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Search indexed NASA NTRS and DOE OSTI research on propulsion, heat transfer, battery materials and energy systems. Follow report and document links to the original sources.

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All sourcesNASA NTRSDOE OSTI
DOE OSTI2021

Geothermal Deep Direct-Use for Low-Carbon Heating: A Case Study at Cornell University

Cornell University is developing a geothermal deep direct-use system to provide reliable, low carbon, and cost-competitive heating for its main campus in Ithaca, New York. This geothermal system, also referred to as Earth Source Heat, would provide the majority of the campus heating load and represents a key pillar for the university to become carbon neutral by 2035. Over the last 10 years, numerous desktop, seismic, and geophysical studies have been undertaken at Cornell to characterize the local subsurface, predict long-term reservoir performance, design the integration into the existing district heating network, and estimate capital and levelized costs. Recently, the university received funding for drilling an observatory well to obtain in-situ subsurface data (e.g., reservoir temperatures, pressures, fluid chemistry, stress field), significantly lowering subsurface uncertainty and de-risking the project. Drilling of the test well is planned for fall 2021. This paper provides an overview and status of the project, including a summary of past studies and a description of the proposed well and planned testing activities.

Cornell University↗
NASA NTRS1998

A Synthesis of Fluid Dynamics and Quantum Chemistry for the Design of Nanoelectronics

In 1959, during a famous lecture entitled "There's Plenty of Room at the Bottom", Richard Feynman focused on the startling technical possibilities that would exist at the limit of miniaturization, that being atomically precise devices with dimensions in the nanometer range. A nanometer is both a convenient unit of length for medium to large sized molecules, and the root of the name of the new interdisciplinary field of "nanotechnology". Essentially, "nanoelectronics" denotes the goal of shrinking electronic devices, such as diodes and transistors, as well as integrated circuits of such devices that can perform logical operations, down to dimensions in the range of 100 nanometers. The thirty-year hiatus in the development of nanotechnology can figuratively be seen as a period of waiting for the bottom-up and atomically precise construction skills of synthetic chemistry to meet the top-down reductionist aspirations of device physics. The sub-nanometer domain of nineteenth-century classical chemistry has steadily grown, and state-of-the-art supramolecular chemistry can achieve atomic precision in non-repeating molecular assemblies of the size desired for nanotechnology. For nanoelectronics in particular, a basic understanding of the electron transport properties of molecules must also be developed. Quantum chemistry provides powerful computational methods that can accurately predict the properties of small to medium sized molecules on a desktop workstation, and those of large molecules if one has access to a supercomputer. Of the many properties of a molecule that quantum chemistry routinely predicts, the ability to carry a current is one that had not even been considered until recently. "Currently", there is a controversy over just how to define this key property. Reminiscent of the situation in high-Tc superconductivity, much of the difficulty arises from the different models that are used to simplify the complex electronic structure of real materials. A model-independent approach has been proposed, that sacrifices the plentiful molecular orbitals and Bloch functions of conventional approaches, for a single three-dimensional observable quantity, the electron momentum density Pi(sub rho). This quantity is simply the probability of any electron having momentum rho, multiplied by the total number of electrons in the system (the position of the electron is uncertain). We have explored the utility of this new approach in providing a fundamental understanding of the electron transport properties of molecules that have provi been nominated as candidates for components in the design of nanoelectronics; phenylene-ethynylene oligomers. Some of the molecular systems that have been studied are sketched below.

