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DOE OSTI2021

Reactive Flows in Porous Media: Challenges in Theoretical and Numerical Methods

We review theoretical and computational research, primarily from the past 10 years, addressing the flow of reactive fluids in porous media. The focus is on systems where chemical reactions at the solid–fluid interface cause dissolution of the surrounding porous matrix, creating nonlinear feedback mechanisms that can often lead to greatly enhanced permeability. Here, we discuss insights into the evolution of geological forms that can be inferred from these feedback mechanisms, as well as some geotechnical applications such as enhanced oil recovery, hydraulic fracturing, and carbon sequestration. Until recently, most practical applications of reactive transport have been based on Darcy-scale modeling, where averaged equations for the flow and reactant transport are solved. We summarize the successes and limitations of volume averaging, which leads to Darcy-scale equations, as an introduction to pore-scale modeling. Pore-scale modeling is computationally intensive but offers new insights as well as tests of averaging theories and pore-network models. We include recent research devoted to validation of pore-scale simulations, particularly the use of visual observations from microfluidic experiments.

wormhole formation↗

DOE OSTI2024

Basic Energy Sciences Roundtable: Foundational Science to Accelerate Nuclear Energy Innovation

Energy security, availability, and reliability are among the greatest challenges facing the nation and the planet. An abundant potential source of energy resides in the fundamental atomic building blocks of the universe in the form of nuclear fission and fusion reactions. In fact, energy from nuclear fission currently provides the majority of the world’s zero-carbon electricity, and future fusion energy systems offer great promise; carbon-free nuclear energy technologies can be key to the world’s decarbonized energy future. Although contemporary fission systems use well-established technologies to supply safe and efficient baseload power, they could be more fuel efficient and less costly. Moving beyond massive light-water fission reactors to a variety of advanced nuclear systems—which will vary in size and operate in extremes of temperature, corrosivity, and other parameters—will place stringent conditions on materials and chemical systems. New demands will be placed on the coolants and solvents, the materials, and the monitoring tools used in these reactors. Fusion-based nuclear energy will require superior materials to withstand extremely high temperatures, plasma exposure, radiation damage, and implanted gases. The advantages associated with these new fission and fusion technologies will be realized only through continued advancements in the fundamental science underpinning our knowledge of the physics and chemistry of nuclear systems gained via improved experimental and computational methods. In July 2022, the U.S. Department of Energy’s Office of Basic Energy Sciences—in coordination with the Offices of Nuclear Energy, Fusion Energy Sciences, and Advanced Scientific Computing Research—held a virtual roundtable titled “Foundational Science to Accelerate Nuclear Energy Innovation” to discuss the scientific and technical barriers for advanced nuclear energy systems. Five priority research opportunities were identified to address these scientific and technical challenges and to accelerate progress toward the realization of next-generation fusion and fission energy systems. The foundational science gaps inhibiting the advancement of nuclear energy technologies are identified and tackled in five priority research opportunities. These opportunities pave the way to accelerate the development and ultimately the adoption of new nuclear energy systems. They include the fundamental aspects of ion-electron interactions; novel properties of next-generation coolants and solvents; interfacial dynamics, not only in solids, but in other aspects of nuclear reactors; novel operando and in situ monitoring and sensing; and artificial intelligence to accelerate condensed phases discovery. Building on the foundation established by previous Basic Energy Sciences workshops, these opportunities encompass recent advances in fundamental knowledge and focus on the experimental and computational methods needed to resolve major technical challenges for nuclear energy technologies. Through developing fundamental scientific insight as well as pushing the frontiers of modeling complex systems and probing the operation of materials and chemical systems in extreme environments, research motivated by the priorities identified here will further develop the promise, potential, and utilization of nuclear energy for a clean energy future.

22 GENERAL STUDIES OF NUCLEAR REACTORS↗

NASA NTRS1988

The applications of computers in biological research

Research in many fields could not be done without computers. There is often a great deal of technical data, even in the biological fields, that need to be analyzed. These data, unfortunately, previously absorbed much of every researcher's time. Now, due to the steady increase in computer technology, biological researchers are able to make incredible advances in their work without the added worries of tedious and difficult tasks such as the many mathematical calculations involved in today's research and health care.

