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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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At least 127 records · Page 7
All sourcesNASA NTRSDOE OSTI
DOE OSTI2022

The PFLOTRAN Reaction Sandbox

Abstract. As modern reactive transport simulators evolve to accommodate the demands of a user community, researchers need a platform for prototyping new biogeochemical processes, many of which are niche and specific to laboratory or field experiments. The PFLOTRAN Reaction Sandbox leverages modern, object-oriented Fortran in an attempt to provide such an environment within an existing reactive transport simulator. This work describes the PFLOTRAN Reaction Sandbox concept and implementation through several illustrative examples. Reaction Sandbox Biodegradation Hill customizes the existing microbially mediated biodegradation reaction formulation within PFLOTRAN to better match empirical data. Reaction Sandbox Simple provides an isolated environment for testing numerous preconfigured kinetic rate expressions and developing user intuition. Reaction Sandbox Example serves as a template for creating new sandboxes within PFLOTRAN.

58 GEOSCIENCES↗
DOE OSTI2024

Modifying the Reactivity of Single Pd Sites in a Trimetallic Sn‐Pd‐Ag Surface Alloy: Tuning CO Binding Strength

Abstract Improving control over active‐site reactivity is a grand challenge in catalysis. Single‐atom alloys (SAAs) consisting of a reactive component doped as single atoms into a more inert host metal feature localized and well‐defined active sites, but fine tuning their properties is challenging. Here, a framework is developed for tuning single‐atom site reactivity by alloying in an additional inert metal, which this work terms an alloy‐host SAA. Specifically, this work creates about 5% Pd single‐atom sites in a Pd 33 Ag 67 (111) single crystal surface, and then identifies Sn based on computational screening as a suitable third metal to introduce. Subsequent experimental studies show that introducing Sn indeed modifies the electronic structure and chemical reactivity (measured by CO desorption energies) of the Pd sites. The modifications to both the electronic structure and the CO adsorption energies are in close agreement with the calculations. These results indicate that the use of an alloy host environment to modify the reactivity of single‐atom sites can allow fine‐tuning of catalytic performance and boost resistance against strong‐binding adsorbates such as CO.

Mohrhusen, Lars↗
DOE OSTI2020

Self-Assembly of Silica Nanoparticles at Water–Hydrocarbon Interfaces: Insights from In Operando Small-Angle X-ray Scattering Measurements and Molecular Dynamics Simulations

To achieve tunable controls on the interactions of siliceous materials in subsurface environments bearing water and hydrocarbons, it is essential to determine the influence of hydrocarbon–water interfaces on the self-assembly of the silica particles. The hydrophilic silica particle have a tendency to aggregate on the water front of the interface. Self-assembly of silica nanoparticles proceeds via the migration of these nanoparticles to the water–hydrocarbon interface followed by aggregation at the interface. Fractal-like morphologies of assembled silica nanoparticles at water–hydrocarbon interfaces are observed. Rapid assembly of the hydrophilic silica nanoparticles at water–hydrocarbon interfaces corresponds to an overall reduction in the surface tension of water–toluene and water–heptane systems. These studies demonstrate the silica aggregation that is the precursor of silica polymerization, or nucleation and growth is influenced by the presence of hydrocarbons in subsurface geologic environments. These insights were derived from in operando ultrasmall and small-angle X-ray scattering (USAXS/SAXS) measurements, cryo-scanning electron microscopy (Cryo-SEM) imaging, and classical molecular dynamics simulations. As a result, these studies are intended to inform current and future efforts aimed at tuning silica reactivity in subsurface geologic environments to enhance permeability, the design and use of silica-based proppants to enhance fractures, and the development of effective strategies to control silica-based scaling behavior in subsurface reservoirs.