MacDougall, Preston J.↗
NASA NTRS1990

Analytical and experimental investigations of the oblique detonation wave engine concept

Wave combustors, which include the oblique detonation wave engine (ODWE), are attractive propulsion concepts for hypersonic flight. These engines utilize oblique shock or detonation waves to rapidly mix, ignite, and combust the air-fuel mixture in thin zones in the combustion chamber. Benefits of these combustion systems include shorter and lighter engines which require less cooling and can provide thrust at higher Mach numbers than conventional scramjets. The wave combustor's ability to operate at lower combustor inlet pressures may allow the vehicle to operate at lower dynamic pressures which could lessen the heating loads on the airframe. The research program at NASA-Ames includes analytical studies of the ODWE combustor using Computational Fluid Dynamics (CFD) codes which fully couple finite rate chemistry with fluid dynamics. In addition, experimental proof-of-concept studies are being performed in an arc heated hypersonic wind tunnel. Several fuel injection design were studied analytically and experimentally. In-stream strut fuel injectors were chosen to provide good mixing with minimal stagnation pressure losses. Measurements of flow field properties behind the oblique wave are compared to analytical predictions.

Menees, Gene P.↗
DOE OSTI2025

Utah FORGE: EGS Reservoir Produced Fluids Geochemistry 2022-2024

This dataset contains geochemical analyses of produced fluids from the Utah FORGE site, specifically from wells 16A(78)-32, 16B(78)-32, and 58-32, collected during various stimulation, flowback, and circulation tests conducted between 2022 and 2024. The data contains element concentrations, pH, and dissolved gas compositions. Geochemical analyses for 2022 and 2023 were performed at the Brigham Young University geochemistry laboratory, while the 2024 results were obtained from Thermochem. Dry gas samples were collected using a mini-separator attached to the single-phase production line between the wellhead and separator, where fluid was flashed to atmospheric pressure. Gas concentrations were recalculated to a single phase reservoir liquid based on heat and mass balance expressions. Additional contextual information, including interpretations of geochemical trends and reservoir behavior, is available in the included report from Simmons et al. (2025), which was presented at the Stanford Geothermal Workshop in February 2025.

15 GEOTHERMAL ENERGY↗
DOE OSTI2022

Assessment of Molten Eutectic LiF-NaF-KF Density through Experimental Determination and Semiempirical Modeling

Molten salts have favorable material properties for use in high-temperature energy systems, including thermal energy storage systems, concentrating solar power plants, nuclear reactors, and various industrial manufacturing processes. Knowledge of chemical and thermophysical property data is essential for the design and optimization of these systems, yet data are often limited or uncertain for many candidate salts due to the difficulty of thermophysical property measurements at relevant temperatures (e.g., 500–900 °C). Here, the density of molten LiF-NaF-KF eutectic is reassessed through review of previous experimental data, new density measurements from 470 to 800 °C, and semiempirical modeling. Additionally, the density was measured using the displacement technique. Compositional and temperature-dependent density estimates were calculated with a multidimensional Redlich–Kister model. The results of the new experimental measurements agree within 2% of the modeled density of molten eutectic LiF-NaF-KF. The Redlich–Kister model’s prediction shows a near-ideal density behavior for the LiF-NaF-KF system and is promising for the estimation of off-eutectic LiF-NaK-KF densities. Finally, through review of the existing literature and comparison to new measurements, recommendations are made for the density of LiF-NaF-KF.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2022

Computing Thermodynamic Properties of Fluids Augmented by Nanoconfinement: Application to Pressurized Methane

Nanoconfined fluids exhibit remarkably different thermodynamic behavior compared to the bulk phase. These confinement effects render predictions of thermodynamic quantities of nanoconfined fluids challenging. In particular, confinement creates a spatially varying density profile near the wall that is primarily responsible for adsorption and capillary condensation behavior. Significant fluctuations in thermodynamic quantities, inherent in such nanoscale systems, coupled to strong fluid–wall interactions give rise to this near-wall density profile. Empirical models have been proposed to explain and model these effects, yet no first-principles based formulation has been developed. We present a statistical mechanics framework that embeds such a coupling to describe the effect of the fluid–wall interaction in amplifying the near-wall density behavior for compressible gases at elevated pressures such as pressurized methane in confinement. We show that the proposed theory predicts accurately the adsorbed layer thickness as obtained with small-angle neutron scattering measurements. Furthermore, the predictions of density under confinement from the proposed theory are shown to be in excellent agreement with available experimental and atomistic simulations data for a range of temperatures for nanoconfined methane. While the framework is presented for evaluating the near-wall density, owing to its rigorous foundation in statistical mechanics, the proposed theory can also be generalized for predicting phase-transition and nonequilibrium transport of nanoconfined fluids.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
NASA NTRS1999

