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DOE OSTI2023

SPC-70734 Rev 1 MARVEL Primary Coolant System (PCS) Fill and Eutectic NaK Procurement

This specification contains the requirements for the filling the Microreactor Applications Research Validation and Evaluation (MARVEL) reactor Primary Coolant System (PCS) with eutectic sodium-potassium (NaK). The subcontractor will design and fabricate a NaK filling system (referred to herein as the PCS Fill System), the requisite volume of high purity NaK, and perform filling operations in conjunction with the Contractor Operations. The MARVEL reactor system will be operated by the Contractor, and the PCS fill system will be operated by Subcontractor personnel.

21 - SPECIFIC NUCLEAR REACTORS AND ASSOCIATED PLAN↗

DOE OSTI2025

Secondary corundum‐bearing assemblages in Allende Ca,Al‐rich inclusions: Mineralogy, petrology, oxygen, and aluminum–magnesium isotope systematics

Here, we report on the mineralogy, petrology, oxygen, and aluminum–magnesium isotopic systematics of the secondary corundum-bearing assemblages in type B CAIs 3529Z and 3529G and fluffy type A (FTA) CAI ALH-2 from Allende (CV > 3.6). In 3529Z and 3529G, 2–5 μm-sized euhedral-to-subhedral corundum grains associate with secondary alumoåkermanite [(Ca,Na) 2 AlSi 2 O 7 ], grossular, spinel, grossite, celsian, kushiroite, and wadalite. In ALH-2, 2–5 μm-sized euhedral-to-subhedral corundum grains associate with secondary grossular, nepheline, spinel, and kushiroite. In 3529Z and 3529G, corundum and associated secondary grossite, spinel, alumoåkermanite, grossular, and kushiroite have similar 16 O-poor compositions (Δ 17 O = −2.2 ± 1.5‰); primary spinel is 16 O-rich (Δ 17 O ~ −23‰); Al,Ti-diopside shows a range of Δ 17 O (from ~ −24‰ to ~ −15‰); anorthite and melilite are 16 O-depleted to various degrees (−6.5‰ ≤ Δ 17 O ≤ −4.5‰ and Δ 17 O = −2.7 ± 0.8‰, respectively). In ALH-2, corundum shows a range of Δ 17 O, from ~ −9‰ to ~ −1‰; primary hibonite and spinel are 16 O-rich (Δ 17 O ~ −23‰); melilite and perovskite are 16 O-poor (Δ 17 O = −2.6 ± 1.5‰ and −3.1 ± 1.3‰, respectively). On the Al-Mg isotope diagram ( 26 Mg* versus 27 Al/ 24 Mg), primary Al,Ti-diopside, hibonite, melilite, and spinel in the Allende CAIs studied along the canonical isochron with inferred initial 26 Al/ 27 Al ratio [( 26 Al/ 27 Al) 0 ] of ~5 × 10 −5 . All secondary minerals have resolved excesses of 26 Mg*: alumoåkermanite, corundum, and grossite plot below the canonical isochron, whereas most spinel analyses plot above it. An internal isochron defined by the coexisting secondary corundum and alumoåkermanite in 3529Z has ( 26 Al/ 27 Al) 0 = (7.5 ± 2.6) × 10 −7 . We conclude that the corundum-bearing assemblages in Allende CAIs resulted from metasomatic alteration of primary melilite and anorthite, ~4–5 Ma after their crystallization. Metasomatic alteration of CAIs in the Allende parent asteroid by an aqueous fluid having Δ 17 O of ~ −3 ± 2‰ modified the O-isotope composition of their primary melilite, anorthite, and Ti-rich pyroxene; O-isotope compositions of primary hibonite, spinel, and low-Ti pyroxene escaped this modification.

Geosciences↗

DOE OSTI2022

Water balance model (WBM) v.1.0.0: a scalable gridded global hydrologic model with water-tracking functionality