Wei, Jennifer↗

NASA NTRS2024

Biomedical Research for Human Spaceflight

This invited presentation will offer an overview of the biomedical research – both from a biomedical sciences and engineering perspective – of human physiology and performance during spaceflight. Focused on the unique expertise within the Biomedical Sciences Branch, NASA Johnson Space Center, the talk will elucidate the critical role of biomedical laboratories in synergistic activities in clinical sciences, space physiology, applied research, technology development, and operational support for human space exploration. Together, the efforts within this branch play a crucial role in supporting astronauts' health, performance, and safety. The branch Scientists, Researchers, and Engineers conduct biomedical research in flight on board the International Space Station and on-earth space environment analogs. This dual approach allows for a nuanced understanding of the effects of micro- and planetary gravitation fields on human physiology and the assessment of potential clinical and biomedical interventions (countermeasures) to mitigate astronaut clinical and performance decrements. The talk aims to underscore the synergistic collaborative efforts of biomedical engineers, physiologists, clinicians, and computational researchers, emphasizing these experts' pivotal role in advancing human spaceflight's frontiers.

Biomedical Research↗

DOE OSTI2025

ComPort: Rigorous Testing Methods to Safeguard Software Porting (Final Technical Report)

This is a technical report from the lead institution – University of Utah, Kahlert School of Computing – funded under the Department of Energy, Office of Science, Office of Advanced Scientific Computing Research under award number DE-SC0022252. We summarize our work done over the three years of funding received. The relevant papers and software have already been uploaded at the DOE site.

97 MATHEMATICS AND COMPUTING↗

NASA NTRS1995

Combustion of two-component miscible droplets in reduced gravity

This research focuses on the combustion of binary miscible droplets initially in the mm size range. Experiments are performed using the NASA Lewis 2.2 sec drop tower in Cleveland, Ohio, where mixtures of alkanes and/or alcohols are studied. The fuel components are selected to have significantly different volatilities. Initial oxygen mole fractions from about 0.15-0.5 and initial pressures from 0.2-2 atm are employed. Different inerts are used (He, CO2, Ar, N2) to change burning rates and sooting behaviors. Objectives are to observe the following: (1) Transient droplet diameters (including three-staged combustion behaviors and microexplosion; (2) Transient flow behaviors (sudden flame contraction, luminosity, extinction); and (3) Behaviors of observable soot particles. theoretical and computational research in support of this program has also been undertaken. This research includes analytical studies to determine the effects of small but nonzero gravitational levels on droplet gasification, analytical studies of hydrodynamic stability of spherically-symmetrical droplet gasification (to address the question as to whether spherically-symmetrical droplet gasification may be destabilized from capillary, i.e., Marangoni effects), and computational modeling of effects of capillary stresses on droplet gasification.

Shaw, Benjamin D.↗

DOE OSTI2026

Flexible AI Models for Grid Resilience

The rapid growth in size and complexity of artificial intelligence (AI) and machine learning (ML) models has led to increased energy demands, posing a threat to the reliability of the existing power grid. This project addresses the challenge of highly intermittent and energy-intensive inference workloads by (1) developing fidelity-adaptive neural networks capable of dynamic response to grid conditions and (2) integrating these networks with power flow simulations to assess their impact on power grid reliability. We will explore both top-down and bottom-up approaches to create hierarchies of submodels that provide a controlled trade-off between power draw and prediction accuracy. The top-down method utilizes NN pruning to reduce a flagship model into progressively smaller, energy-efficient variants. The bottom-up approach employs geometrically principled weight setting strategies to construct depth-efficient models from the ground up. A real-time hardware-in-the-loop (HIL) platform will be developed to simulate a scaled AC power grid, integrating live AI workload power draw and enabling dynamic model switching in response to grid feedback. This work will provide a novel framework for evaluating the impact of flexible AI/ML workloads on grid performance and establish new methodologies for energy-aware computing in data centers. The outcomes will demonstrate that adaptive AI/ML can play a critical role in improving grid stability while advancing NREL's leadership in energy-efficient computing research.

