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DOE OSTI2025

Plasma shape and position control development for NSTX-U using the GSEvolve plasma simulator

NSTX-U discharges have been reproduced using the GSEvolve plasma simulator in order to improve their control and reduce oscillations during the plasma current (Ip) ramp-up phase, and with the ultimate goal of enabling reliable H-mode access with a double-null shape at high elongation, low internal inductance, and high plasma performance. The control objective is to eliminate undesired oscillations in the plasma shape and vertical position that start when the plasma diverts during the Ip ramp-up phase, and that happened recurrently during the first NSTX-U experimental campaign. Model-based control solutions have been developed, including alternative H-mode access recipes and a Multi-Input Multi-Output (MIMO) decoupling controller. These solutions have demonstrated their capability to reduce or eliminate the aforementioned oscillations in GSEvolve simulations, enabling reproducible H-mode access. The results of this work aim to inform NSTX-U experimental operations on potential control developments to maximize its scientific output, and highlight the powerful capabilities of high-fidelity control-simulation frameworks like GSEvolve.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗

DOE OSTI2025

Surrogate models for development of unconventional shale reservoirs by an integrated numerical approach of hydraulic fracturing, flow and geomechanics, and machine learning

We develop well-completion surrogate models by taking an integrated workflow of hydraulic fracturing, flow, geomechanics, and machine learning simulation. There are three steps in the proposed workflow. First, history-matching processes are conducted with the field data including pumping and production data for characterization. Second, full-physics simulation is performed with various parameters of the field development (e.g., cluster spacing, clusters per stage, pumping rates and times, amount of proppant, and well spacing) to generate multiple simulation results by changing the parameters of the completion design with well-known hydraulic fracturing, reservoir, geomechanics simulators to calculate fracture geometry, reservoir depressurization, induced stress changes. The workflow is demonstrated over a field in the Southern Midland Basin. Here, we take two completion scenarios: a single well case followed by a multi-well case. Finally, a Long Short-Term Memory (LSTM) machine learning algorithm is employed to create surrogate models that can replicate the full-physics simulation results. Furthermore, results show that the trained models applied in the single well and multi-well cases for a particular geological system can provide good accuracy close to those provided by full-physics simulations. Specifically, the site-specific surrogate models can predict fracture parameters (length, height, and surface area) and cumulative production accurately with computational efficiency, suggesting our proposed workflow can be used as a pragmatic tool for expediting the well completion optimization process.

Geomechanics↗

DOE OSTI2025

The developments in modifying functionality of lignin and its application in biocomposites

With the advancement of sustainable material innovations, renewable natural biopolymers are gradually replacing traditional metal and petroleum-based synthetic materials due to their environmental friendliness, biodegradability, and economic advantages. Lignin, the second most abundant natural aromatic polymer in the plant kingdom, has emerged as a key candidate raw material for the development of green polymer systems because of its unique phenylpropane unit network structure, high carbon content, and rich functional group characteristics. However, challenges such as the inherent structural complexity, chemical inertness, and uneven molecular weight distribution of lignin limit its direct application. By employing modification strategies such as chemical functionalization and physical regulation, researchers can precisely control its reactivity, thermal stability, and interfacial compatibility, enabling the preparation of high-performance lignin-based functional composites. Here, this paper systematically reviews the principles and methodological advancements in lignin's multi-dimensional modification technology. It analyzes the mechanisms by which various chemical and physical modification techniques enhance the mechanical properties, functional responsiveness, and environmental adaptability of materials, and discusses innovative applications in fields such as intelligent packaging, biomedical materials, and energy storage devices. Furthermore, this review addresses the key challenges encountered in the high-value transformation of lignin, with the aim of offering a theoretical framework and technical pathway for the transformative development of lignin from agricultural and forestry by-products to functional material platforms.

Functional composites↗

DOE OSTI2024

Development of a multi-layer canopy model for E3SM Land Model with support for heterogeneous computing