The Effects of Buoyancy and Dilution on the Structure and Lift-off of Coflow Laminar Diffusion Flames

The ability to predict the coupled effects of complex transport phenomena with detailed chemical kinetics in diffusion flames is critical in the modeling of turbulent reacting flows and in understanding the processes by which soot formation and radiative transfer take place. In addition, an understanding of the factors that affect flame extinction in diffusion flames is critical in the suppression of fires and in improving engine efficiency. The goal of our characterizations of coflow laminar diffusion flames is to bring to microgravity the multidimensional diagnostic tools available in normal gravity, and in so doing provide a broader understanding of the successes and limitations of current combustion models. This will lead to a more detailed understanding of the interaction of convection, diffusion and chemistry in both buoyant and nonbuoyant environments. As a sensitive marker of changes in the flame shape, the number densities of excited-state CH (A(exp 2)delta, denoted CH*), and excited-state OH (A(exp 2)Sigma, denoted OH*) are measured in mu-g and normal gravity. Two-dimensional CH* and OH* number densities are deconvoluted from line-of-sight chemiluminescence measurements made on the NASA KC-135 reduced-gravity aircraft. Measured signal levels are calibrated, post-flight, with Rayleigh scattering. Although CH* and OH* kinetics are not well understood, the CH*, OH*, and ground-state CH distributions are spatially coincident in the flame anchoring region. Therefore, the ground-state CH distribution, which is easily computed, and the readily measured CH*/OH* distributions can be used to provide a consistent and convenient way of measuring lift-off height and flame shape in the diffusion flame under investigation. Given that the fuel composition affects flame chemistry and that buoyancy influences the velocity profile of the flow, we have the opportunity to computationally and experimentally study the roles of fluids and chemistry. In performing this microgravity study, improvements to the computational model have been made and new calculations performed for a range of gravity and flow conditions. Furthermore, modifications to the experimental approach were required as a consequence of the constraints imposed by existing microgravity facilities. Results from the computations and experiments are presented in the following sections.

Walsh, Kevin T.↗
NASA NTRS1987

Chemical reacting flows

Future aerospace propulsion concepts involve the combination of liquid or gaseous fuels in a highly turbulent internal air stream. Accurate predictive computer codes which can simulate the fluid mechanics, chemistry, and turbulence combustion interaction of these chemical reacting flows will be a new tool that is needed in the design of these future propulsion concepts. Experimental and code development research is being performed at Lewis to better understand chemical reacting flows with the long term goal of establishing these reliable computer codes. The approach to understanding chemical reacting flows is to look at separate simple parts of this complex phenomena as well as to study the full turbulent reacting flow process. As a result research on the fluid mechanics associated with chemical reacting flows was initiated. The chemistry of fuel-air combustion is also being studied. Finally, the phenomena of turbulence-combustion interaction is being investigated. This presentation will highlight research, both experimental and analytical, in each of these three major areas.

Mularz, Edward J.↗
NASA NTRS1990

Chemical reacting flows

Future aerospace propulsion concepts involve the combustion of liquid or gaseous fuels in a highly turbulent internal airstream. Accurate predictive computer codes which can simulate the fluid mechanics, chemistry, and turbulence-combustion interaction of these chemical reacting flows will be a new tool that is needed in the design of these future propulsion concepts. Experimental and code development research is being performed at LeRC to better understand chemical reacting flows with the long-term goal of establishing these reliable computer codes. Our approach to understand chemical reacting flows is to look at separate, more simple parts of this complex phenomenon as well as to study the full turbulent reacting flow process. As a result, we are engaged in research on the fluid mechanics associated with chemical reacting flows. We are also studying the chemistry of fuel-air combustion. Finally, we are investigating the phenomenon of turbulence-combustion interaction. Research, both experimental and analytical, is highlighted in each of these three major areas.

