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DOE OSTI2024

The seventh blind test of crystal structure prediction: structure ranking methods

A seventh blind test of crystal structure prediction has been organized by the Cambridge Crystallographic Data Centre. The results are presented in two parts, with this second part focusing on methods for ranking crystal structures in order of stability. The exercise involved standardized sets of structures seeded from a range of structure generation methods. Participants from 22 groups applied several periodic DFT-D methods, machine learned potentials, force fields derived from empirical data or quantum chemical calculations, and various combinations of the above. In addition, one non-energy-based scoring function was used. Results showed that periodic DFT-D methods overall agreed with experimental data within expected error margins, while one machine learned model, applying system-specific AIMnet potentials, agreed with experiment in many cases demonstrating promise as an efficient alternative to DFT-based methods. For target XXXII, a consensus was reached across periodic DFT methods, with consistently high predicted energies of experimental forms relative to the global minimum (above 4 kJ mol −1 at both low and ambient temperatures) suggesting a more stable polymorph is likely not yet observed. The calculation of free energies at ambient temperatures offered improvement of predictions only in some cases (for targets XXVII and XXXI). Several avenues for future research have been suggested, highlighting the need for greater efficiency considering the vast amounts of resources utilized in many cases.

Chemistry↗

NASA NTRS1979

Electrical Characterization of the RCA CDP1822SD Random Access Memory, Volume 1, Appendix a

Electrical characteristization tests were performed on 35 RCA CDP1822SD, 256-by-4-bit, CMOS, random access memories. The tests included three functional tests, AC and DC parametric tests, a series of schmoo plots, rise/fall time screening, and a data retention test. All tests were performed on an automated IC test system with temperatures controlled by a thermal airstream unit. All the functional tests, the data retention test, and the AC and DC parametric tests were performed at ambient temperatures of 25 C, -20 C, -55 C, 85 C, and 125 C. The schmoo plots were performed at ambient temperatures of 25 C, -55 C, and 125 C. The data retention test was performed at 25 C. Five devices failed one or more functional tests and four of these devices failed to meet the expected limits of a number of AC parametric tests. Some of the schmoo plots indicated a small degree of interaction between parameters.

Klute, A.↗

NASA NTRS2019

Frostwing Co-Operation in Aircraft Icing Research

e aerodynamic effects of Cold Soaked Fuel Frost have become increasingly significant as airworthiness authorities have been asked to allow it during aircraft take-off. The Federal Aviation Administration and the Finnish Transport Safety Agency signed a Research Agreement in aircraft icing research in 2015 and started a research co-operation in frost formation studies, computational fluid dynamics for ground de/anti-icing fluids, and de/anti-icing fluids aerodynamic characteristics. The main effort has been so far on the formation and aerodynamic effects of CSFF. To investigate the effects, a generic high-lift common research wind tunnel model and DLR-F15 airfoil, representing the wing of a modern jet aircraft, was built including a wing tank cooling system. Real frost was generated on the wing in a wind tunnel test section and the frost thickness was measured with an Elcometer gauge. Frost surface geometry was measured with laser scanning and photogrammetry. The aerodynamic effect of the frost was studied in a simulated aircraft take-off sequence, in which the speed was accelerated to a typical rotation speed and the wing model was then rotated to an angle of attack used at initial climb. Time histories of the lift coefficient were measured with a force balance. The experiments showed that depending on the ambient temperature the frost may evaporate/melt during the take-off sequence. Lift losses after rotation with CSFF contamination at ambient temperatures of 4˚ to 7˚C above freezing point were measured to be 4 to 5 % for roughness values, k/c, below 10(exp -3). For comparison, lift loss tests with typical anti-icing fluids were to roughly equal lift losses. This paper gives an overview of the performed activities.