42 ENGINEERING↗
DOE OSTI2024

Anatase TiO 2 Surface Hydration: Infrared Vibrational Assignment and Facet-Specific Stability

Anatase TiO 2 nanoparticles support a subtle diversity of surface aqua and hydroxy coordination environments that are characteristic of distinct facets and defect sites. The disparate properties and stability of each molecularly or dissociatively absorbed water environment may provide unique reactivity for facet- and site-selective atomic layer deposition (ALD). Here we probe the temperature-dependent and facet-specific stretching frequency and stability of surface hydroxyls on faceted anatase TiO 2 nanoparticles via in situ diffuse reflectance infrared Fourier transform spectroscopy (DRIFTS). Well-defined truncated octahedra, disks, and rods fabricated through hydrothermal synthesis present dominant (101), (001), and (010) facets, respectively. The selective dehydration of discrete local coordination environments as a function of temperature provides a potential pathway to site-selective and facet-selective ALD on metal oxide nanomaterials.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
NASA NTRS2004

Sensor Web for Spatio-Temporal Monitoring of a Hydrological Environment

The Sensor Web is a macroinstrument concept that allows for the spatio-temporal understanding of an environment through coordinated efforts between multiple numbers and types of sensing platforms, including, in its most general form, both orbital and terrestrial and both fixed and mobile. Each of these platforms, or pods, communicates within its local neighborhood and thus distributes information to the instrument as a whole. The result of sharing and continual processing of this information among all the Sensor Web elements will result in an information flow and a global perception of and reactive capability to the environment. As illustrated, the Sensor Web concept also allows for the recursive notion of a web of webs with individual distributed instruments possibly playing the role of a single node point on a larger Sensor Web instrument. In particular, the fusion of inexpensive, yet sophisticated, commercial technology from both the computation and telecommunication revolutions has enabled the development of practical, fielded, and embedded in situ systems that have been the focus of the NASA/JPL Sensor Webs Project (http://sensorwebs.jpl.nasa.gov/). These Sensor Webs are complete systems consisting of not only the pod elements that wirelessly communicate among themselves, but also interfacing and archiving software that allows for easy use by the end-user. Previous successful deployments have included environments as diverse as coastal regions, Antarctica, and desert areas. The Sensor Web has broad implications for Earth and planetary science and will revolutionize the way experiments and missions are conceived and performed. As part of our current efforts to develop a macrointelligence within the system, we have deployed a Sensor Web at the Central Avra Valley Storage and Recovery Project (CAVSARP) facility located west of Tucson, AZ. This particular site was selected because it is ideal for studying spatio-temporal phenomena and for providing a test site for more sophisticated hydrological studies in the future.

Delin, K. A.↗
DOE OSTI2025

Thermo-mechanical deterioration and molecular degradation of 3D-printed methacrylate-based polymer in various chemical environments

The advancement of additive manufacturing (AM) has accelerated the development of stereolithographic (SLA) photo-curable resins, particularly methacrylate-based polymers, due to the ability to their high-resolution, robust mechanical properties, and suitability. However, their long-term performance in chemical environments remains poorly understood. This study investigates the extent and mechanisms of degradation on an SLA-printed methacrylate-based polymer subjected to various chemicals, including polar and non-polar solvents, as well as strongly acidic aqueous solutions over a 12-week accelerated aging period. A comprehensive analytical approach incorporating swelling kinetics, surface morphology, tensile and dynamic mechanical analysis (DMA), Fourier-transform infrared (FTIR) spectroscopy, and mass spectrometry (MS) was employed to characterize chemical absorption, structural integrity, and leached products. Results reveal that degradation severity is governed by both the polarity and reactivity of the chemical environment. Notably, exposure to 6 mol L -1 HNO₃ induced the most severe deterioration, with over threefold higher swelling compared to other media, and significant reductions in tensile strength, tensile modulus, and glass transition temperature (T g ). In contrast, specimens aged in non-polar solvents (xylene and dodecane) exhibited negligible chemical interaction and retained mechanical performance. FTIR and MS analyses identified acid-catalyzed hydrolysis of ester groups as prominent degradation pathways in acidic media, while diffusion-controlled plasticization prevailed in polar solvents. Furthermore, this study provides valuable insights into the chemical stability of SLA-printed polymers and develops predictive degradation profiles that are crucial for designing durable polymer systems for advanced industrial use.