Mularz, Edward J.↗
DOE OSTI2021

Application of NEAMS Codes to Capture MSR Phenomena

This report documents work completed in FY21 under the Nuclear Energy Advanced Modeling and Simulation (NEAMS) program’s Molten Salt Reactor (MSR) Application Drivers activity at Argonne. The common focus was on identifying the modeling and simulation functional requirements for designing, licensing, and operating MSRs and applying those capabilities already developed in NEAMS tools to example problems of interest. The four main parts of this report each focuses on a specific area of simulation physics as it relates to MSR phenomena: fuel evolution, chemistry, computational fluid dynamics (CFD), and systems analysis. In terms of fuel evolution, which includes depletion, decay, on-line separations, and transmutation, the current state of computational capabilities for modeling this behavior in liquid-fueled molten salt reactor is discussed. Some of the functional requirements to accomplish the various applications of MSR fuel depletion modeling are highlighted, followed by a summary of recent approaches and code development activities. The chemistry functional requirements were discussed in the context of several applications of high importance for MSRs, such as corrosion, salt chemistry, and species transport. Each of these types of chemistry modeling have considerable impact on various aspects of reactor applications, including informing on reactor designs, improving operational efficiencies, analyzing safety and reactivity concerns, and estimating the mechanistic source term of the reactor. A brief overview is also provided on code development activities ongoing under NEAMS relevant to chemistry modeling of MSRs. In terms of CFD applications, the state-of-the-art spectral element code, Nek5000 was used to model the fluid dynamics within a full core of the Molten Salt Fast Reactor (MSFR) concept designed as part of the Euratom EVOL project. This concept was selected as the challenge problem because of its similar features to several U.S. industry concepts. The goal was to model some of the fast MSR design challenges, including potential large internal re-circulations, the need of accurate tracking of delayed neutron precursors (DNP), and the lack of relevant thermal-hydraulics models/correlations, etc. Therefore, a series of CFD models were created for the MSFR core cavity using a k – τ model two-equation model for the turbulence. These first full core results demonstrated that any potential recirculation zones could be properly identified with the current NEAMS CFD capabilities. The development of these models will also set the stage for future testing of Nek5000’s functionalities to model other MSR thermal-fluid phenomena. Lastly, the validation of SAM against experimental data from the Molten Salt Reactor Experiment, which started in FY19, continues with the inclusion of modeling the reactivity insertion tests. This involved using SAM and its point kinetics model for flowing fuel salt to recreate the time dependent power changes and response after positive reactivity insertions at the 1, 5, and 8 MWt power levels. Through these exercises, several code modifications were suggested to the SAM development team and accommodated to enable closer agreement with solid technical and physical justifications. These include adding a moderator reactivity feedback coefficient as an available input and modifying the solution approach for the point kinetics model. Additional SAM development suggestions for flowing fuel MSRs include adding the capability to allow the moderator power change proportionally with the reactor power and enabling specification of the power and DNP distributions separately.

21 SPECIFIC NUCLEAR REACTORS AND ASSOCIATED PLANTS↗
DOE OSTI2022

Survey of Relevant Data from the MSRP to Guide Development of MSR Chemistry Modeling Benchmarks

