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DOE OSTI2025

DESIGN ISSUES AND QUALIFICATION OF HYDROFORMED DOUBLE WALLED EXPANSION JOINTS IN VACUUM SERVICE

The Vacuum Auxiliary System for ITER is devoted to pumping out, venting, and purging the vacuum volumes of the tokamak. Over 5000 clients including the cryostat and vacuum vessel, at 8500 m3 and 1400 m3 respectively, are serviced by approximately 150 pumping stations through 6 km of pipework. The piping and functions provided to the clients include component operation, routing of potentially tritiated gases, and timely leak localization. Expansion joints are used to reduce loadings on pumps and piping stresses but also to qualify in-line components having low allowable design loads. The ITER project utilizes vacuum valves that are not designed to withstand typical piping system loadings and require detailed design and evaluation. Loading scenarios prescribed by governing system specifications must be considered. To maintain allowable design loads for components and to keep piping stresses below code requirements, double walled hydroformed expansion joints have been employed in the design. These are not standard items and require custom fabrication. Installation space constraints and adjacent pipe support attachment location availability at ITER limit standard expansion joint installation guidelines provided by the Expasion Joint Manufacturers Association (EJMA). Careful consideration must be given to the analysis model to ensure proper function and life expectancy of the component. These considerations include accurate accounting of thrust forces, thermal movements, seismic accelerations, equipment and building differential displacements. In addition to displacements, the process internal, external, and interspace pressures affect the qualification and selection of the double walled expansion joints. The calculation results shall confirm that deflections, forces, and moments are reasonable for the size and type required for the system’s demands as evaluated against the manufacturer’s design.

Clark, Forrest [ORNL] (ORCID:0009000678106843)↗

DOE OSTI2022

Resolving Graphite‐Electrolyte Interphase of Lithium‐Ion Batteries using Air‐Tight Ambient Mass Spectrometry

Abstract The formation of a stable solid electrolyte interphase (SEI) at graphite electrode is necessary for lithium‐ion batteries (LIB) to prevent excessive degradation of electrolytes. Until now, the exact organic composition of SEI has not been decisively determined with lithium ethylene mono‐carbonate (LEMC) being one of the debated components. An air‐tight ambient mass spectrometry (MS) platform is developed to directly characterize the air‐sensitive organic components present in SEI. Ionization occurs via a solvent‐free field‐induced process at atmospheric pressure. Our experimental data, based on tandem MS analysis, revealed LEMC to be the major organic component in SEI. This result resolves a long‐standing mystery surrounding the composition of native SEI in LIB, where no trace of the other debated compound, lithium ethylene dicarbonate, was detected. The energetics of fragmentation of LEMC and the corresponding stabilities of various ionic species detected during the air‐tight ambient MS analysis were calculated using density functional theory (DFT). Our findings confirmed favorable protonation energies and suggested the molecular structures for many of the detected species. Solvent (i. e., ethylene carbonate)‐induced stabilization effects observed during the ionization process were also confirmed by DFT. The reported study encourages the routine use of ambient mass spectrometry to characterize both anodic and cathodic electrodes of all battery types as well as to study other air‐sensitive materials in their native state.

25 ENERGY STORAGE↗

DOE OSTI2020

Online Control of Process Variance Using Feedback

For many stochastic control problem formulations, design objectives typically include constraining the covariance of the outputs of the system. Recent engineering challenges have demonstrated an interest in controlling system output covariances to a setpoint. However, open-loop control of system output covariance can be exceptionally challenging when the system has significant plant uncertainties. This paper explores closed-loop control of the system’s output covariance using a windowed variance function. The stochastic nature of the windowed variance feedback means that root locus and other classical control design techniques cannot be immediately used. Expected value analysis is used to generate transfer functions for the average response of such systems, and the results are used to design controllers. Stochastic simulations are presented to verify the analytical results and make other observations concerning closed-loop variance control.