24 POWER TRANSMISSION AND DISTRIBUTION↗

NASA NTRS2004

Improving the Flow

In early 1995, NASA s Glenn Research Center (then Lewis Research Center) formed an industry-government team with several jet engine companies to develop the National Combustion Code (NCC), which would help aerospace engineers solve complex aerodynamics and combustion problems in gas turbine, rocket, and hypersonic engines. The original development team consisted of Allison Engine Company (now Rolls-Royce Allison), CFD Research Corporation, GE Aircraft Engines, Pratt and Whitney, and NASA. After the baseline beta version was established in July 1998, the team focused its efforts on consolidation, streamlining, and integration, as well as enhancement, evaluation, validation, and application. These activities, mainly conducted at NASA Glenn, led to the completion of NCC version 1.0 in October 2000. NCC version 1.0 features high-fidelity representation of complex geometry, advanced models for two-phase turbulent combustion, and massively parallel computing. Researchers and engineers at Glenn have been using NCC to provide analysis and design support for various aerospace propulsion technology development projects. NASA transfers NCC technology to external customers using non- exclusive Space Act Agreements. Glenn researchers also communicate research and development results derived from NCC's further development through publications and special sessions at technical conferences.

Source record↗

NASA NTRS2014

The Parallel System for Integrating Impact Models and Sectors (pSIMS)

We present a framework for massively parallel climate impact simulations: the parallel System for Integrating Impact Models and Sectors (pSIMS). This framework comprises a) tools for ingesting and converting large amounts of data to a versatile datatype based on a common geospatial grid; b) tools for translating this datatype into custom formats for site-based models; c) a scalable parallel framework for performing large ensemble simulations, using any one of a number of different impacts models, on clusters, supercomputers, distributed grids, or clouds; d) tools and data standards for reformatting outputs to common datatypes for analysis and visualization; and e) methodologies for aggregating these datatypes to arbitrary spatial scales such as administrative and environmental demarcations. By automating many time-consuming and error-prone aspects of large-scale climate impacts studies, pSIMS accelerates computational research, encourages model intercomparison, and enhances reproducibility of simulation results. We present the pSIMS design and use example assessments to demonstrate its multi-model, multi-scale, and multi-sector versatility.

crop modeling↗

NASA NTRS2002

Microgravity: Molecular Dynamics Simulations at the NCCS Probe the Behavior of Liquids in Low Gravity

The life of the very small, whether in something as complicated as a human cell or as simple as a drop of water, is of fundamental scientific interest: By knowing how a tiny amount of material reacts to changes in its environment, scientists maybe able to answer questions about how a bulk of material would react to comparable changes. NASA is in the forefront of computational research into a broad range of basic scientific questions about fluid dynamics and the nature of liquid boundary instability. For example, one important issue for the space program is how drops of water and other materials will behave in the low-gravity environment of space and how the low gravity will affect the transport and containment of these materials. Accurate prediction of this behavior is among the aims of a set of molecular dynamics experiments carried out on the NCCSs Cray supercomputers. In conventional computational studies of materials, matter is treated as continuous - a macroscopic whole without regard to its molecular parts - and the behavior patterns of the matter in various physical environments are studied using well-established differential equations and mathematical parameters based on physical properties such as compressibility density, heat capacity, and vapor pressure of the bulk material.

Source record↗

NASA NTRS1976

An experimental and computational investigation of the flow field about a transonic airfoil in supercritical flow with turbulent boundary-layer separation

A combined experimental and computational research program is described for testing and guiding turbulence modeling within regions of separation induced by shock waves incident in turbulent boundary layers. Specifically, studies are made of the separated flow the rear portion of an 18%-thick circular-arc airfoil at zero angle of attack in high Reynolds number supercritical flow. The measurements include distributions of surface static pressure and local skin friction. The instruments employed include highfrequency response pressure cells and a large array of surface hot-wire skin-friction gages. Computations at the experimental flow conditions are made using time-dependent solutions of ensemble-averaged Navier-Stokes equations, plus additional equations for the turbulence modeling.

Rubesin, M. W.↗

NASA NTRS2012

Electronic Handbooks Simplify Process Management

Getting a multitude of people to work together to manage processes across many organizations for example, flight projects, research, technologies, or data centers and others is not an easy task. Just ask Dr. Barry E. Jacobs, a research computer scientist at Goddard Space Flight Center. He helped NASA develop a process management solution that provided documenting tools for process developers and participants to help them quickly learn, adapt, test, and teach their views. Some of these tools included editable files for subprocess descriptions, document descriptions, role guidelines, manager worksheets, and references. First utilized for NASA's Headquarters Directives Management process, the approach led to the invention of a concept called the Electronic Handbook (EHB). This EHB concept was successfully applied to NASA's Small Business Innovation Research (SBIR) and Small Business Technology Transfer (STTR) programs, among other NASA programs. Several Federal agencies showed interest in the concept, so Jacobs and his team visited these agencies to show them how their specific processes could be managed by the methodology, as well as to create mockup versions of the EHBs.

