RadPhi utilized a tagged bremsstrahlung photon beam incident on a stationary 9Be target, with a detector system configured to trigger on a recoil proton in coincidence with multiple neutral showers in the calorimeter. Events were reconstructed and subjected to kinematic constraints, with background suppressed via sideband subtraction guided by Monte Carlo modeling of background contributions. Cross sections were extracted over the photon energy range 4.4– 5.4 GeV and binned in invariant momentum transfer t, providing measurements from one of the first high-statistics experiments of forward ¿ and ¿1 pro duction from a nuclear target at these energies. Acceptance corrections were applied using a detailed GEANT-based simulation of the detector geometry and response. The resulting cross sections are consistent with 2020 CLAS results, when scaled by the number of protons in beryllium, and show broad agreement with other data and theoretical models. In parallel, a high-resolution photon tagger detector, the Tagger Microscope (TAGM), was designed, constructed, and commissioned for the GlueX experiment in Hall D at Jefferson Lab. The TAGM was developed to provide high-rate tagging capability in the coherent bremsstrahlung peak by detecting post-bremsstrahlung electrons across a one GeV range along the focal plane of the tagging spectrometer. The detector consists of a 5ˆ102 array of 2ˆ2 mm2 square BCF-20 plastic scintillating fibers thermally fused to BCF-98 light guide fibers optically coupled to silicon photomultipliers. These fibers are mounted in a precision machined framework enabling fine positional adjustments to maintain precise alignment with post-bremsstrahlung electron trajectories, while ensuring mechanical rigidity, thermal stability, optical isolation, minimal inactive area, and radiation shielding for electronics. The construction effort involved extensive testing of fiber quality, light transmission, thermal fusing, radiation hardness, and defect analysis using SEM and EDX techniques. Following its installation and commissioning, the TAGM became a critical component of the GlueX beamline, enabling high-rate tagging essential for studies of hybrid mesons and gluonic ex citations.

McIntyre, James [Univ. of Connecticut, Storrs, CT ↗

DOE OSTI2020

The Multiphysics on Advanced Platforms Project

In 2015, the Lawrence Livermore National Laboratory started development of next-generation multiphysics simulation capabilities for the National Nuclear Security Administration under the Advanced Technologies Development and Mitigation (ATDM) element of the Advanced Simulation and Computing program in collaboration with the Exascale Computing Project (ECP). A key driver for this effort across the NNSA tri-lab was the emergence of advanced high performance computing (HPC) architectures based on heterogeneous compute capabilities, including GPU based systems, as part of the national drive toward exascale computing platforms at multiple Department of Energy (DOE) facilities. Developing a multiphysics code capable of meeting the various simulation needs of the NNSA as defined by the current generation of integrated codes (or ICs), initially developed as part of the Accelerated Strategic Computing Initiative (ASCI) program beginning in 1996, and able to scale to the current 100 petaflop class pre-exascale systems, as well the forthcoming exaflop class computers, is a daunting challenge. To accomplish this ambitious goal, LLNL has embraced two key themes: use of high-order numerical methods and a modular approach to code development. The LLNL next generation effort is organized under the Multi-Physics on Advanced Platforms Project (MAPP). A foundational component of MAPP is the Axom computer science (CS) toolkit which provides infrastructure for the development of modular, performance portable, multi-physics application codes. MARBL is a next-generation application code built on the Axom base to address the modeling needs of the high energy density physics (HEDP) community for simulating high-explosive, magnetic or laser driven experiments such as inertial confinement fusion (ICF), pulsed-power magneto-hydrodynamics (MHD), equation of state (EOS) and material strength studies as part of the NNSA’s stockpile stewardship program (SSP).

97 MATHEMATICS AND COMPUTING↗

DOE OSTI2025

Advancing Water Power Technology With State-of-the-Art Facilities

At the National Renewable Energy Laboratory's (NREL's) water research facilities, our experts have access to a suite of capabilities needed to develop the next great water power innovation and optimize existing ones. The lab's facilities cover five phases of the validation life cycle to ensure marine energy technologies can survive harsh open-water environments. From prototype fabrication to grid integration at all scales, NREL offers end-to-end marine energy device design and validation capabilities.