Bieniek, Mitchell↗

DOE OSTI2025

Identification and Clinical Evaluation of Potential Biomarkers for Breast Cancer Resistance Protein ( BCRP / ABCG2 )

Clinical inhibition and genetic variation of the Breast Cancer Resistance Protein (BCRP/ABCG2) efflux transporter can significantly influence drug exposure, highlighting the need for reliable BCRP functional biomarkers. This study aimed to identify and evaluate biomarkers predictive of BCRP function in humans. A comprehensive analysis of metabolomic genome‐wide association studies (mGWAS) was conducted to discover potential BCRP biomarkers, followed by evaluation inin vitrotransporter assays and a clinical drug–drug interaction (DDI) study. Across multiple mGWAS datasets, plasma concentrations of three herbicide derivatives—4‐hydroxychlorothalonil (4HC), 3‐bromo‐5‐chloro‐2,6‐dihydroxybenzoic acid (BCDBA), and 3,5‐dichloro‐2,6‐dihydroxybenzoic acid (DCDBA)—were significantly elevated (P < 5E‐8) in individuals carrying reduced functionABCG2polymorphisms. These compounds were confirmed as novel BCRP substrates via transporter uptake assays and selected for clinical evaluation alongside riboflavin, a known BCRP substrate and potential BCRP biomarker. In a DDI study with 11 healthy subjects, eltrombopag, a BCRP inhibitor, increased rosuvastatin concentrations by approximately twofold (P = 0.002). No significant changes in the plasma concentrations of organic anion transporting polypeptide 1B (OATP1B) biomarkers (CP‐I and CP‐III) or potential BCRP biomarkers (4HC, BCDBA, DCDBA, or riboflavin) were observed. Notably, two subjects were heterozygous carriers for theABCG2p.Q141K variant and exhibited significantly higher baseline concentrations of 4HC (P = 0.004) and BCDBA (P = 0.0003), consistent with reduced BCRP function. These findings suggest that 4HC and BCDBA are promising biomarkers for baseline BCRP function in specific populations, such as those harboring reduced function genetic polymorphisms, but do not appear suitable for detecting acute BCRP inhibition.

Pharmacology & Pharmacy↗

DOE OSTI2022

Identification of efficient and stable solid-solid electrochemical interfaces for Li-S batteries. Final Report

The objective of this work is to develop a better understanding of the interactions between battery components that drive the observed battery performance. Using computational tools at the atomistic level, we elucidate molecular, crystal, and amorphous structures, interfacial structures and reactions, and electrochemical behavior. We focus on Li metal anodes, liquid electrolytes, solid electrolytes, S cathodes, and metal-oxide cathodes, and their corresponding interfaces. Within liquid electrolytes, we study their bulk structure and dynamics, as a function of salt concentration. The analysis allows to understand the formation of localized high concentrated regions as the solvent is substituted by a weakly interacting diluent species. Analysis of the electron distribution yields the reactive behavior at interfaces. Moreover, we employ tools that allow the characterization of ion and electron transport at interfaces, during the processes of solvation and desolvation occurring while cycling. For Sulfur cathodes we elucidate synthesis processes and the role of carbon-sulfur and nitrogen-sulfur interactions not only to provide electronic conductivity but also to define alternative reaction pathways during discharge of Li-S batteries. Full-cell simulations offer new insights regarding the integration of all the battery components. Our studies also include solid electrolytes and their interfaces with Li metal, S-C, and metal-oxide electrodes.

25 ENERGY STORAGE↗

DOE OSTI2024

Shorter function summaries for finite state machine-based high consequence systems using logic synthesis and tautologies (Final Report LDRD 24-1302)

Computer programs are often viewed as collections of functions – each function has parameters (inputs) and computes a return value, and each has potential side effects that modify program state (outputs). In this research, a Sandia symbolic execution tool designed to support “human-in-the-loop” analysis was modified to automatically create “function summaries,” and a new tool, “diaboolical,” was created to support enhancing readability of the summary using a novel approach to bit-vector simplification that leverages logic synthesis and tautologies. For this effort, students at Auburn University created several finite state machines (FSMs) to serve as exemplars for high-consequence systems. Function summaries for each of the machines were obtained, and then portions of the summaries were simplified using both diaboolical and the simplification procedure of a popular SMT solver. A comparison of the results shows that diaboolical can often produce smaller function summaries, with expression length improvements over the unsimplified function summaries ranging from 0% to 90% for diaboolical and 0% to 65% for the SMT solver, though diaboolical had a significantly greater cost in time. Diaboolical was evaluated against a collection of “arbitrary” C-code as well as FSM exemplars, and for both datasets it achieved an approximately 10% improvement in expression length compared to simplifications that could be obtained using existing techniques. Function summaries can assist assurance efforts that evaluate existing systems and their executable code. A smaller function summary is likely easier for humans to understand and could thus increase the ability and efficacy of assurance practices centered around the analysis of executable artifacts.