The Multiphysics Applications technical area of the Nuclear Energy Advanced Modeling and Simulation (NEAMS) program is tasked with assessing, demonstrating, and applying NEAMS tools in solving multiphysics problems of nuclear reactors, such as liquid-fueled molten salt reactors (MSRs), which are the focus of this report. MSRs are actively being pursued as a potential candidate for power and heat generation by the nuclear industry. However, the inherent multiphysics nature of liquid-fueled MSRs, stemming from the strong interrelationship of neutronics, thermal fluids, and chemistry phenomena, provides unique challenges in modeling and simulation (mod/sim). Therefore, it will be important to develop mod/sim tools with varying types of multiphysics coupling that depend on the problem. The current work is focused on the initiation and development of MSR chemistry modeling benchmarks useful for validating current and potential future NEAMS tools. Development of such benchmarks include the following actions: 1) Summarize available chemistry data from the Oak Ridge National Laboratory (ORNL) MSR Program (MSRP) including operation of the Molten Salt Reactor Experiment (MSRE) and design studies for the Molten Salt Breeder Reactor (MSBR) concept; 2) Recommend simulation problems in MSR chemistry mod/sim based on (1); 3) Assess the current state of NEAMS tools that may support (2); 4) Demonstrate and validate the capabilities of the NEAMS tools in (3) while providing iterative feedback on future code development activities. The objective of this report is to initiate this effort by completing actions (1) and (2), which are discussed in Section 2. An overview of the relevant available MSRE experimental data is provided with examples of how this data may be useful in chemistry mod/sim problems, with the caveat that most of this data is over 50 years old, therefore some problem details as well as uncertainty estimates are often not provided. In Section 3, the current state of NEAMS tools is assessed for potential use in these mod/sim problems, with considerations for future code development activities, supporting action (3). Future work supporting this project under NEAMS may include a deeper dive into the specific phenomena discussed here including tasks such as the compilation of additional available data, updates in code development activities, and ultimately the demonstration and validation of these tools, supporting action (4).

22 GENERAL STUDIES OF NUCLEAR REACTORS↗
NASA NTRS2002

Thermal Protection System Evaluation Using Arc-jet Flows: Flight Simulation or Research Tool?

The arc-jet has been used to evaluate thermal protection systems (TPS) and materials for the past forty years. Systems that have been studied in this environmerd include ablators, active, and passive TPS concepts designed for vehicles entering planetary and Earth atmospheres. The question of whether arc-jet flow can simulate a flight environment or is it a research tool that provides an aero-thermodynamic heating environment to obtain critical material properties will be addressed. Stagnation point tests in arc-jets are commonly used to obtain material properties such as mass loss rates, thermal chemical stability data, optical properties, and surface catalytic efficiency. These properties are required in computational fluid dynamic codes to accurately predict the performance of a TPS during flight. Special facilities have been developed at NASA Ames Research Center to approximate the flow environment over the mid-fuselage and body flap regions of proposed space-planes type vehicles. This paper compares flow environments generated in flight over a vehicle with those created over an arc-jet test articles in terms of scale, chemistry, and fluid dynamic properties. Flight experiments are essential in order to validate the material properties obtained from arc-jet tests and used to predict flight performance of any TPS being considered for use on a vehicle entering the Earth atmosphere at hypersonic speed.

Stewart, David A.↗
DOE OSTI2020

Episodic hydrocarbon charge in tight Mississippian reservoirs of Central Oklahoma, USA: Insights from oil inclusion geochemistry

The unforeseen discovery of substantial hydrocarbons in ultra-tight Mississippian reservoirs in Oklahoma testifies to the complexity of the hydrocarbon charge across the flanks of the Nemaha Uplift. Based on crude oil and fluid-inclusion chemistry, the hydrocarbons at the western side of the Nemaha Uplift consist of highly-mature, thermally-cracked and less-mature uncracked hydrocarbons (0.50–1.4% calculated vitrinite reflectance, R c ). The oils are less mature on the eastern flank of the structure (0.5–0.7% R c ). Based on distributions of biomarkers and higher diamondoid (composed of three adamantane cages or more) distributions, the hydrocarbons entrapped within reservoir fluid-inclusions are sourced from the Woodford Shale and also from Mississippian carbonates. To our knowledge, this is the first work to describe oil correlations using diamondoids inside fluid inclusions. Petroleum compositions in the ultra-tight Mississippian reservoirs are highly variable, which highlights the need for a thorough assessment of mechanisms controlling charge. By integrating oil and fluid inclusion geochemistry and fluid-inclusion microthermometry with basin modeling, we show that the primary controls are: (1) proximity to the source-rock kitchen(s), (2) episodic charging from Permian through Cretaceous time, and (3) mixing.