Koivisto, Pekka↗

NASA NTRS1997

Organometallic Polymeric Conductors

For aerospace applications, the use of polymers can result in tremendous weight savings over metals. Suitable polymeric materials for some applications like EMI shielding, spacecraft grounding, and charge dissipation must combine high electrical conductivity with long-term environmental stability, good processability, and good mechanical properties. Recently, other investigators have reported hybrid films made from an electrically conductive polymer combined with insulating polymers. In all of these instances, the films were prepared by infiltrating an insulating polymer with a precursor for a conductive polymer (either polypyrrole or polythiophene), and oxidatively polymerizing the precursor in situ. The resulting composite films have good electrical conductivity, while overcoming the brittleness inherent in most conductive polymers. Many aerospace applications require a combination of properties. Thus, hybrid films made from polyimides or other engineering resins are of primary interest, but only if conductivities on the same order as those obtained with a polystyrene base could be obtained. Hence, a series of experiments was performed to optimize the conductivity of polyimide-based composite films. The polyimide base chosen for this study was Kapton. 3-MethylThiophene (3MT) was used for the conductive phase. Three processing variables were identified for producing these composite films, namely time, temperature, and oxidant concentration for the in situ oxidation. Statistically designed experiments were used to examine the effects of these variables and synergistic/interactive effects among variables on the electrical conductivity and mechanical strength of the films. Multiple linear regression analysis of the tensile data revealed that temperature and time have the greatest effect on maximum stress. The response surface of maximum stress vs. temperature and time (for oxidant concentration at 1.2 M) is shown. Conductivity of the composite films was measured for over 150 days in air at ambient temperature. The conductivity of the films dropped only half an order of magnitude in that time. Films aged under vacuum at ambient temperature diminished slightly in conductivity in the first day, but did not change thereafter. An experimental design approach will be applied to maximize the efficiency of the laboratory effort. The material properties (initial and long term) will also be monitored and assessed. The experimental results will add to the existing database for electrically conductive polymer materials. Attachments: 1) Synthesis Crystal Structure, and Polymerization of 1,2:5,6:9,10-Tribenzo-3,7,11,13-tetradehydro(14) annulene. 2) Reinvestigation of the Photocyclization of 1,4-Phenylene Bis(phenylmaleic anhydride): Preparation and Structure of (5)Helicene 5,6:9,10-Dianhydride. 3) Preparation and Structure Charecterization of a Platinum Catecholate Complex Containing Two 3-Ethynyltheophone Groups. and 4) Rigid-Rod Polymers Based on Noncoplanar 4,4'-Biphenyldiamines: A Review of Polymer Properties vs Configuration of Diamines.

Youngs, Wiley J.↗

NASA NTRS2013

Advanced Aerogel Technology

The JPL Aerogel Laboratory has made aerogels for NASA flight missions, e.g., Stardust, 2003 Mars Exploration Rovers and the 2011 Mars Science Laboratory, as well as NASA research projects for the past 14 years. During that time it has produced aerogels of a range of shapes, sizes, densities and compositions. Research is ongoing in the development of aerogels for future sample capture and return missions and for thermal insulation for both spacecraft and scientific instruments. For the past several years, the JPL Aerogel Laboratory has been developing, producing and testing a new composite material for use as the high temperature thermal insulation in the Advanced Sterling Radioisotope Generator (ASRG) being developed by Lockheed Martin and NASA. The composite is made up of a glass fiber felt, silica aerogel, Titania powder, and silica powder. The oxide powders are included to reduce irradiative heat transport at elevated temperatures. These materials have thermal conductivity values that are the same as the best commercially produced high temperature insulation materials, and yet are 40% lighter. By greatly reducing the amount of oxide powder in the composite, the density, and therefore for the value of the thermal conductivity, would be reduced. The JPL Aerogel Laboratory has experimented with using glass fiber felt, expanded glass fiber felt and loose fibers to add structural integrity to silica aerogels. However, this work has been directed toward high temperature applications. By conducting a brief investigation of the optimal combination of fiber reinforcement and aerogel density, a durable, extremely efficient thermal insulation material for ambient temperature applications would be produced. If a transparent thermal insulation is desired, then aerogel is an excellent candidate material. At typical ambient temperatures, silica aerogel prevents the transport of heat via convection and conduction due to its highly porous nature. To prevent irradiative thermal transport, silica aerogel can be used in conjunction with a transparent polymeric material that blocks infrared radiation. The transparency of silica aerogel is typically greater than 90% for visible wavelengths from 500 nm to 900 nm for a 5 mm long path length.

reduce irradiative heat transport↗

DOE OSTI2021

Abundance of spring‐ and winter‐active arthropods declines with warming

Abstract Because ectotherm activity and metabolism are sensitive to temperature, terrestrial arthropods may be especially responsive to ongoing climatic warming. Here, we quantified responses of arthropod abundance to two years of warming in an outdoor temperature manipulation experiment at Duke Forest, North Carolina, USA. Nine open‐top chambers were individually heated year‐round from 1.5° to 5.5°C above ambient temperature. From two years of monthly pitfall trapping, we collected and identified 4,468 arthropods representing 24 orders. We initially predicted that arthropods would experience the greatest negative effects of experimental warming during the summer months, when temperatures reach their yearly maximum and arthropods may be close to their maximum thermal tolerance limits. Instead, we found that the strongest negative effects on arthropod abundance occurred during the winter and spring, when ambient temperatures are relatively cooler, whereas the effects of experimental warming on abundance were not significant during the summer or fall. During the spring of 2012, the warmest spring on record for the southeastern USA, total arthropod abundance declined 20% per °C of experimental warming. Abundance declines were driven largely by flies (Diptera), which were the most abundant insect order, representing approximately a third of all arthropods collected. The most abundant arthropod family, Mycetophilidae (fungus gnats), declined 64% per °C of warming during the spring of 2012. Although previous research on climatic warming has focused on the impact of maximum yearly temperatures on organismal performance, our results are more consistent with the cool‐season sensitivity hypothesis, which posits that arthropods adapted for cooler conditions are likely to face the strongest negative effects of warming during the cooler seasons.