The vertical structure of vegetation canopies creates micro-climates. However, the land components of most Earth System Models, including the Energy Exascale Earth System Model (E3SM), typically neglect vertical canopy structure by using a single layer big-leaf representation to simulate water, CO 2 , and energy exchanges between the land and the atmosphere. In this study, we developed a Multi-Layer Canopy Model for the E3SM Land Model to resolve the micro-climate created by vegetation canopies. The model developed in this study re-implements the CLM-ml_v1 to support heterogeneous computing architectures consisting of CPUs and GPUs and includes three additional optimization-based stomatal conductance models. The use of Portable, Extensible Toolkit for Scientific Computation provides a speedup of 25–50 times on a GPU relative to a CPU. The numerical implementation of the model was verified against CLM-ml_v1 for a month-long simulation using data from the Ameriflux US-University of Michigan Biological Station site. Model structural uncertainty was explored by performing control simulations for five stomatal conductance models that exclude and include the control of plant hydrodynamics (PHD) on photosynthesis. The bias in simulated sensible and latent heat fluxes was lower when PHD was accounted for in the model. Additionally, six idealized simulations were performed to study the impact of three environmental variables (i.e. air temperature, atmospheric CO 2 , and soil moisture) on canopy processes (i.e. net CO 2 assimilation, leaf temperature, and leaf water potential). Increasing air temperature reduced net CO 2 assimilation and increased air temperature. Net CO 2 assimilation increased at higher atmospheric CO 2 , while decreasing soil moisture resulted in lower leaf water potential.

54 ENVIRONMENTAL SCIENCES↗

DOE OSTI2024

Aligning lithium metal battery research and development across academia and industry

Successful integration of metallic lithium anodes into secondary batteries could enhance energy density and enable new forms of electrified transportation. However, the outlook for widespread lithium metal adoption in energy storage devices remains mixed. This comes in part from existing gaps in our understanding of the relationships connecting the initial state of lithium, its evolution with cycling, and end-of-life state. It remains important to develop standardized protocols for material and cell characterization, cycling performance, safety, and recycling procedures for lithium metal-based batteries. In February 2023 a cohort of scientists and engineers from academia, national laboratories, and industry gathered to converge on a list of critical challenges and action items to provide better understanding of lithium metal evolution and to enhance academic, governmental, and industrial partnerships to address these challenges. Here, we highlight the major discussion topics revolving around the manufacturing of lithium metal, its related metrology and integration into battery form factors, and best practices testing its electrochemical performance relevant to automotive applications. We introduce a power-controlled discharge testing protocol for research and development cells, in alignment between major automotive stakeholders, that may reveal lithium metal battery dynamics closer to practical driving behavior.

25 ENERGY STORAGE↗

DOE OSTI2024

Characterization of EJ-270 and Ce-doped LiCAF scintillators for the development of high-rate neutron reflectometer detectors

The Second Target Station of the Spallation Neutron Source at Oak Ridge National Laboratory is anticipated to provide a neutron source with ∼20 times increase in peak brightness than the First Target Station. The neutron reflectometers currently in operation at the First Target Station need to be upgraded due to the increased neutron flux. A prototype neutron detector module based upon a pixelated scintillator array readout by silicon photomultipliers is being developed to address the high-rate challenge faced with future neutron reflectometer instruments at the Second Target Station. Two types of scintillator materials were considered for this detector development, i.e., 6 Li-loaded EJ-270 plastic scintillator and Ce-doped LiCAF single crystal. This paper reports the scintillator characterization results, including light yield, pulse shape discrimination performance, capability to detect thermal neutrons in a high γ-ray field, and γ-ray sensitivity. The number of photons produced per neutron capture by EJ-270 and LiCAF:Ce was measured to be 2176 ± 91 and 2651 ± 108, respectively. EJ-270 demonstrated a good capability to discriminate between neutrons and γ-rays by employing the commonly used charge comparison method (figure-of-merit: 1.13 ± 0.01 for an energy cut of 292–426 keVee) and a reasonable performance when using the time-over-threshold techniques; however, no discrimination was observed from LiCAF:Ce regardless of the pulse shape discrimination approaches utilized, making pulse height discrimination necessary for LiCAF:Ce to differentiate between neutrons and γ-rays. Both EJ-270 and LiCAF:Ce exhibited an acceptable capacity to detect thermal neutrons at high exposure rates up to approximately 584 mR/h. Furthermore, the γ-ray sensitivities measured with a 60 Co source at an exposure rate of around 1145 mR/h were determined to be (6.11 ± 0.87) × 10 −6 and (7.64 ± 1.08) × 10 −7 for EJ-270 and LiCAF:Ce, respectively.