Abstract. This paper describes the University of New Hampshire Water Balance Model, WBM, a process-based gridded global hydrologic model that simulates the land surface components of the global water cycle and includes water extraction for use in agriculture and domestic sectors. The WBM was first published in 1989; here, we describe the first fully open-source WBM version (v.1.0.0). Earlier descriptions of WBM methods provide the foundation for the most recent model version that is detailed here. We present an overview of the model functionality, utility, and evaluation of simulated global river discharge and irrigation water use. This new version adds a novel suite of water source tracking modules that enable the analysis of flow-path histories on water supply. A key feature of WBM v.1.0.0 is the ability to identify the partitioning of sources for each stock or flux within the model. Three different categories of tracking are available: (1) primary inputs of water to the surface of the terrestrial hydrologic cycle (liquid precipitation, snowmelt, glacier melt, and unsustainable groundwater); (2) water that has been extracted for human use and returned to the terrestrial hydrologic system; and (3) runoff originating from user-defined spatial land units. Such component tracking provides a more fully transparent model in that users can identify the underlying mechanisms generating the simulated behavior. We find that WBM v.1.0.0 simulates global river discharge and irrigation water withdrawals well, even with default parameter settings, and for the first time, we are able to show how the simulation arrives at these fluxes by using the novel tracking functions.

54 ENVIRONMENTAL SCIENCES↗

DOE OSTI2024

Investigation of Nonflammable Electrolytes for Behind-the-Meter Storage Batteries

Behind-the-Meter Storage (BTMS) is a battery-based, stationary energy storage system that is connected to the residential or industrial customer's side of the electrical grid utility service meter. BTMS systems enable consumers to (A) economically schedule charging and usage of stored energy, (B) store and use energy from on-site generation, especially from inconstant, renewable sources like solar and wind, and (C) avoid overloading the grid during peak hours via supplementation with stored energy. BTMS battery performance requirements and general priorities differentiate from other applications, like EVs, which has prompted the development of batteries with tailored electrode and electrolyte materials. These materials prioritize low cost, avoiding critical materials; longevity, achieving 8000 cycle and 20-year shelf lives; and importantly, high safety. Nonflammable electrolytes show promise to improve safety by mitigating thermal runaway, yet often come with sacrifices to battery performance. In this presentation (1) primary categories of nonflammable electrolytes will be discussed; (2) a rational design of experiment will be presented for efficient performance evaluation of several nonflammables electrolyte in BTMS-relevant battery chemistry, Li4Ti5O12- and LiNi0.90Mn0.10O2; and (3) preliminary results will be presented.

battery↗

DOE OSTI2021

An Enzymatic Platform for Primary Amination of 1-Aryl-2-alkyl Alkynes

Propargyl amines are versatile synthetic intermediates with numerous applications in the pharmaceutical industry. An attractive strategy for efficient preparation of these compounds is nitrene propargylic C(sp 3 )–H insertion. However, achieving this reaction with good chemo-, regio-, and enantioselective control has proven to be challenging. Here, we report an enzymatic platform for the enantioselective propargylic amination of alkynes using a hydroxylamine derivative as the nitrene precursor. Cytochrome P450 variant PA-G8 catalyzing this transformation was identified after eight rounds of directed evolution. A variety of 1-aryl-2-alkyl alkynes are accepted by PA G8, including those bearing heteroaromatic rings. This biocatalytic process is efficient and selective (up to 2610 total turnover number (TTN) and 96% ee) and can be performed on preparative scale.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2024

ECAR-6564 Rev 1 MARVEL Project Primary Coolant System ASME BPVC Section III Division 5 Design by Analysis

This report demonstrates that the MARVEL Reactor Primary Coolant Boundary (herein referred to as the Primary Coolant System, or PCS) is designed to meet ASME BPVC Section III Division 5 elevated temperature service design-by-analysis criteria. The analysis approach that delineates division of responsibilities to meet project objectives is discussed herein. In short, Design and Service Level A, B, and C code calculations are detailed in ECAR-6580 [9] for the majority of the PCS with complex geometry, while the Lower Downcomers, Bottom Head, and Reactor Core Barrel are analyzed in ANL-24/36. Service Level D code calculations are detailed in this document.

21 - SPECIFIC NUCLEAR REACTORS AND ASSOCIATED PLAN↗

DOE OSTI2025

Defining a Platform Approach and Market Participation: Data Driven Business Models for Solid State Transformer-Based Synthetic Inertia and Voltage Stability Controls (CRADA Final Report, Project 1, Mod 1)

The primary objective of this project is to determine the incremental value created with the medium voltage solid-state transformer (MV SST) technology to different stakeholders in view of the updated DER grid regulations. This includes studying the benefits of the MV SST technology in a range of use cases for EV and DER penetration including (1) “corridor charging” for EVs and (2) solar plus storage (FERC 2222). The potential customers of this technology include utilities for EV charging, DER installers who must meet utility interconnection requirements, balancing authorities, and DER aggregators. The traditional transformers on the grid could be a limiting factor for the EV-grid integration as the distribution transformers were not designed to handle the dynamic and fluctuating EV charging loads. Thus, the issues such as voltage fluctuations, increased losses and reduced efficiency [1] can negatively impact the grid operation. To address these challenges, transformers with flexibility and adaptability become imperative to meet the evolving energy demands. In this regard, the concept of Medium Voltage Solid-State Transformers.