97 MATHEMATICS AND COMPUTING↗

DOE OSTI2025

CIE Analysis Process for Engineered Systems

"CIE Analysis Process for Engineered Systems" outlines a comprehensive methodology for integrating Cyber-Informed Engineering (CIE) principles into both new and existing engineered systems. Sponsored by the U.S. Department of Energy’s Office of Cybersecurity, Energy Security, and Emergency Response (DOE CESER), the process aims to achieve cyber-informed decisions by producing functional security requirements for new systems and retrofitting existing systems to mitigate digital risks. The document details a step-by-step approach, including mission and function definition, digital asset awareness, consequence analysis, and mitigation analysis. It emphasizes the importance of documenting mechanical, electrical, programmable, and network components to protect system functions and provides examples and considerations for each step. The ultimate goal is to ensure that engineered systems remain resilient against cyber threats, maintaining safety, performance, and reliability.

42 - ENGINEERING↗

DOE OSTI2021

Ethane Dehydrogenation on Single and Dual Centers of Ga-modified γ-Al 2 O 3

Density-functional theory calculations and microkinetic analysis are used to investigate the efficacy of Ga-modified γ-Al 2 O 3 (110) surfaces for the catalytic dehydrogenation of ethane and elucidate the synergy between Ga and Al sites. The model surfaces are modified by either Ga grafting or doping. We consider and analyze numerous active sites and rank them using microkinetic analysis. The kinetic parameters obtained from microkinetic modelling are compared with experimental values for ethane dehydrogenation over Ga 2 O 3 -Al 2 O 3 mixed oxides prepared by co-precipitation. The dominant reaction pathway proceeds via heterolytic C-H bond dissociation to a surface proton and a metal-carbanion intermediate that undergoes β-hydride elimination. We find that grafted Ga sites are catalytically inactive. In contrast, Ga-doped sites exhibit fivefold enhancement in catalytic activity when compared to the sites on pristine Al 2 O 3 , owed to the synergy between neighboring AlIII and GaIV sites. Furthermore, we model and investigate the effect of surface hydroxylation, demonstrate how surface water interferes with the aforementioned synergy between AlIII and GaIV sites and discuss the implications for the catalytic activity of the modified surfaces. Here, an increase in the partial pressure of H 2 O significantly increases the apparent activation energies of dehydrogenation and interestingly changes the most active site.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2021

sMicroRNA-28-5p acts as a metastasis suppressor in gastric cancer by targeting Nrf2

The transcription factor nuclear factor (erythroid-2)-related factor 2 (Nrf2) can principally serve a mode of protection for both the normal cells and cancer cells from cellular stress, and elevates cancer cell survival. microRNA-28 (miR-28) has been involved in the regulation of Nrf2 expression in breast epithelial cells. However, no comprehensive analysis has been conducted regarding the function of miR-28-5p regulating Nrf2 in gastric cancer (GC). In this study, we aimed to evaluate their interaction and biological roles in the migration and invasion of GC cells. The expression of Nrf2 in the cancer tissues harvested from 42 patients with GC was examined by an array of molecular techniques comprising of Immunohistochemical staining, RT-qPCR and Western blot analysis. Kaplan-Meier method was adopted for analysis of the correlation of Nrf2 with the prognosis of GC patients. Interaction between miR-28-5p and Nrf2 was determined using the bioinformatics analysis and dual luciferase reporter gene assay. Gain- and loss-of-function studies of miR-28-5p and Nrf2 were conducted to elucidate their effects on GC cell migration, invasion and metastasis, as well as expression pattern of several epithelial-mesenchymal transition (EMT)-related proteins. Results indicated that the expression pattern of Nrf2 was significantly upregulated in GC tissues and indicative of poor prognosis of GC patients. miR-28-5p was verified to target Nrf2 and downregulate its expression. GC cells with overexpression of miR-28-5p or Nrf2 knockdown exhibited a marked reduction in the migrated and invasive abilities, along with the N-cadherin expression yet an increase of E-cadherin expression. Furthermore, miR-28-5p exerted an inhibitory function on the metastatic and tumorigenicity of GC cells. In conclusion, miR-28-5p is a comprehensive tumor suppressor that inhibits GC cell migration and invasion through repressing the Nrf2 expression. Therefore, miR-28-5p may serve as a potential biomarker for the prognosis of GC and a novel therapeutic target in advanced GC.

