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DOE OSTI2026

Laboratory Directed Research and Development Program: FY 2025 Completed Projects

Oak Ridge National Laboratory (ORNL) is the US Department of Energy’s (DOE’s) largest multiprogram science, technology, and energy laboratory. It possesses distinctive capabilities in a variety of fields, such as neutron science, computing, advanced materials, and nuclear science and technology. Using these capabilities, ORNL conducts basic and applied research and development (R&D) to support DOE’s overarching mission “to ensure America’s security and prosperity by addressing its energy, environmental and nuclear challenges through transformative science and technology solutions.” As a national resource, ORNL also applies its capabilities and skills to the specific needs of other federal agencies and customers through the DOE Strategic Partnership Projects (SPP) Program. Information about the laboratory and its programs is available on the ORNL website. The Laboratory Directed Research and Development (LDRD) Program at ORNL operates under the authority of DOE Order 413.2C, Laboratory Directed Research and Development, which establishes DOE’s requirements for the program while providing the laboratory director broad flexibility for program implementation. The LDRD Program funds are obtained through a charge to all laboratory programs. Although it represents a relatively small portion of the overall research budget, the LDRD Program plays an essential role in maintaining the laboratory’s ability to respond to national needs. The program allows ORNL to improve its distinctive capabilities and enhance its ability to conduct cutting-edge R&D. In accordance with the DOE order, R&D projects funded through the LDRD Program at ORNL support the goals of • maintaining the scientific and technical vitality of the laboratory, • enhancing the laboratory’s ability to address future DOE missions, • fostering creativity and stimulating exploration of forefront areas of science and technology, • serving as a proving ground for new concepts in R&D, and • supporting high-risk, potentially high-value R&D. This report provides an overview of the LDRD Program at ORNL in FY 2025 and contains summaries of all the LDRD research projects that concluded between October 1, 2024, and September 30, 2025.

99 GENERAL AND MISCELLANEOUS↗

DOE OSTI2026

Laboratory Directed Research and Development Program: FY 2025 Completed Projects

99 GENERAL AND MISCELLANEOUS↗

DOE OSTI2026

Data Cards for Standardized Metadata Across DOE-Aligned Data Initiatives: Toward Transparent, Interoperable, and Governed Dataset Documentation

As data-intensive research, advanced computing, and artificial intelligence become increasingly central to scientific and operational workflows, the need for consistent, transparent, and machine-actionable documentation has grown correspondingly. Multiple DOE-aligned communities—including Office of Science, Genesis Mission, American Science Cloud (AmSC), National Nuclear Security Administration (NNSA) stewardship and governance, and related cross-laboratory collaborations—have independently developed metadata practices to support discovery, access, reuse, repository deposit, and compliance.

96 KNOWLEDGE MANAGEMENT AND PRESERVATION↗

DOE OSTI2026

TRACE Input Modernization

This work presents a Tom’s Obvious Minimal Language (TOML)-based representation of input for the US Nuclear Regulatory Commission’s TRAC/RELAP Advanced Computational Engine (TRACE) thermal hydraulics code. Implemented using the Workbench Analysis Sequence Processor (WASP), the approach maps traditional TRACE input structures to a hierarchical format composed of named parameters, typed values, and native data collections. The resulting representation preserves TRACE’s existing modeling capabilities while providing a modern, structured interface for model development and management. WASP further extends TOML through a file import directive that supports modular model composition and reusable input organization. In addition, WASP provides extended array data entry convenience with various data repeat and interpolation capabilities. Examples of the new TOML syntax are provided for major TRACE input categories, including hydraulic components, heat structures, control systems, and trip logic. The TOML representation establishes a foundation for improved validation, tooling, automation, and model maintainability while remaining compatible with existing TRACE workflows. To facilitate migration to the TOML-based input format, the TRACE executable now supports conversion of native TRACE input into an intermediate JSON representation. A Python utility subsequently transforms the JSON data into an equivalent TOML model. Lastly, the TRACE executable now supports execution using TOML-formatted input.