36 MATERIALS SCIENCE↗
NASA NTRS2007

The Lunar Environment: Determining the Health Effects of Exposure to Moon Dusts

The Earth s moon presents a hostile environment in which to live and work. There is no atmosphere to protect its surface from the ravages of solar wind and micrometeorite impacts. As a result, the moon s surface is covered with a thin layer of fine, charged, reactive dust capable of entering habitats and vehicle compartments, where it can result in crewmember health problems. During the Apollo missions, lunar dusts were introduced into the crew vehicle, resulting in direct exposure and occasional reports of respiratory, dermal and ocular irritation. In order to study the toxicological effects of lunar dust, NASA formed the Lunar Airborne Dust Toxicity Advisory Group (LADTAG). This interdisciplinary group is comprised of leading experts in space toxicology, lunar geology, space medicine and biomedical research. LADTAG has demonstrated that lunar soil contains several types of reactive dusts, including an extremely fine respirable component. These dusts have highly reactive surfaces in the lunar environment; the grains contain surface coatings which are generated by vapor phases formed by hypervelocity impact of micrometeorites. This unique class of dusts has surface properties that are unlike any Earth based analog. These distinctive properties are why lunar dusts are of great toxicological interest. Understanding how these reactive components behave "biochemically" in a moisture-rich pulmonary environment will aid in determining how toxic these particles are to humans. The data obtained from toxicological examination of lunar dusts will determine the human risk criteria for lunar dust exposure and produce a lunar health standard. LADTAG s analysis of lunar dusts and lunar dust simulants will include detailed lunar particle characterizations, determining the properties of particle activation, reactivation of lunar dust, the process of dust passivation and discerning the pathology of lunar dust exposure via inhalation, intratracheal instillation, cell culture exposure, dermal exposure and ocular exposure. The resulting health standard will be time-based and will vary by the duration and type of exposure. It may also be necessary to set multiple standards for different types of lunar dust, as well as for dust in its activated form vs. aged & passivated dust. This standard, set to protect the health of our robust astronaut crews, will not only impact NASA medical operations, but engineering designs as well. The data from our multidisciplinary research are vital in developing remediation devices and environmental monitors. Ultimately, the engineering and safety groups will design and develop countermeasures for space vehicles, suits, rovers and habitats that will be sustained within the limits of the health standard.

Khan-Mayberry, Noreen↗
DOE OSTI2025

Unravelling the Stability Stressors of Atomically Dispersed Fe–N–C Oxygen Reduction Catalysts

Enhancing the catalytic stability of Fe–N–C catalysts for cathodic oxygen reduction in proton-exchange membrane fuel cells (PEMFCs) necessitates an in-depth understanding of their degradation mechanisms. Here, this study identifies key stressors affecting the stability of Fe–N–C catalysts, specifically acidic environment, oxygen (O 2 ), and reactive oxygen species (ROS). Through ex situ/operando experiments, we show that the oxidation of local carbon by acidic environment + O 2 + ROS, along with the demetalation of catalytic FeN x C y sites by O 2 or O 2 + ROS, is the primary factor responsible for the initial fast degradation of Fe–N–C catalysts. The demetalation of FeN x C y sites, influenced by O 2 , in particular by O 2 + ROS, leads to the subsequent gradual degradation of Fe–N–C. Notably, FeN 4 C 12 -type active sites are more susceptible to demetalation than FeN 4 C 10 -type sites in O 2 or O 2 + ROS. Our findings indicate that, besides constructing more stable FeN x C y sites, preventing local carbon oxidation and scavenging of ROS are all critical for maintaining the stability of Fe–N–C catalysts.