EJ-270↗

DOE OSTI2025

Development and validation of a software for simulating γ-γ coincidence emission and detection probabilities

Gamma-gamma coincidence spectrometers have the potential to significantly enhance detection sensitivity for ultra-trace radionuclide measurements. The implementation of these spectrometers, however, is limited by the complexity of acquisition hardware, data processing and quantification. This work reports development of a novel radionuclide quantification software for γ-γ coincidence measurements. For any radionuclide, the software parses the Evaluated Nuclear Structure Data File (ENSDF) database, recursively simulating all possible γ-γ coincidence signatures and their respective emission and detection probabilities. Implemented using Python programming language, the software employs several strategies to boost overall computational performance. Since coincidence-based spectrometers are of notable interest in monitoring compliance for the Comprehensive Nuclear-Test-Ban Treaty (CTBT), the software’s execution was tested for 84 CTBT-relevant radionuclides. To date, the software has been experimentally validated for 15 radionuclides using the Advanced Radionuclide Gamma spectrOmeter (ARGO) at Pacific Northwest National Laboratory, USA (PNNL). Notably, the software can be operated in convergence mode, whereby coincidence detection efficiency’s convergence behavior can help avoid unreliable radionuclide activity estimates. With growing number of coincidence spectrometers worldwide, this paper aims to assist the radiation metrology community in developing similar software for their system.

46 INSTRUMENTATION RELATED TO NUCLEAR SCIENCE AND ↗

DOE OSTI2025

Developing a digital twin framework for remotely monitoring nuclear reactor facilities

A digital twin must seek to represent all applicable functional components of the system of interest. Different expertise is required for understanding the physical system being modeled than the skills needed for transforming those models into a functional digital twin through physics modeling, machine learning analysis, and visualization. The diversity of knowledge requires a multi-disciplinary team to ensure all system details are captured. Team members also need a method to verify that the data they generate within their domain can be effectively communicated to professionals in other fields. To address this challenge, this work provides an approach for developing a digital twin framework to remotely monitoring nuclear facilities. Through this, general knowledge of the framework is presented along with two examples to solidify the process. The AGN-201 digital twin and microreactor digital twins provide varying levels of complexity in a potential nuclear facility, where common threads are identified and lessons learned are provided. The goal of this research is to aid future researchers by providing a formula for a successful digital twin and in turn reducing the development time of nuclear system digital twins, specifically for remote monitoring.

22 - GENERAL STUDIES OF NUCLEAR REACTORS↗

DOE OSTI2026

Leveraging the High Flux Isotope Reactor for nuclear fuel development: a review of experiments, facilities, and capabilities

Materials testing reactors (MTRs) have been used to develop in-core nuclear fuels and materials since the outset of the nuclear power industry. However, the closure of prominent MTRs worldwide and protracted construction timelines for new facilities have increased reliance on existing infrastructure for near-term irradiation testing needs. One facility that can support these needs is the High Flux Isotope Reactor (HFIR) at Oak Ridge National Laboratory. HFIR boasts the highest steady-state neutron flux in the Western Hemisphere and, among other roles, has been used to rapidly administer high fluences on fuels and materials for fission and fusion reactor applications. This paper reviews HFIR facilities and infrastructure, fuel-bearing irradiation experiments conducted in HFIR, and select nonfueled experiments that demonstrate advanced techniques transferable to fuels experiments. Collectively, these examples underscore HFIR's potential role as a nuclear fuels testbed supporting both the existing reactor fleet and advanced reactor fuel development.

Fuel qualification↗

DOE OSTI2026

ab initio Sub-Mechanism Development for Cyclopentene Oxidation

To accurately predict low-temperature oxidation behavior, chemical kinetics mechanisms must contain complete reaction networks that include detailed consumption reactions of intermediates produced directly from hydroperoxyalkyl radicals, Q̇OOH, which undergo competing unimolecular reactions and bimolecular reactions with O2. Rates of chain-branching are governed by the flux between the two competing pathways, and inherently depend on temperature, pressure, and oxygen concentration. Neglect of consumption pathways for major oxidation intermediates leads to mechanism truncation error that is ameliorated by expanding the level of detail included in sub-mechanisms and employing ab initio methods for computing rates of elementary reactions and thermochemical properties of species involved. In the present work, an ab initio-derived sub-mechanism is developed using AutoMech to model the chemical kinetics of cyclopentene, a major product of cyclopentane oxidation. The ab initio sub-mechanism builds on a detailed mechanism developed using Reaction Mechanism Generator (RMG) for the specific purpose of determining the extent to which replacing cyclopentene-specific reactions and species with quantum chemical computations reduces model inaccuracies resulting from mechanism truncation error. In an effort to minimize interference from other reactions present during the formation of cyclopentene from cyclopentyl + O2, providing a narrower experimental scope, the model is compared against speciation measurements from jet-stirred reactor (JSR) experiments on cyclopentene oxidation. The experiments utilize vacuum ultraviolet-absorption spectroscopy and mass spectrometry for isomer-resolved speciation of intermediates at 835 Torr from 700 – 950 K. [O2]-dependent experiments were also conducted from 0.057 – 2.01 · 1018 molecules cm–3 at 825 K to examine the influence of oxygen on species profiles. Model predictions using the ab initio-revised mechanism yielded significant improvements in species profiles for both the temperature- and [O2]-dependent measurements, owing in part to increased rates of HOȮ and H2O2 production, which underscores the influence of theoretical calculations of reaction rates involving species produced from Ṙ + O2 such as cyclopentene.