Lefebvre, Robert A. [Oak Ridge National Laboratory↗

DOE OSTI2014

In Situ TEM Concurrent and Successive Au Self-Ion Irradiation and He Implantation

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nuclear (including radiation effects), defects, me↗

DOE OSTI2025

Effect of Surface Roughness on Dynamic Stall in Pitching Motion

Dynamic stall plays a critical role in determining the performance and stability of a wide range of fluid-dynamics systems in various engineering applications. This unsteady aerodynamic phenomenon is particularly significant for maneuvering aircraft wings, jet aircraft subjected to gust encounters, helicopter rotor blades, and wind turbine blades [1–3]. The prediction of the dynamic stall vortex (DSV) is challenging due to factors such as unsteady aerodynamics, three-dimensional (3-D) effects, turbulence and flow separation, incoming gust, and surface impact effects [4–6]. Hence, advanced computational techniques and modeling approaches in computational fluid dynamics (CFD) would be required to enhance the accuracy and reliability of DSV predictions in dynamic stall scenarios. In the past, Batther and Lee [7] employed delayed detached eddy simulations (DDES) to understand the flow physics associated with the onset of dynamic stall. Their approach demonstrated that DDES achieves results comparable to those obtained from large-eddy simulations at a reduced computational cost. In another study, Khalifa et al. [8] examined the 3-D aspects of dynamic stall on a NACA 0012 airfoil using DES solvers. In conclusion, the findings underlined the superiority of 3-D simulations over two-dimensional approaches, particularly in predicting the lift coefficient values and capturing dynamic stall stages more precisely.

97 MATHEMATICS AND COMPUTING↗

DOE OSTI2024

Experimental and Numerical Characterization of High Temperature Deformation Behavior of 347H Stainless Steel

This study investigates how temperature affects the plasticity and thermal creep behavior of 347H stainless steel under uniaxial tension. The research combined experimental testing with advanced computational modeling. Two types of experiments were conducted: uniaxial tensile tests at temperatures from 100°C to 750°C using strain rates of ~10⁻⁴ s⁻¹, and creep tests at temperatures between 600°C and 750°C under various stress levels. These experimental results were used to develop and validate a new integrated mechanistic model that can predict material behavior under any loading condition while accounting for both stress and temperature effects. The model was implemented using a polycrystalline microstructure simulation framework based on elasto-viscoplastic Fast Fourier Transform (EVPFFT). It incorporates three key deformation mechanisms: thermally activated dislocation glide, dislocation climb, and vacancy diffusional creep. The model accounts for internal stress distribution within single crystals and considers how precipitates and solute atoms (both interstitial and substitutional) affect dislocation movement. After validation against experimental data, the model was used to generate Ashby-Weertman deformation mechanism maps for 347H steel, providing new insights into how microstructure influences the activation of different creep mechanisms.

Joy, Jobin K.↗

DOE OSTI2012

Probing Complex Free-Radical Reaction Pathways of Fuel Model Compounds

Fossil (e.g. coal) and renewable (e.g. woody biomass) organic energy resources have received considerable attention as possible sources of liquid transportation fuels and commodity chemicals. Knowledge of the reactivity of these complex materials has been advanced through fundamental studies of organic compounds that model constituent substructures. In particular, an improved understanding of thermochemical reaction pathways involving free-radical intermediates has arisen from detailed experimental kinetic studies and, more recently, advanced computational investigations. In this presentation, we will discuss our recent investigations of the fundamental pyrolysis pathways of model compounds that represent key substructures in the lignin component of woody biomass with a focus on molecules representative of the dominant beta-O-4 aryl ether linkages. Additional mechanistic insights gleaned from DFT calculations on the kinetics of key elementary reaction steps will also be presented, as well as a few thoughts on the significant contributions of Jim Franz to this area of free radical chemistry.

01 COAL, LIGNITE, AND PEAT↗

DOE OSTI2012

Accelerating Satellite Image Based Large-Scale Settlement Detection with GPU

Computer vision algorithms for image analysis are often computationally demanding. Application of such algorithms on large image databases\---- such as the high-resolution satellite imagery covering the entire land surface, can easily saturate the computational capabilities of conventional CPUs. There is a great demand for vision algorithms running on high performance computing (HPC) architecture capable of processing petascale image data. We exploit the parallel processing capability of GPUs to present a GPU-friendly algorithm for robust and efficient detection of settlements from large-scale high-resolution satellite imagery. Feature descriptor generation is an expensive, but a key step in automated scene analysis. To address this challenge, we present GPU implementations for three different feature descriptors\-- multiscale Historgram of Oriented Gradients (HOG), Gray Level Co-Occurrence Matrix (GLCM) Contrast and local pixel intensity statistics. We perform extensive experimental evaluations of our implementation using diverse and large image datasets. Our GPU implementation of the feature descriptor algorithms results in speedups of 220 times compared to the CPU version. We present an highly efficient settlement detection system running on a multiGPU architecture capable of extracting human settlement regions from a city-scale sub-meter spatial resolution aerial imagery spanning roughly 1200 sq. kilometers in just 56 seconds with detection accuracy close to 90\%. This remarkable speedup gained by our vision algorithm maintaining high detection accuracy clearly demonstrates that such computational advancements clearly hold the solution for petascale image analysis challenges.