Xie, Xiaohong [Pacific Northwest National Laborato↗
DOE OSTI2022

A multiphysics model of the versatile test reactor based on the MOOSE framework

The traditional modeling approach for sodium fast reactor cores relies on separate physics models, where the fuel performance, thermal–hydraulics, and neutronics calculations required to predict the core physics characteristics for nominal conditions are decoupled by relying on user-imposed boundary conditions. Here, this paper aims at evaluating the impact of multiphysics simulations for predicting the core characteristics of the Versatile Test Reactor, which is being designed as a 300-MWt sodium-cooled fast reactor. The purpose of the Versatile Test Reactor is to accelerate the testing of advanced nuclear materials in the United States. The proposed multiphysics model relies on the Griffin reactor physics code, the SAM thermal–hydraulic system code, the BISON fuel performance code, as well as generic Multiphysics Object-Oriented Simulation Environment capabilities implemented in the open-source tensor mechanics module. For k eff calculations, the introduction of a tight coupling between the neutronics, thermo-mechanical and thermal–hydraulics models induces a change of around 543 pcm in the eigenvalue, compared to the traditional standalone neutronics calculation where approximate temperature profiles are used. The multiphysics model is then employed for quantifying the impact of the thermal conductivity uncertainties on some of the key figures of merit, such as the fuel centerline temperature, assembly powers, and keff for nominal core conditions. As anticipated, uncertainties on fuel thermal conductivity mostly impact the fuel centerline temperature, and to a lesser extend the k eff .

22 GENERAL STUDIES OF NUCLEAR REACTORS↗
DOE OSTI2024

Enhancing Resource Recovery through Electro-Assisted Regeneration of an Ammonia-Selective Cation Exchange Resin

Ammonia-selective adsorbents can manage reactive nitrogen in the environment and promote a circular nutrient economy. Weak acid cation exchangers loaded with zinc exhibit high ammonia selectivity but face two implementation barriers: the stability of the zinc–carboxylate bond in complex wastewaters and energy- and logistics-intensive adsorbent regeneration with acidic solutions. In this paper, we examined the stability of zinc–carboxylate bonds in varying solutions (pure ammonium solution, synthetic urine, and real urine) and during electro-assisted regeneration. For electrochemical regeneration, both electrolyte concentration and current density influenced the trade-off between ammonia regeneration and zinc elution. Using 10 mM K 2 SO 4 anolyte at a 0.08 mA/cm 2 current density, we achieved 4% zinc elution and 61% ammonia regeneration. In contrast, using 100 mM K 2 SO 4 at 4.96 mA/cm 2 improved the regeneration efficiency to 97% but eluted 60% of zinc. We found that electrolyte concentration was the key factor influencing the regeneration efficiency of the NH 3 -selective adsorbents. Due to prevalent zinc elution, we designed an in situ procedure for reforming the zinc–carboxylate bond and achieved similar adsorption densities between pre- and post-regenerated resins, thus enabling multiple cycle resin use. Ultimately, this study advances understanding of ammonia-selective resins that can facilitate high-purity, selective, and durable recovery of nutrients from waste streams.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
NASA NTRS1993

Boundary conditions for the paleoenvironment: Chemical and physical processes in the pre-solar nebula

In observations with the NRAO 12m telescope at Kitt Peak, Arizona, Irvine, a new interstellar radical, CH2N, has been detected. This identification is important for the study of hydrogenation processes in the interstellar medium. In particular, although the abundance of hydrogen is some four orders of magnitude higher than that of other reactive elements in this environment, many organic molecules in quiescent clouds are very unsaturated. This is a consequence of activation barriers which cannot be overcome at the temperatures of cold clouds, even when such reactions are energetically allowed. The hydrogenation series based on the cyanide radical (HnCN) has had four members previously detected in the interstellar medium: CN (n equals O), HCN (n equals l), CH2CN (n equals 3), and CH3NH2 (n equals 5). The recent determination of the rotational spectrum of the CH2N radical through microwave spectroscopy in Japan has made possible a search for this species. In addition to its potential importance for interstellar chemistry, the CH2N radical has been proposed as a reaction intermediate for HCN production in the atmosphere of Jupiter, and as a possible species in the expanding envelopes of oxygen--rich evolved stars. We detected CH2N in the cold cloud TMC--1 where the abundance seems to be some three orders of magnitude lower than that of HCN. A tentative detection was made in the Galactic Center molecular cloud Sgr B2. To our knowledge, there are no predicted abundances of CH2N from models of interstellar chemistry.