14 SOLAR ENERGY↗

DOE OSTI2022

Advanced Power Electronics Designs - Reliability and Prognostics (Keystone Project 1)

The primary deliverable for this project will be to construct a power electronics package utilizing an organic electrically insulating substrate material with a direct chip-to-chip interconnect technology and demonstrate superior thermal performance and greater reliability under thermal cycling, thermal aging, vibration, power cycling, and electrical high-potential evaluation over traditional packages.

ADVANCED PROPULSION SYSTEMS↗

DOE OSTI2023

Advanced Power Electronics Designs - Reliability and Prognostics (Keystone Project 1)

ADVANCED PROPULSION SYSTEMS,ENGINEERING↗

DOE OSTI2024

Advanced Packaging Designs (Keystone Project 1)

The primary deliverable for this project will be to demonstrate an optimized power module design, with a ceramic-free electrically insulating substrate, through the development of a rapid multiphysics optimization workflow.

ADVANCED PROPULSION SYSTEMS↗

DOE OSTI2025

Elucidating Gas Reduction Effects of Organosilicon Additives in Lithium-Ion Batteries

Lithium-ion batteries (LIBs) with nonaqueous liquid electrolytes are prone to gas generation at elevated voltages and temperatures, degrading battery performance and posing serious safety risks. Organosilicon (OS) additives are an emerging candidate solution for gassing problems in LIBs, but a detailed understanding of their functional mechanisms remains elusive. In this work, we present a combined computational and experimental study to elucidate the gasreducing effects of OS additives. Cell volume measurements and gas chromatography–mass spectrometry reveal that OS additives can substantially reduce gas evolution in LIBs, particularly CO 2 regardless of source. Through density functional theory calculations, we identify multiple plausible pathways for CO 2 evolution, including (1) nucleophile-induced ring-opening of ethylene carbonate (EC) and the subsequent electro-oxidation and (2) direct electro-oxidation of lithium carbonate (Li 2 CO 3 ). Correspondingly, we find that OS additives function via two primary mechanisms: (1) scavenging of nucleophiles such as superoxide (O 2 •– ), peroxide (O 2 2– ), and carbonate ion (CO 3 2– ); (2) oligomerization with ethylene carbonate oxide ion and ethylene dicarbonate ion. Moreover, we discover that OS additives possess strong lithium coordination affinity, which helps further reduce the nucleophilic reaction energies and hence increases their nucleophile-scavenging efficiency. Finally, we provide a mechanistic interpretation for the enhanced gasreduction effects observed with fluorinated OS compounds, corroborated by surface analysis results from X-ray photoelectron spectroscopy. Our study offers the first molecular-level insights into how OS additives contribute to reduced gas formation in LIBs, paving the way for improved safety and performance of LIBs.

25 ENERGY STORAGE↗

DOE OSTI2021

Viscous effects on plasmoid formation from nonlinear resistive tearing growth in a Harris sheet

Abstract In this work, the evolution of a highly unstable m = 1 resistive tearing mode, leading to plasmoid formation in a Harris sheet, is studied in the framework of full MHD model using the Non-Ideal Magnetohydrodynamics with Rotation, Open Discussion simulation. Following the initial nonlinear growth of the primary m = 1 island, the X-point develops into a secondary elongated current sheet that eventually breaks into plasmoids. Two distinctive viscous regimes are found for the plasmoid formation and saturation. In the low viscosity regime (i.e. P r ≲ 1), the plasmoid width increases sharply with viscosity, whereas in the viscosity dominant regime (i.e. P r ≳ 1), the plasmoid size gradually decreases with viscosity. Such a finding quantifies the role of viscosity in modulating the plasmoid formation process through its effects on the plasma flow and the reconnection itself.