60 APPLIED LIFE SCIENCES↗

DOE OSTI2022

Improved Method for Evaluating and Specifying the Chromaticity of Light Sources

This article recommends a method for calculating and specifying light source chromaticity using the CIE 2015 10° color matching functions (CMFs), which, according to analysis of existing psychophysical experiment data, can reduce visual mismatch compared to specifications based on the traditional CIE 1931 2° CMFs. Specifically, this work evaluates, documents, and recommends for adoption a supporting system of measures to be used with the CIE 2015 10° CMFs: a new uniform chromaticity scale (UCS) diagram with coordinates (s, t), a measure of correlated color temperature (CCTst), and a measure of distance from the Planckian locus (Dst). It also presents options for updating nominal classification quadrangles. A complete method of this nature has not yet been standardized, which may be contributing to the slow uptake of the CIE 2015 CMFs. The proposed tools are analogous to u, v, CCT, Duv, and the ANSI C78.377 nominal classification quadrangles that are currently specified in the CIE 1960 UCS using the CIE 1931 2° CMFs. While conceptually equivalent, the differences between the current standard method and the new st system are important for reducing unintended mismatch in the chromaticity of light. Furthermore, the implications of changing chromaticity specification methods are identified by a comparison over a diverse set of real light source SPDs. Finally, as a step toward improving the design and specification of light sources for illumination purposes, we propose a process for implementing the recommendations.

42 ENGINEERING↗

DOE OSTI2025

Understanding the Hydronium Cation in the Solid State: A Study in Synthetic Hydronium Uranyl Phosphate and Arsenate Mineral Systems and Their Irradiation Stability

Here, we present neutron diffraction, electronic structure calculations, and optical vibrational spectroscopic characterization of hydronium uranyl phosphate (HUP), the synthetic analog of chernikovite ((H 3 O)(UO 2 )(PO 4 )·3H 2 O) to gain insight into structural features of the hydronium cation in the solid state. HUP crystallizes in P2 1 /c instead of previously reported P4/ncc 1 at room temperature and Pccn below 302 K. Lower symmetry was required due to hydronium and interstitial water positions within the structure. Crystallographic positions of hydronium cations determined from powder neutron diffraction data are bolstered by Raman and attenuated total reflectance infrared spectroscopic measurements and are further informed by density functional theory with phonon eigenvector analysis for spectral assignments. Finally, HUP and its arsenate analog (trogerite, (H 3 O)(UO 2 )(AsO 4 )·3H 2 O), (HUAs) were studied using He 2+ irradiation as an analog for α radiolysis to investigate the irradiation stability of these phases and the stability of hydronium cations in the solid state. Dose studies were employed wherein each sample was irradiated to 5, 10, 15, 25, and 50 MGy. Structural insight regarding irradiated materials is gained using optical vibrational spectroscopy and powder X-ray diffraction. Surprising irradiation stability of HUAs was found up to 50 MGy of dose, which may have important implications for understanding and modeling the geologic stability of legacy U.

actinides↗

DOE OSTI2022

Guiding the choice of informatics software and tools for lipidomics research applications