Source record↗

NASA NTRS1976

An experimental and computational investigation of the flow field about a transonic airfoil in supercritical flow with turbulent boundary-layer separation

A combined experimental and computational research program for testing and guiding turbulence modeling within regions of separation induced by shock waves incident on turbulent boundary layers is described. Specifically, studies are made of the separated flow over the rear portion of an 18%-thick circular-arc airfoil at zero angle of attack in high Reynolds number supercritical flow. The measurements include distributions of surface static pressure and local skin friction. The instruments employed include high-frequency response pressure cells and a large array of surface hot-wire skin-friction gages. Computations at the experimental flow conditions are made using time-dependent solutions of ensemble-averaged Navier-Stokes equations, plus additional equations for the turbulence modeling.

Rubesin, M. W.↗

DOE OSTI2022

Fusion Energy Sciences Network Requirements Review. Final Report, April - October 2021

The Energy Sciences Network (ESnet) is the high-performance network user facility for the US Department of Energy (DOE) Office of Science (SC) and delivers highly reliable data transport capabilities optimized for the requirements of data-intensive science. In essence, ESnet is the circulatory system that enables the DOE science mission by connecting all of its laboratories and facilities in the US and abroad. ESnet is funded and stewarded by the Advanced Scientific Computing Research (ASCR) program and managed and operated by the Scientific Networking Division at Lawrence Berkeley National Laboratory (LBNL). ESnet is widely regarded as a global leader in the research and education networking community. Throughout 2021, ESnet and the Office of Fusion Energy Sciences (FES) of the DOE SC organized an ESnet requirements review of FES-supported activities. Preparation for these events included identification of key stakeholders: program and facility management, research groups, and technology providers. Each stakeholder group was asked to prepare formal case study documents about their relationship to the FES program to build a complete understanding of the current, near-term, and long-term status, expectations, and processes that will support the science going forward.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗

NASA NTRS2014

Validation Ice Crystal Icing Engine Test in the Propulsion Systems Laboratory at NASA Glenn Research Center

The Propulsion Systems Laboratory (PSL) is an existing altitude simulation jet engine test facility located at NASA Glenn Research Center in Clevleand, OH. It was modified in 2012 with the integration of an ice crystal cloud generation system. This paper documents the inaugural ice crystal cloud test in PSLthe first ever full scale, high altitude ice crystal cloud turbofan engine test to be conducted in a ground based facility. The test article was a Lycoming ALF502-R5 high bypass turbofan engine, serial number LF01. The objectives of the test were to validate the PSL ice crystal cloud calibration and engine testing methodologies by demonstrating the capability to calibrate and duplicate known flight test events that occurred on the same LF01 engine and to generate engine data to support fundamental and computational research to investigate and better understand the physics of ice crystal icing in a turbofan engine environment while duplicating known revenue service events and conducting test points while varying facility and engine parameters. During PSL calibration testing it was discovered than heated probes installed through tunnel sidewalls experienced ice buildup aft of their location due to ice crystals impinging upon them, melting and running back. Filtered city water was used in the cloud generation nozzle system to provide ice crystal nucleation sites. This resulted in mineralization forming on flow path hardware that led to a chronic degradation of performance during the month long test. Lacking internal flow path cameras, the response of thermocouples along the flow path was interpreted as ice building up. Using this interpretation, a strong correlation between total water content (TWC) and a weaker correlation between median volumetric diameter (MVD) of the ice crystal cloud and the rate of ice buildup along the instrumented flow path was identified. For this test article the engine anti-ice system was required to be turned on before ice crystal icing would occur. The ice crystal icing event, an uncommanded reduction in thrust, was able to be turned on and off by manipulating cloud TWC. A flight test point where no ice crystal icing event occurred was also duplicated in PSL. Physics based computational tools were successfully used to predict tunnel settings to induce ice buildup along the low pressure compression system flow path for several test points at incrementally lower altitudes, demonstrating that development of ice crystal icing scaling laws is potentially feasible. Analysis of PSL test data showed that uncommanded reduction in thrust occurs during ice crystal cloud on operation prior to fan speed reduction. This supports previous findings that the reduction of thrust for this test article is due to ice buildup leading to a restricted airflow from either physical or aerodynamic blockage in the engine core flow path.