Irvine, William M.↗
NASA NTRS2012

Rugged, Portable, Real-Time Optical Gaseous Analyzer for Hydrogen Fluoride

Hydrogen fluoride (HF) is a primary evolved combustion product of fluorinated and perfluorinated hydrocarbons. HF is produced during combustion by the presence of impurities and hydrogen- containing polymers including polyimides. This effect is especially dangerous in closed occupied volumes like spacecraft and submarines. In these systems, combinations of perfluorinated hydrocarbons and polyimides are used for insulating wiring. HF is both highly toxic and short-lived in closed environments due to its reactivity. The high reactivity also makes HF sampling problematic. An infrared optical sensor can detect promptly evolving HF with minimal sampling requirements, while providing both high sensitivity and high specificity. A rugged optical path length enhancement architecture enables both high HF sensitivity and rapid environmental sampling with minimal gaseous contact with the low-reactivity sensor surfaces. The inert optical sample cell, combined with infrared semiconductor lasers, is joined with an analog and digital electronic control architecture that allows for ruggedness and compactness. The combination provides both portability and battery operation on a simple camcorder battery for up to eight hours. Optical detection of gaseous HF is confounded by the need for rapid sampling with minimal contact between the sensor and the environmental sample. A sensor is required that must simultaneously provide the required sub-parts-permillion detection limits, but with the high specificity and selectivity expected of optical absorption techniques. It should also be rugged and compact for compatibility with operation onboard spacecraft and submarines. A new optical cell has been developed for which environmental sampling is accomplished by simply traversing the few mm-thick cell walls into an open volume where the measurement is made. A small, low-power fan or vacuum pump may be used to push or pull the gaseous sample into the sample volume for a response time of a few seconds. The optical cell simultaneously provides for an enhanced optical interaction path length between the environmental sample and the infrared laser. Further, the optical cell itself is comprised of inert materials that render it immune to attack by HF. In some cases, the sensor may be configured so that the optoelectronic devices themselves are protected and isolated from HF by the optical cell. The optical sample cell is combined with custom-developed analog and digital control electronics that provide rugged, compact operation on a platform that can run on a camcorder battery. The sensor is inert with respect to acidic gases like HF, while providing the required sensitivity, selectivity, and response time. Certain types of combustion events evolve copious amounts of HF, very little of other gases typically associated with combustion (e.g., carbon monoxide), and very low levels of aerosols and particulates (which confound traditional smoke detectors). The new sensor platform could warn occupants early enough to take the necessary countermeasures.

Pilgrim, Jeffrey↗
NASA NTRS2012

The Search for Nonflammable Solvent Alternatives for Cleaning Aerospace Oxygen Systems

To obtain a high degree of cleanliness without risk of corrosion or hazardous reactivity, hydrochlorofluorocarbon (HCFC)-225 is used for cleaning and cleanliness verification of oxygen system components used on NASA fs bipropellant launch vehicles, associated test stands and support equipment. HCFC-225 is a Class II Ozone Depleting Substance (ODS ]II) that was introduced to replace chlorofluorocarbon (CFC)-113, a Class I ODS solvent that is now banned. To meet environmental regulations to eliminate the use of ozone depleting substances, a replacement solvent is required for HCFC ]225 that is effective at removing oils, greases, and particulate from large oxygen system components, is compatible with materials used in the construction of these systems, and is nonflammable and non ]reactive in enriched oxygen environments. A solvent replacement is also required for aviator fs breathing oxygen systems and other related equipment currently cleaned and verified with HCFC ]225 and stockpiled CFC -113. Requirements and challenges in the search for nonflammable replacement solvents are discussed.