Progress in mass spectrometry lipidomics has led to a rapid proliferation of studies across biology and biomedicine. These generate extremely large raw datasets requiring sophisticated solutions to support automated data processing. To address this, numerous software tools have been developed and tailored for specific tasks. However, for researchers, deciding which approach best suits their application relies on ad hoc testing, which is inefficient and time consuming. Here we first review the data processing pipeline, summarizing the scope of available tools. Next, to support researchers, LIPID MAPS provides an interactive online portal listing open-access tools with a graphical user interface. This guides users towards appropriate solutions within major areas in data processing, including (1) lipid-oriented databases, (2) mass spectrometry data repositories, (3) analysis of targeted lipidomics datasets, (4) lipid identification and (5) quantification from untargeted lipidomics datasets, (6) statistical analysis and visualization, and (7) data integration solutions. Detailed descriptions of functions and requirements are provided to guide customized data analysis workflows.

59 BASIC BIOLOGICAL SCIENCES↗

DOE OSTI2025

Functional Relevance of CASP16 Nucleic Acid Predictions as Evaluated by Structure Providers

ABSTRACT Accurate biomolecular structure prediction enables the prediction of mutational effects, the speculation of function based on predicted structural homology, the analysis of ligand binding modes, experimental model building, and many other applications. Such algorithms to predict essential functional and structural features remain out of reach for biomolecular complexes containing nucleic acids. Here, we report a quantitative and qualitative evaluation of nucleic acid structures for the CASP16 blind prediction challenge by 12 of the experimental groups who provided nucleic acid targets. Blind predictions accurately model secondary structure and some aspects of tertiary structure, including reasonable global folds for some complex RNAs; however, predictions often lack accuracy in the regions of highest functional importance. All models have inaccuracies in non‐canonical regions where, for example, the nucleic‐acid backbone bends, deviating from an A‐form helix geometry, or a base forms a non‐standard hydrogen bond (not a Watson‐Crick base pair). These bends and non‐canonical interactions are integral to forming functionally important regions such as RNA enzymatic active sites. Additionally, the modeling of conserved and functional interfaces between nucleic acids and ligands, proteins, or other nucleic acids remains poor. For some targets, the experimental structures may not represent the only structure the biomolecular complex occupies in solution or in its functional life cycle, posing a future challenge for the community.

Biochemistry & Molecular Biology↗

DOE OSTI2021

Excitation spectra of quantum matter without quasiparticles. II. Random t - J models

Here, we present numerical solutions of the spectral functions of large dimension t -J models with random nearest neighbor exchange and global SU(M) spin rotation symmetry. The solutions are obtained from the saddle-point equations of the large dimension limit, followed by the large M limit. The same saddle point equations also apply to the model with all-to-all and random hopping and exchange. Such a t -J model realizes a deconfined critical state proposed as a model for the optimally doped cuprates. The large M theory involves Green’s functions for fractionalized spinons and holons carrying emergent U(1) gauge charges, obeying relations similar to those of the Sachdev-Ye-Kitaev (SYK) models. The low frequency spectral functions are compared with an analytic analysis of the operator scaling dimensions with good agreement. We also compute the low frequency and temperature behavior of experimentally observable gauge-invariant observables: the electron Green’s function, the local spin susceptibility and the optical conductivity, along with the temperature dependence of the d.c. resistivity. The time reparameterization soft mode (equivalent to the boundary graviton in holographically dual models of two-dimensional quantum gravity) makes important contributions to all observables and provides a linear-in-temperature contribution to the d.c. resistivity.

36 MATERIALS SCIENCE↗

DOE OSTI2024

Drop Analysis of a Department of Energy Standard Canister Containing Fort Saint Vrain SNF– 24138