Physics↗

DOE OSTI2023

Canada-US Blended Cyber-Physical Security Exercise (Final Report)

The Canada-US Blended Cyber-Physical Exercise was a successful, first of its kind, multiorganization and multi-laboratory exercise that culminated years of complex system development and planning. The project aimed to answer three driving research questions, (1) How do cyberattacks support malicious acts leading to theft or sabotage [at a nuclear site]? (2) What are aspects of an effective combined cyber-physical response? (3) How to evaluate effectiveness of that response? Which derived the following primary objectives, 1. The May 2023 Cyber-Physical Exercise shall present a cyber-attack scenario that supports malicious acts leading to theft or sabotage. 2. The May 2023 Cyber-Physical Exercise shall define aspects of an effective combined cyber-physical response. 3. Analysis of the May 2023 Cyber-Physical Exercise shall evaluate the effectiveness of the incident response against pre-established exercise evaluation criteria. 4. Analysis of the May 2023 Cyber-Physical Exercise shall assess the effectiveness of the evaluation criteria itself. 5. Exercises shall be performed in a real-life environment. The team believes these objectives were met, and the evidence will be presented in this report. Due to the novelty of the exercise, there were several lessons learned that will be presented in this report.

45 MILITARY TECHNOLOGY, WEAPONRY, AND NATIONAL DEF↗

DOE OSTI2023

Energy Budget of Brittle Fracturing in Granite Under Stress Relaxation and Creep

Creep and relaxation are the two major time-dependent fracturing processes in rocks. While a considerable amount of research has been done in understanding these two mechanisms, critical gaps remain regarding how different energy components evolve during time-dependent fracturing processes in rocks. In this study, a series of relaxation and creep experiments were conducted on prismatic Barre granite specimens in the laboratory to estimate the energy budget of brittle fracturing in granite. For the input energy, the work done by the machine (W) is calculated and for the output energy the radiated seismic energy (E R ), released in the form of acoustic emissions (AEs), is calculated as the only measurable output energy component in the conducted experiments. The low-frequency plateau (Ω 0 ) and corner frequency (f 0 ) for each AE waveform was estimated by fitting the observed AE spectra with the theoretical spectra using the Omega model. These parameters were used to estimate the seismic moments (M 0 ) based on the radiation pattern for the double couple (shear) and non-double-couple (non-shear) events. The range of f 0 and M 0 varied from 150 to 750 kHz and 10 –4 to 10 –1 N m, respectively. Moment magnitude (M w ) varied in a wider range from –9 to –6 in creep and –8.5 to –7 in relaxation. Stress drops (Δ σ ) and source radius (r) were estimated for the AEs using Brune’s model. Here, the results report on three primary observations: (1) the effects of different source mechanisms on the estimated source parameters showed that M 0 and Δ σ were higher for DC events as compared to NDC in both relaxation and creep. (2) The radiation efficiency in the case of creep is 70% higher as compared to relaxation and, (3) the stress drop estimated in relaxation and creep demonstrated a breakdown in scaling with the seismic moment.

58 GEOSCIENCES↗

DOE OSTI2023

Simulating the Transport and Rupture of Pollen in the Atmosphere

Pollen, one type of primary biological aerosol particle (PBAP), is emitted from the terrestrial biosphere and can undergo physical changes in the atmosphere via particle rupture. To examine the fate of pollen and its atmospheric processing, a pollen emission and transport scheme is coupled to the Weather Research and Forecasting Model with Chemistry (WRF-Chem). We simulate the emission of pollen and its impacts on the cloud properties and precipitation in the Southern Great Plains from 12 to 19 April 2013, a period with both high pollen emissions and convective activity. We conduct a suite of ensemble runs that simulate primary pollen and three different pollen rupture mechanisms that generate subpollen particles, including (a) high humidity-induced surface rupture, (b) high humidity-induced in-atmosphere plus surface rupture, and (c) lightning-induced rupture, where in-cloud and cloud-to-ground lightning strikes trigger pollen rupture events. When relative humidity is high (>80%), coarse primary pollen (~1 μg m –3 ) is converted into fine subpollen particles (~1.2e –4 μg m –3 ), which produces 80% more subpollen particles than lightning-induced rupture. The in-atmosphere humidity-driven rupture predominantly produces subpollen particles, which is further enhanced during a frontal thunderstorm. During strong convection, vertical updrafts lift primary pollen and subpollen particles (~0.5e –4 μg m –3 ) to the upper troposphere (~12 km) and laterally transports the ruptured pollen in the anvil top outflow. In regions of high pollen and strong convection, ruptured pollen can influence warm cloud formation by decreasing low cloud (<4 km) cloud water mixing ratios and increasing ice phase hydrometeors aloft (>10 km)