AutoMech↗

DOE OSTI2025

Policy support and technology development trajectory for renewable natural gas in the U.S.

Renewable natural gas (RNG) is a clean alternative to fossil natural gas, which can be used as transportation fuel, among other applications. This study projects the development trajectory of RNG and evaluates its impacts on the future U.S. transportation market using a hybrid computable general equilibrium model. This analysis considers various factors and uncertainties affecting RNG production, such as technology development, market conditions, competition with other advanced biofuels, and national and state policies. In 2050, RNG production will grow to 2.7 billion gallons (10 billion liters), mostly from swine manure, under current policy provisions. This will lead to a reduction in greenhouse gas (GHG) emissions by 58.56 million metric tonne of CO 2e in 2050. Analysis of different technology cases finds RNG from animal manure to be predominant, while RNG from corn stover and cellulosic ethanol are less competitive. Furthermore, a high mandatory target of 1 billion gallons will drive RNG production higher by 8–18 %, while an extended 2 nd -generation biofuel production tax credit will mostly increase cellulosic ethanol production. The model also finds RNG production being affected by uncertainties in market conditions, such as GDP growth, fossil fuel prices, and oil and gas supply.

Biomethane↗

DOE OSTI2025

Development of neutron spin-phase imaging for amorphous magnetic thin film investigation

Neutron spin-phase imaging (NSPI) capability was developed to study the magnetization distribution of an amorphous magnetic thin film. The local magnetization under different applied magnetic fields between 0.09 and 1.36 mT was investigated. The developed radio frequency flippers showed more than 95% flipping efficiency under these fields. A spatial resolution of ~0.4 mm and field of view of ~24 mm x 27 mm were achieved. In conclusion, the bulk property of the random distributions of the magnetization and magnetic field distribution ranging between ~1.1 and 1.4 T were observed showing that NSPI is a useful technique for investigating the spatial dependence of magnetic properties of amorphous magnetic thin films.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗

DOE OSTI2024

Development of a liquid-helium free cryogenic sample holder with mK temperature control for autonomous electron microscopy

The automated and autonomous cryogenic transmission electron microscopy (Cryo-EM) demands a sample holder capable of maintaining temperatures below 10 K with precise control, long holding times, and minimal helium use. Rising to this challenge, we initiated an ambitious project to develop a novel closed-cycle cryocooler-based cryogenic sample holder that operates without the use of liquid helium and the consumption of gaseous helium. Here, this article presents the design, construction, and experimental testing of the initial prototype, which achieves an ultimate temperature of 5.6 K with exceptional stability close to 1mK, while providing a wide temperature control range from 295 K to 5.6 K, marking a clear advancement in cryo-EM holder development. While the prototype was not designed for atomic resolution imaging and thus lacks a sturdy support system to mitigate mechanical vibrations from the cryocooler's pulsed tube, this innovative approach successfully demonstrates proof of concept. It offers unprecedented capabilities for state-of-the-art cryogenic microscopy and microanalysis in materials and biological sciences.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗

DOE OSTI2025

Two deeply conserved non-coding sequences control PLETHORA1/2 expression and coordinate embryo and root development

Conserved non-coding sequences (CNSs) are integral elements of transcriptional regulation. Transcriptional tuning of PLETHORA (PLT) genes that encode master regulators of plant development is vital for embryogenesis and meristematic function. However, how the expression of PLT genes is modulated through CNSs remains unclear. Through motif-based mining of upstream sequences in 120 angiosperm genomes, we identified 21 conserved and lineage-specific CNSs, two of which are unusually long, similar, and colinear within eudicots. Using Arabidopsis thaliana, we demonstrate that these two deeply conserved elements, which we named BOX1 and BOX2, control PLT1 and PLT2 expression. CRISPR mutants within these elements specifically reduced PLT expression levels, and reporter lines revealed that deletion of either or both BOXes altered and/or abrogated the PLT2 expression pattern in the root tip, affecting the ability to rescue the plt1 plt2 double mutant. We further show that the influence of these elements on expression patterns is already exerted during embryogenesis and functional in the context of the early embryo. Finally, we reveal the existence of a BOX-mediated autoregulatory feedback loop that, in large part, explains CNS influence on expression patterns. We thus uncover a transcriptional mechanism by which genes encoding master regulators of embryo and root meristem development are regulated.