Ice Crystal Icing↗

NASA NTRS2014

Validation Ice Crystal Icing Engine Test in the Propulsion Systems Laboratory at NASA Glenn Research Center

The Propulsion Systems Laboratory (PSL) is an existing altitude simulation jet engine test facility located at NASA Glenn Research Center in Cleveland, OH. It was modified in 2012 with the integration of an ice crystal cloud generation system. This paper documents the inaugural ice crystal cloud test in PSL--the first ever full scale, high altitude ice crystal cloud turbofan engine test to be conducted in a ground based facility. The test article was a Lycoming ALF502-R5 high bypass turbofan engine, serial number LF01. The objectives of the test were to validate the PSL ice crystal cloud calibration and engine testing methodologies by demonstrating the capability to calibrate and duplicate known flight test events that occurred on the same LF01 engine and to generate engine data to support fundamental and computational research to investigate and better understand the physics of ice crystal icing in a turbofan engine environment while duplicating known revenue service events and conducting test points while varying facility and engine parameters. During PSL calibration testing it was discovered than heated probes installed through tunnel sidewalls experienced ice buildup aft of their location due to ice crystals impinging upon them, melting and running back. Filtered city water was used in the cloud generation nozzle system to provide ice crystal nucleation sites. This resulted in mineralization forming on flow path hardware that led to a chronic degradation of performance during the month long test. Lacking internal flow path cameras, the response of thermocouples along the flow path was interpreted as ice building up. Using this interpretation, a strong correlation between total water content (TWC) and a weaker correlation between median volumetric diameter (MVD) of the ice crystal cloud and the rate of ice buildup along the instrumented flow path was identified. For this test article the engine anti-ice system was required to be turned on before ice crystal icing would occur. The ice crystal icing event, an uncommanded reduction in thrust, was able to be turned on and off by manipulating cloud TWC. A flight test point where no ice crystal icing event occurred was also duplicated in PSL. Physics based computational tools were successfully used to predict tunnel settings to induce ice buildup along the low pressure compression system flow path for several test points at incrementally lower altitudes, demonstrating that development of ice crystal icing scaling laws is potentially feasible. Analysis of PSL test data showed that uncommanded reduction in thrust occurs during ice crystal cloud on operation prior to fan speed reduction. This supports previous findings that the reduction of thrust for this test article is due to ice buildup leading to a restricted airflow from either physical or aerodynamic blockage in the engine core flow path.

Turbofan Engine↗

DOE OSTI2024

Automated Calibration of Parallel and Distributed Computing Simulators: A Case Study

Many parallel and distributed computing research results are obtained in simulation, using simulators that mimic real-world executions on some target system. Each such simulator is configured by picking values for parameters that define the behavior of the underlying simulation models it implements. The main concern for a simulator is accuracy: simulated behaviors should be as close as possible to those observed in the real-world target system. This requires that values for each of the simulator's parameters be carefully picked, or “calibrated,” based on ground-truth real-world executions. Examining the current state of the art shows that simulator calibration, at least in the field of parallel and distributed computing, is often undocumented (and thus perhaps often not performed) and, when documented, is described as a labor-intensive, manual process. In this work we evaluate the benefit of automating simulation calibration using simple algorithms. Specifically, we use a real-world case study from the field of High Energy Physics and compare automated calibration to calibration performed by a domain scientist. Our main finding is that automated calibration is on par with or significantly outperforms the calibration performed by the domain scientist. Furthermore, automated calibration makes it straightforward to operate desirable tradeoffs between simulation accuracy and simulation speed.

Mc donald, Jesse↗

DOE OSTI2026

Software Tools Ecosystem Project (STEP): CY2025 Annual Report

This document provides a technical project report for the Software Tools Ecosystem Project (STEP) during calendar year 2025. The mission of STEP is to enable critical software tools to proactively adapt to emerging platform technologies (such as new accelerators, storage devices, network technologies, and smart devices) and emerging application use cases (such as advanced machine learning and workflow frameworks) so that they continue to meet the needs of scientific computing and provide a strong foundation for future Advanced Scientific Computing Research activities.

97 MATHEMATICS AND COMPUTING↗