Patlolla, Dilip Reddy↗

DOE OSTI2014

Rolling Element Bearing Stiffness Matrix Determination (Presentation)

Current theoretical bearing models differ in their stiffness estimates because of different model assumptions. In this study, a finite element/contact mechanics model is developed for rolling element bearings with the focus of obtaining accurate bearing stiffness for a wide range of bearing types and parameters. A combined surface integral and finite element method is used to solve for the contact mechanics between the rolling elements and races. This model captures the time-dependent characteristics of the bearing contact due to the orbital motion of the rolling elements. A numerical method is developed to determine the full bearing stiffness matrix corresponding to two radial, one axial, and two angular coordinates; the rotation about the shaft axis is free by design. This proposed stiffness determination method is validated against experiments in the literature and compared to existing analytical models and widely used advanced computational methods. The fully-populated stiffness matrix demonstrates the coupling between bearing radial, axial, and tilting bearing deflections.

17 WIND ENERGY↗

DOE OSTI2013

Recovery Act. Development and Validation of an Advanced Stimulation Prediction Model for Enhanced Geothermal Systems

This research project aims to develop and validate an advanced computer model that can be used in the planning and design of stimulation techniques to create engineered reservoirs for Enhanced Geothermal Systems. The specific objectives of the proposal are to; Develop a true three-dimensional hydro-thermal fracturing simulator that is particularly suited for EGS reservoir creation; Perform laboratory scale model tests of hydraulic fracturing and proppant flow/transport using a polyaxial loading device, and use the laboratory results to test and validate the 3D simulator; Perform discrete element/particulate modeling of proppant transport in hydraulic fractures, and use the results to improve understand of proppant flow and transport; Test and validate the 3D hydro-thermal fracturing simulator against case histories of EGS energy production; and Develop a plan to commercialize the 3D fracturing and proppant flow/transport simulator. The project is expected to yield several specific results and benefits. Major technical products from the proposal include; A true-3D hydro-thermal fracturing computer code that is particularly suited to EGS; Documented results of scale model tests on hydro-thermal fracturing and fracture propping in an analogue crystalline rock; Documented procedures and results of discrete element/particulate modeling of flow and transport of proppants for EGS applications; and Database of monitoring data, with focus of Acoustic Emissions (AE) from lab scale modeling and field case histories of EGS reservoir creation.

15 GEOTHERMAL ENERGY↗

DOE OSTI2011

How DARHT Works - the World's Most Powerful X-ray Machine

The Dual Axis Radiographic Hydrodynamic Test (DARHT) facility at Los Alamos National Laboratory is an essential scientific tool that supports Stockpile Stewardship at the Laboratory. The World's most powerful x-ray machine, it's used to take high-speed images of mock nuclear devices - data that is used to confirm and modify advanced computer codes in assuring the safety, security, and effectiveness of the U.S. nuclear deterrent.

43 PARTICLE ACCELERATORS↗

DOE OSTI2015

Using Advanced Modeling to Accelerate the Scale-Up of Carbon Capture Technologies

Carbon capture and storage (CCS) is one of many approaches that are critical for significantly reducing domestic and global CO2 emissions. The U.S. Department of Energy’s Clean Coal Technology Program Plan envisions 2nd generation CO2 capture technologies ready for demonstration-scale testing around 2020 with the goal of enabling commercial deployment by 2025 [1]. Third generation technologies have a similarly aggressive timeline. A major challenge is that the development and scale-up of new technologies in the energy sector historically takes up to 15 years to move from the laboratory to pre-deployment and another 20 to 30 years for widespread industrial scale deployment. In order to help meet the goals of the DOE carbon capture program, the Carbon Capture Simulation Initiative (CCSI) was launched in early 2011 to develop, demonstrate, and deploy advanced computational tools and validated multi-scale models to reduce the time required to develop and scale up new carbon capture technologies. The CCSI Toolset (1) enables promising concepts to be more quickly identified through rapid computational screening of processes and devices, (2) reduces the time to design and troubleshoot new devices and processes by using optimization techniques to focus development on the best overall process conditions and by using detailed device-scale models to better understand and improve the internal behavior of complex equipment, and (3) provides quantitative predictions of device and process performance during scale up based on rigorously validated smaller scale simulations that take into account model and parameter uncertainty[2]. This article focuses on essential elements related to the development and validation of multi-scale models in order to help minimize risk and maximize learning as new technologies progress from pilot to demonstration scale.