PLETHORA↗

DOE OSTI2024

Prioritization of Early-Stage Research and Development of a Hydrogel-Encapsulated Anaerobic Technology for Distributed Treatment of High Strength Organic Wastewater

This study aims to support the prioritization of research and development (R&D) pathways of an anaerobic technology leveraging hydrogel-encapsulated biomass to treat high-strength organic industrial wastewaters, enabling decentralized energy recovery and treatment to reduce organic loading on centralized treatment facilities. To characterize the sustainability implications of early-stage design decisions and to delineate R&D targets, an encapsulated anaerobic process model was developed and coupled with design algorithms for integrated process simulation, techno-economic analysis, and life cycle assessment under uncertainty. Across the design space, a single-stage configuration with passive biogas collection was found to have the greatest potential for financial viability and the lowest life cycle carbon emission. Through robust uncertainty and sensitivity analyses, we found technology performance was driven by a handful of design and technological factors despite uncertainty surrounding many others. Hydraulic retention time and encapsulant volume were identified as the most impactful design decisions for the levelized cost and carbon intensity of chemical oxygen demand (COD) removal. Encapsulant longevity, a technological parameter, was the dominant driver of system sustainability and thus a clear R&D priority. Ultimately, we found encapsulated anaerobic systems with optimized fluidized bed design have significant potential to provide affordable, carbon-negative, and distributed COD removal from high strength organic wastewaters if encapsulant longevity can be maintained at 5 years or above.

Anaerobic Treatment↗

DOE OSTI2024

Building a Simplistic Automatic Extruder: Instrument Development Opportunities for the Laboratory

This work presents an automatic extruder as a research experience for undergraduate students. The system offers a user-friendly approach to preparing vesicles, such as liposomes or polymersomes, with a defined size and polydispersity properties crucial for research in biology and macromolecules. It comprises two syringe pumps connected by a membrane filter. The setup is controlled by software. Compared to manual extrusion, this automated system provides advantages, such as precisely controlled variables. The project describes a tool to enhance undergraduate learning in science and engineering laboratories. Building an automatic extruder serves as a simplified model of a complex industrial process. It offers a clear advantage: automating a well-understood manual extrusion process. To make this project accessible, it is broken down into three manageable tasks: software development, hardware assembly, and testing procedures. This breakdown describes the software created, the hardware components used, and the testing procedures conducted for this project. All project data, including software code, testing data, and procedures, are freely available online. This allows undergraduate students to not only begin their own projects but also contribute to this educational instrument’s ongoing development.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2025

Discovery and Development of a Small-Molecule Inhibitor Targeting the GAS41 YEATS Domain in Nonsmall Cell Lung Cancer

Abstract GAS41 is frequently overexpressed in Non-Small Cell Lung Cancer (NSCLC). GAS41 contains a YEATS domain, which recognizes acetylated lysine residues on histones to recruit protein complexes and facilitate transcription. Suppression of GAS41 in NSCLC models inhibits cellular proliferation and markedly reduces tumor growth in mouse xenografts, justifying the development of small-molecule inhibitors. We have employed structure-based design and medicinal chemistry optimization to discover DLG-41, a submicromolar inhibitor binding to the GAS41 YEATS domain. DLG-41 potently disrupts the association of GAS41 YEATS with chromatin in mammalian cells and inhibits the proliferation of NSCLC cell lines with submicromolar potency without significantly affecting normal lung fibroblasts. DLG-41 induces more effective growth inhibition in A549 versus GAS41-knockout cells, demonstrating on-target activity. DLG-41 treatment upregulates the CDKN1A gene and downregulates pathways associated with lung cancer cell identity, tumor migration, and invasion. DLG-41 is a promising chemical probe for targeting GAS41 protein in NSCLC models and has potential for future development.

Listunov, Dymytrii [University of Michigan , , , ,↗

DOE OSTI2025

Recent Developments in DFTB+, a Software Package for Efficient Atomistic Quantum Mechanical Simulations

DFTB+ is a flexible, open-source software package developed by its community, designed for fast and efficient atomistic quantum mechanical simulations. It employs various methods that approximate density functional theory (DFT), such as density functional-based tight binding (DFTB) and the extended tight binding (xTB) approach allowing simulations of large systems over extended time scales with reasonable accuracy, while being significantly faster than traditional ab initio methods. In recent years, several new extensions of the DFTB method have been developed and implemented in the DFTB+ program package in order to improve the accuracy and generality of the available simulation results. In this paper, we review those enhancements, show several use case examples and discuss the strengths and limitations of its features.

36 MATERIALS SCIENCE↗