Mitchell, Mark A.↗
NASA NTRS2018

Chapter 12: Materials for Liquid Propulsion Systems

Earth to orbit launch vehicles are propelled by rocket engines and motors, both liquid and solid. This chapter will discuss liquid engines. The heart of a launch vehicle is its engine. The remainder of the vehicle (with the notable exceptions of the payload and guidance system) is an aero structure to support the propellant tanks which provide the fuel and oxidizer to feed the engine or engines. The basic principle behind a rocket engine is straightforward. The engine is a means to convert potential thermochemical energy of one or more propellants into exhaust jet kinetic energy. Fuel and oxidizer are burned in a combustion chamber where they create hot gases under high pressure. These hot gases are allowed to expand through a nozzle. The molecules of hot gas are first constricted by the throat of the nozzle (de-Laval nozzle) which forces them to accelerate; then as the nozzle flares outwards, they expand and further accelerate. It is the mass of the combustion gases times their velocity, reacting against the walls of the combustion chamber and nozzle, which produce thrust according to Newton's third law: for every action there is an equal and opposite reaction. Solid rocket motors are cheaper to manufacture and offer good values for their cost. Liquid propellant engines offer higher performance, that is, they deliver greater thrust per unit weight of propellant burned. They also have a considerably higher thrust to weigh ratio. Since liquid rocket engines can be tested several times before flight, they have the capability to be more reliable, and their ability to shut down once started provides an extra margin of safety. Liquid propellant engines also can be designed with restart capability to provide orbital maneuvering capability. In some instances, liquid engines also can be designed to be reusable. On the solid side, hybrid solid motors also have been developed with the capability to stop and restart. Solid motors are covered in detail in chapter 11. Liquid rocket engine operational factors can be described in terms of extremes: temperatures ranging from that of liquid hydrogen (-423 F) to 6000 F hot gases; enormous thermal shock (7000 F/sec); large temperature differentials between contiguous components; reactive propellants; extreme acoustic environments; high rotational speeds for turbo machinery and extreme power densities. These factors place great demands on materials selection and each must be dealt with while maintaining an engine of the lightest possible weight. This chapter will describe the design considerations for the materials used in the various components of liquid rocket engines and provide examples of usage and experiences in each.

Halchak, John A.↗
DOE OSTI2020

Utilization of protein film electrochemistry to characterize the mechanisms imparting aerotolerance and bidirectionality in soluble, multimeric [NiFe]-hydrogenases (Final Report for Grant No. DE-SC0008074)

The overall goal of this project was to better understand how structural features control functional aspects of enzymes involved in catalysis in which a substrate is oxidized or reduced. Two types of model enzymes were explored: the soluble [NiFe]-hydrogenase from Pyrococcus furiousus and the thiosulfate reductase from Pyrobaculum aerophilum. Both are models for complex, multielectron transformations such as nitrogen and carbon dioxide reduction, and parts of important biogeochemical cycles. In this project, electrochemical methods were used to define the activities of these enzymes and targeted variants designed to modulate activity. We showed that the catalytic activity of the soluble hydrogenase from Pyrococcus furiosus can be modulated by removing large parts of the enzyme far from the active site. This surprising result suggests that interactions between functional centers far apart within the enzyme may be essential for controlling and tuning activity. We also showed that the catalytic activity of thiosulfate reductase from Pyrobaculum aerophilum can be modulated by changing the metal at the active site to be either molybdenum or tungsten. These results contribute to our understanding of how the protein environment can tune the reactivity of an embedded metal, catalytic center. The results were and are being published in peer-reviewed, scientific publications.

08 HYDROGEN↗
DOE OSTI2022

Thermite and intermetallic projectiles examined experimentally in air and inert gas environments

Intermetallic (aluminum and zirconium) and thermite (aluminum and molybdenum trioxide) projectiles were launched using a high velocity impact ignition testing system. The experiments were designed to simulate reactivity in high (argon) and low (air) altitude environments. The projectiles were launched into a chamber that included a steel target plate for projectile penetration before impacting a rear witness plate. The chamber was semi-sealed and instrumented for quasi-static pressure data. The results provide an understanding of energy release from the projectile materials and of the environmental influence on performance. The transient pressure traces provide insight into reaction kinetics. A bifurcation in transient pressure rise was an indication of a shift in reaction kinetics from the inherent reactive material to metal oxidation with the environment. The bifurcation was delayed by about 0.15 ms for the intermetallic relative to the thermite, evidence that the thermite reaction proceeded faster upon impact than the intermetallic. The two-step process (impact ignition of the reactive material followed by metal oxidation) was shown to produce higher energy conversion efficiencies than projectiles composed of pure fuel (i.e., aluminum) reported previously. Both reactive materials showed energy conversion efficiencies greater than 30% (for air) and 50% (for argon), and an explanation of underestimated efficiency and energy losses is provided. These results have implications for advancing formulations for ballistic applications. Structural reactive materials can be used to modify the effective reactivity of metal-containing formulations in varied atmospheric environments.

36 MATERIALS SCIENCE↗