Miller, David↗

DOE OSTI2015

Advanced modeling to accelerate the scale up of carbon capture technologies

In order to help meet the goals of the DOE carbon capture program, the Carbon Capture Simulation Initiative (CCSI) was launched in early 2011 to develop, demonstrate, and deploy advanced computational tools and validated multi-scale models to reduce the time required to develop and scale-up new carbon capture technologies. This article focuses on essential elements related to the development and validation of multi-scale models in order to help minimize risk and maximize learning as new technologies progress from pilot to demonstration scale.

20 FOSSIL-FUELED POWER PLANTS↗

DOE OSTI2016

Recovery Act. Development and Validation of an Advanced Stimulation Prediction Model for Enhanced Geothermal System

The research project aims to develop and validate an advanced computer model that can be used in the planning and design of stimulation techniques to create engineered reservoirs for Enhanced Geothermal Systems. The specific objectives of the proposal are to: 1) Develop a true three-dimensional hydro-thermal fracturing simulator that is particularly suited for EGS reservoir creation. 2) Perform laboratory scale model tests of hydraulic fracturing and proppant flow/transport using a polyaxial loading device, and use the laboratory results to test and validate the 3D simulator. 3) Perform discrete element/particulate modeling of proppant transport in hydraulic fractures, and use the results to improve understand of proppant flow and transport. 4) Test and validate the 3D hydro-thermal fracturing simulator against case histories of EGS energy production. 5) Develop a plan to commercialize the 3D fracturing and proppant flow/transport simulator. The project is expected to yield several specific results and benefits. Major technical products from the proposal include: 1) A true-3D hydro-thermal fracturing computer code that is particularly suited to EGS, 2) Documented results of scale model tests on hydro-thermal fracturing and fracture propping in an analogue crystalline rock, 3) Documented procedures and results of discrete element/particulate modeling of flow and transport of proppants for EGS applications, and 4) Database of monitoring data, with focus of Acoustic Emissions (AE) from lab scale modeling and field case histories of EGS reservoir creation.

15 GEOTHERMAL ENERGY↗

DOE OSTI2015

Systems Engineering Building Advances Power Grid Research

Researchers and industry are now better equipped to tackle the nation’s most pressing energy challenges through PNNL’s new Systems Engineering Building – including challenges in grid modernization, buildings efficiency and renewable energy integration. This lab links real-time grid data, software platforms, specialized laboratories and advanced computing resources for the design and demonstration of new tools to modernize the grid and increase buildings energy efficiency.

29 ENERGY PLANNING, POLICY, AND ECONOMY↗

DOE OSTI2016

Argonne News Brief: Cancer’s Big Data Problem

Data is pouring into the hands of cancer researchers, thanks to improvements in imaging, models and understanding of genetics. But they’ll need a lot of help—and some powerful supercomputers—to translate this data into better, more personalized treatment for cancer patients. A new initiative called the Joint Design of Advanced Computing Solutions for Cancer, which taps four different national laboratories, is poised to help.

60 APPLIED LIFE SCIENCES↗

DOE OSTI2012

Beam Dynamics Simulations in Project X RFQ with CST Studio Suite

Typically the RFQs are designed using the Parmteq, DesRFQ and other similar specialized codes, which produces the files containing the field and geometrical parameters for every cell. The beam dynamic simulations with these analytical fields a re, of course, ideal realizations of the designed RFQs. The new advanced computing capabilities made it possible to simulate beam and even dark current in the realistic 3D electromagnetic fields in the RFQs that may reflect cavity tuning, presence of tune rs and couplers, RFQ segmentation etc. The paper describes the utilization of full 3D field distribution obtained with CST Studio Suite for beam dynamic simulations using both PIC solver of CST Particle Studio and the beam dynamic code TRACK.

43 PARTICLE ACCELERATORS↗