DOE manages over 300 types of SNF, many of which are located at the INL site. Managing this large variety of SNF for storage, transportation, and disposal poses a challenge to DOE. The Idaho Cleanup Project and INL are collaborating on the DOE SNF Road-Ready Demonstration (“Road-Ready Demonstration”), which will develop and demonstrate the designs, technology, processes, and regulatory framework for packaging DOE-managed SNF for “road-ready dry storage.” Road-ready dry storage (RRDS) is an SNF management concept in which SNF is packaged into dry, sealed canisters that are then placed in on-site storage in anticipation of later transport and disposition. The forward-looking goal of the Road-Ready Demonstration is to establish the foundation for a large-scale RRDS program at the INL site. One critical aspect of RRDS is the ability to certify the DOE Standard Canister and its associated transportation package in accordance with 10 CFR 71 for offsite transportation. Depending on the SNF type and transportation strategy, DOE Standard Canisters may be required to maintain structural integrity under hypothetical accident scenarios (e.g., drop events). The DOE Standard Canisters have been tested and analyzed under various SNF loading configurations and accident drop events in support of the Idaho Spent Fuel Facility and other DOE programs; however, no analysis has yet been completed in support of the recently initiated Road-Ready Demonstration. This paper presents preliminary results from a finite element analysis of the Ø45.7 cm × 4.6 m (Ø18 in. × 15 ft) DOE Standard Canister under the 9 m drop at 80 degrees off-vertical drop scenario considered in previous INL tests and analyses. It considers the Fort St. Vrain spent nuclear fuel loading configuration proposed for the Road-Ready Demonstration, uses updated material properties, and applies the strain-based acceptance criteria established in ASME Boiler and Pressure Vessel Code’s Section III, Division 3 rules for storage and transportation spent nuclear fuel containments. This updated analysis is compared to previous DOE Standard Canister drop analyses. Preliminary results from the updated analysis show that certain regions of the containment exceed the allowable limits during the accidental drop event. However, these regions are limited to components performing a non-structural function. While further work on this analysis will be pursued, this analysis serves as the foundation for formal calculations used to support applicable certification efforts of the RRDS system at INL.

12 MANAGEMENT OF RADIOACTIVE AND NON-RADIOACTIVE W↗

DOE OSTI2024

Drop Analysis of a Department of Energy Standard Canister Containing Fort Saint Vrain SNF

42 ENGINEERING↗

DOE OSTI2024

Point spread function deconvolution using a convolutional autoencoder

A major issue in optical astronomical image analysis is the combined effect of the instrument’s point spread function (PSF) and the atmospheric seeing that blurs images and changes their shape in a way that is band and time-of-observation dependent. In this work we present a very simple neural network based approach to nonblind image deconvolution that relies on feeding a convolutional autoencoder (CAE) input images that have been preprocessed by convolution with the corresponding PSF and its regularized inverse, a method which is both conceptually simple and computationally less intensive. We also present here, a new approach for dealing with limited input dynamic range of neural networks compared to the dynamic range present in astronomical images.

79 ASTRONOMY AND ASTROPHYSICS↗

DOE OSTI2021

Pseudoelastic deformation in Mo-based refractory multi-principal element alloys

Phase diagrams supported by density functional theory methods can be crucial for designing high-entropy alloys that are subset of multi-principal-element alloys. We present phase and property analysis of quinary (MoW) x Zr y (TaTi) 1-x-y refractory high-entropy alloys from combined Calculation of Phase Diagram (CALPHAD) and density-functional theory results, supplemented by molecular dynamics simulations. Both CALPHAD and density-functional theory analysis of phase stability indicates a Mo-W-rich region of this quinary has a stable single-phase body-centered-cubic structure. We report first quinary composition from Mo-W-Ta-Ti-Zr family of alloy with pseudo-elastic behavior, i.e., hysteresis in stress-strain. Our analysis shows that only Mo-W-rich compositions of Mo-W-Ta-Ti-Zr, i.e., Mo+W, show reproducible hysteresis in stress-strain responsible for pseudo-elastic behavior. The (MoW) 85 Zr 7.5 (TaTi) 7.5 was down-selected based on temperature-dependent phase diagram analysis and molecular dynamics simulations predicted elastic behavior that reveals twinning-assisted pseudoelastic behavior. While mostly unexplored in body-centered-cubic crystals, twinning is a fundamental deformation mechanism that competes against dislocation slip in crystalline solids. Furthermore, this alloy shows identical cyclic deformation characteristics during uniaxial < 100 > loading, i.e., the pseudoelasticity is isotropic in loading direction. Additionally, a temperature increase from 77 to 1,500 K enhances the elastic strain recovery in load-unload cycles, offering possibly control to tune the pseudoelastic behavior.

36 MATERIALS SCIENCE↗