58 GEOSCIENCES↗
NASA NTRS1999

Quantitative Interpretation of Optical Emission Sensors for Microgravity Experiments

Microgravity flight experiments uniquely test our knowledge and understanding of the coupling between chemistry and fluid mechanics. However, compared to ground based laboratory experiments the number of useful diagnostic tools suitable for microgravity environments is severely limited by the space, weight, power consumption, and operator complexity requirements. One of the available tools is the observation of optical emission, and total emission has already proven useful for observations of stable "flame balls" on the space shuttle. Wavelength resolved tomographic measurements of flame emission offer the promise of diagnostics to test our understanding of flame chemistry and structure. Individual emissions from electronically excited radicals, e.g., CH*, OH*, and C2*, can be identified in a methane/air flame. Spatially resolved measurements of the intensity of this resolved optical emission from a specific excited molecule enable chemically resolved flame structure studies. Wavelength resolved emission measurements to determine such structure in diffusion flames are being readied for flight experiments by a group at Yale headed by Profs. Smooke and Long. A quantitative relationship between emission intensity and flame properties, as expressed by a flame model, is needed for species specific optical emission measurements to fulfill its promise. The Yale group compared models and measurements of optical emission in laboratory tests at 1-g. Unfortunately, these experiments show disagreement between measurement and state-of-the-art flame models by over a factor of 50. Therefore, an improved chemical mechanism for optical emission from flames is needed to enable quantitative tests of microgravity flame models. The connection between excited state emission and flame chemistry is not yet adequate.

Jeffries, Jay B.↗
DOE OSTI2025

Evidence for metal sources, fluid-mixing processes, and S isotope recycling within the feeder zone of an Irish type Zn-Pb deposit

The origin and evolution of fluids in Irish-type Zn-Pb deposits remains debated, particularly regarding the mobility of metals such as Cu and Ni, sources of sulphur, and the role of fluid mixing and replacement. The Lisheen Zn-Pb deposit, Ireland, offers a well-defined natural laboratory to investigate these questions. While most studies have focused on the Waulsortian Limestone Formation, the primary sulphide host, less is known about mineralisation in underlying units, such as the Lisduff Oolite Member (LOM). The LOM displays enrichment in Cu and Ni and displays intense replacement textures compared to other hosts at Lisheen, making it an ideal target for studying metal mobility and sulphur recycling in carbonate-hosted systems. Through characterising and studying LOM-hosted sulphides, valuable insights into mineralisation processes, especially related to Cu-Ni metals, can be defined. This study integrates petrography, EMPA, and in situ sulphur isotope (δ 34 S) analysis to investigate sulphide paragenesis, mineral chemistry, and fluid evolution across LOM ore zones. Results reveal a multistage mineralising system involving extensive replacement of early pyrite (Py0, δ 34 S = −28.4 to −21.9 ‰) by sphalerite and galena, with zoned pyrite (Py1) enriched in As-Cu-Ni-Tl. The δ 34 S values and trace element trends indicate mixing between hydrothermal and bacteriogenic sulphur-rich fluids, with evidence for sulphur recycling during replacement. Pyrite textures and compositions capture this evolving fluid regime, with trace element enrichment linked to paragenetic stage. The steel ore region, adjacent to major fault intersections, records intense hydrothermal fluid interaction, hosting Ni- and As-rich phases such as nickeline, gersdorffite, and arsenopyrite. These findings highlight the importance of structural controls and fluid mixing in metal transport and deposition, positioning the LOM as a key stratigraphic unit for understanding ore-forming processes in Irish-type systems. These results have implications for targeting similar carbonate-hosted systems globally, especially where deeper or structurally complex ore zones remain underexplored.

58 - GEOSCIENCES↗