16 TIDAL AND WAVE POWER↗

DOE OSTI2022

PolyDODT: a macrocyclic elastomer with unusual properties

The effect of reaction conditions on the structure of poly(3,6-dioxa-1,8-octanedithiol) (polyDODT) made by Reversible Radical Recombination Polymerization (R3P) using triethylamine (TEA), H 2 O 2 and air was investigated. 800 MHz (1 and 2D) NMR was used to investigate the polymer structures. Sensitivity analysis provided direct evidence for high purity cyclic polyDODT up to M n ~ 100 000 g mol –1 . Here, comparative analysis by High Resolution Multidetector Size Exclusion Chromatography (SEC) using integrated data showed that the cycles had lower viscosity and were more compact (both for R g and R h ) than linear samples of similar molecular weight. However, differential data revealed unusual behavior. While lower molecular weight cyclic polymers eluted later and had lower intrinsic viscosity than their linear counterparts at the same molecular weight, at higher molecular weights the polymers showed strange behavior: both the diffusion coefficient measured by Quasielastic Light Scattering (QELS) and Mark–Houwink–Sakurada plots of intrinsic viscosity for linear and cyclic polyDODT were found to converge. R3P, an aqueous based “green” method is capable of producing polymers at the 10–100 g scale in the lab, which will allow more detailed studies of this new class of biodegradable elastomers so further experimentation can be performed to elucidate the reasons for the unusual findings.

36 MATERIALS SCIENCE↗

DOE OSTI2024

Sequence-Based Anomaly Detection in Critical Infrastructure Networks

United States critical infrastructure faces new cyber threats from adversarial nation-state actors in the form of malware-free attacks. Traditional cybersecurity techniques use rules-based methods to identify indicators of compromise on networks, often missing these sophisticated attacks. Our approach leverages multiple state of the art machine learning models in a pipeline to identify abnormal network events through sequential analysis. We combine both device and packet-level information into individual events to characterize anomalous network actions. The model is trained and tested on real network traffic from the Idaho National Lab High Performance Computing (HPC) with greater than 98% precision. It is capable of flagging malicious tactics used by adversaries in malware-free attacks, severe changes to the network, and abnormal user activity by network devices.

99 - GENERAL AND MISCELLANEOUS↗

DOE OSTI2026

Development of PNNL’s Plutonium Metallography Capability

The goal of this project was to develop plutonium metallography capabilities and establish workflows for characterization at PNNL’s Radiological Processing Facility (RPL). Developing and expanding on this capability opens more opportunities for PNNL to better support science through collaborations with other labs, plants, and sites withing the Department of Energy Complex and through programs within the National Nuclear Security Administration. This project established metallography equipment in an air glovebox, polishing protocols, as well as radiological and facility controls and procedures so that gram quantities of plutonium metal could be analyzed on multiple characterization tools. Data was collected and analyzed on two different delta phase plutonium - Gallium samples and a calciothermically reduced alpha plutonium metal using a combination of optical and electron microscopy, powder X-ray diffraction, and atom probe tomography. This report highlights the metallography capabilities, some preliminary data collections, and plans at PNNL to support plutonium material science.

36 MATERIALS SCIENCE↗

DOE OSTI2022

Cavity Qualification and Production Update for SNS-PPU Cryomodules at Jefferson Lab

The Proton Power Upgrade (PPU) project at Oak Ridge National Lab’s Spallation Neutron Source (SNS) currently being constructed will double the proton beam power capability from 1.4 to 2.8 MW by adding seven cryomodules, each containing four six-cell high-beta (β = 0.81) superconducting radio frequency cavities. Research Instruments, located in Germany, built and processed the cavities at the vendor site, including electropolishing as the final active chemistry step. Twenty-eight cavities for seven cryomodules and an additional four cavities for a spare cryomodules were delivered to Jefferson Lab and first qualification tests were completed on all cavities as received from the vendor. The performance largely exceeded the requirements on quality factor and accelerating gradient. Here we present the status of initial cavity qualification tests, rework on unqualified cavities and final cavity qualification with helium vessel prior to installation in cryomodules. In addition, an update on cryomodule production is presented.

Dhakal, P.↗