54 ENVIRONMENTAL SCIENCES↗

DOE OSTI2024

Heracles: Predictive Tools for Opioid Crisis Intervention - m/q Initiative Project Report

The opioid crisis in the United States is being fueled primarily by fentanyl and its molecular analogs, which can be anywhere from 50 to 1,000 times more potent than morphine. Fentanyl itself is straightforward to synthesize; furthermore, the structure is such that fentanyl’s flexible, rotatable side chains are easy to modify to create new analogs. Reference-free computational techniques to predict and identify new fentanyls have the potential to provide a desperately needed preemptive advantage to regulatory stakeholders and toxicologists. The computational pipeline Heracles was developed with this preemptive advantage in mind. Heracles has two primary components: 1) the creation of an in silico library of putative fentanyl analogs, and 2) a downselection pipeline to prioritize generated fentanyl analogs predicted to be potent and easy to synthesize. Experimental observables were also predicted for prioritized analogs, with validation of the observables begun. Heracles has demonstrated potential to aid in the advancement of reference-free paradigms while providing new tools to first responders and other stakeholders attempting to mitigate the opioid crisis.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2026

Passive Energy-Saving Solutions for Clothes Dryers: A Modeling and Experimental Study for Improved Efficiency and Affordability

Dryers are integral appliances in modern households, yet their significant power consumption remains a critical challenge for reducing energy bills and upgrades. This work presents the outcomes of a comprehensive investigation aimed at lowering the operating energy costs of the dryer through modeling and experimental approaches. Specifically, the objectives of this research are twofold: (1) to reduce energy consumption without negatively impacting drying performance or time; and (2) to ensure affordability by developing retrofittable solutions characterized by low cost and a quick payback period. These strategies promise universal applicability to all dryer categories, encompassing both gas and electric models, by tackling core issues such as unnecessary heat loss and excess energy supply, both prevalent across dryer designs. Our methodology combines robust modeling frameworks and experimental validation to target energy efficiency improvements through three primary pathways: (1) effective heat loss management using ultralow-cost insulation materials tailored for dryer systems; (2) heat management across the drying cycle, facilitated by passive heat transfer mechanisms, and (3) optimization of heat supply to the load to ensure precise energy delivery, minimizing waste. These innovations are designed to seamlessly integrate with existing dryer configurations, providing a scalable and retrofittable solution that ensures affordability without requiring substantial redesigns or expensive components. Using these methods, the study demonstrates improvement opportunities in dryer energy consumption while maintaining the desired performance. The modeling component utilizes computational simulations to evaluate the thermal and energy performance of these innovations under varied operational conditions, providing foundational insights for experimental design. By addressing critical areas such as heat loss, energy recovery, and supply optimization, this work proposes impactful solutions for lowering the energy costs in domestic clothes dryers. The ultralow-cost, retrofittable nature of the proposed strategies ensures widespread adoption potential across diverse dryer categories, making significant strides toward affordable household energy practices.

Cheekatamarla, Praveen [ORNL] (ORCID:0000000248827↗

DOE OSTI2025

Huge ensembles – Part 2: Properties of a huge ensemble of hindcasts generated with spherical Fourier neural operators

Abstract. In Part 1, we created an ensemble based on spherical Fourier neural operators. As initial condition perturbations, we used bred vectors, and as model perturbations, we used multiple checkpoints trained independently from scratch. Based on diagnostics that assess the ensemble's physical fidelity, our ensemble has comparable performance to operational weather forecasting systems. However, it requires orders-of-magnitude fewer computational resources. Here in Part 2, we generate a huge ensemble (HENS), with 7424 members initialized each day of summer 2023. We enumerate the technical requirements for running huge ensembles at this scale. HENS precisely samples the tails of the forecast distribution and presents a detailed sampling of internal variability. HENS has two primary applications: (1) as a large dataset with which to study the statistics and drivers of extreme weather and (2) as a weather forecasting system. For extreme climate statistics, HENS samples events 4σ away from the ensemble mean. At each grid cell, HENS increases the skill of the most accurate ensemble member and enhances coverage of possible future trajectories. As a weather forecasting model, HENS issues extreme weather forecasts with better uncertainty quantification. It also reduces the probability of outlier events, in which the verification value lies outside the ensemble forecast distribution.

Mahesh, Ankur↗