54 ENVIRONMENTAL SCIENCES↗

DOE OSTI2020

Frequency-domain hot-wire sensor and 3D model for thermal conductivity measurements of reactive and corrosive materials at high temperatures

High temperature solids and liquids are becoming increasingly important in next-generation energy and manufacturing systems that seek higher efficiencies and lower emissions. Accurate measurements of thermal conductivity at high temperatures are required for the modeling and design of these systems, but commonly employed time-domain measurements can have errors from convection, corrosion, and ambient temperature fluctuations. Here, we describe the development of a frequency-domain hot-wire technique capable of accurately measuring the thermal conductivity of solid and molten compounds from room temperature up to 800 °C. Therefore, by operating in the frequency-domain, we can lock into the harmonic thermal response of the material and reject the influence of ambient temperature fluctuations, and we can keep the probed volume below 1 µl to minimize convection. The design of the microfabricated hot-wire sensor, electrical systems, and insulating wire coating to protect against corrosion is covered in detail. Furthermore, we discuss the development of a full three-dimensional multilayer thermal model that accounts for both radial conduction into the sample and axial conduction along the wire and the effect of wire coatings. The 3D, multilayer model facilitates the measurement of small sample volumes important for material development. A sensitivity analysis and an error propagation calculation of the frequency-domain thermal model are performed to demonstrate what factors are most important for thermal conductivity measurements. Finally, we show thermal conductivity measurements including model data fitting on gas (argon), solid (sulfur), and molten substances over a range of temperatures.

47 OTHER INSTRUMENTATION↗

DOE OSTI2023

Best Practices for Body Temperature Measurement with Infrared Thermography: External Factors Affecting Accuracy

Infrared thermographs (IRTs) are commonly used during disease pandemics to screen individuals with elevated body temperature (EBT). To address the limited research on external factors affecting IRT accuracy, we conducted benchtop measurements and computer simulations with two IRTs, with or without an external temperature reference source (ETRS) for temperature compensation. The combination of an IRT and an ETRS forms a screening thermograph (ST). We investigated the effects of viewing angle (θ, 0–75°), ETRS set temperature (T ETRS , 30–40 °C), ambient temperature (T atm , 18–32 °C), relative humidity (RH, 15–80%), and working distance (d, 0.4–2.8 m). We discovered that STs exhibited higher accuracy compared to IRTs alone. Across the tested ranges of T atm and RH, both IRTs exhibited absolute measurement errors of less than 0.97 °C, while both STs maintained absolute measurement errors of less than 0.12 °C. The optimal T ETRS for EBT detection was 36–37 °C. When θ was below 30°, the two STs underestimated calibration source (CS) temperature (T CS ) of less than 0.05 °C. The computer simulations showed absolute temperature differences of up to 0.28 °C and 0.04 °C between estimated and theoretical temperatures for IRTs and STs, respectively, considering d of 0.2–3.0 m, T atm of 15–35 °C, and RH of 5–95%. The results highlight the importance of precise calibration and environmental control for reliable temperature readings and suggest proper ranges for these factors, aiming to enhance current standard documents and best practice guidelines. These insights enhance our understanding of IRT performance and their sensitivity to various factors, thereby facilitating the development of best practices for accurate EBT measurement.

47 OTHER INSTRUMENTATION↗

DOE OSTI2020

Dynamic Tensile Characterization of Thin-Sheet Brittle Metallic Materials

Refractory metals are favorable materials in applications where high strength and ductility are needed at elevated temperatures. In some cases, operating temperatures may be near the melting point of the material. However, as temperature drops, refractory metals typically undergo a significant mechanical response change - ductile-to-brittle transition. These materials may be subjected to high strain rate loading at an ambient temperature state, such as an impact or crash. Knowledge of the high rate material properties are essential for design as well as simulation of impact events. The high rate stress-strain behavior of brittle metallic materials at ambient temperature is rarely studied because of experimental challenges, particularly when failure is involved. Failure typically occurs within the non-gage section of the material, which invalidates any collected stress-strain information. Here, a method to determine a specimen geometry which will produce failures in the gage section is presented. Pure tungsten in thin-sheet form was used as a trial material to select a specimen geometry for high rate Kolsky tension bar experiments. A finite element simulation was conducted to derive a strain correction for more accurate results. The room temperature stress-strain behavior of pure tungsten at a strain rate of 24 s –1 is presented. The outcome of this experimental technique can be applied to other brittle materials for dynamic tensile characterization.

36 MATERIALS SCIENCE↗

NASA NTRS1974

Changes in the performance characteristics of a GaAs near infrared light emitting diode when exposed to various current and thermal stresses

The changes that occurred in the optical and electrical characteristics of a near infrared, GaAs light emitting diode, when operated under various levels and combinations of current and thermal stresses are discussed. A total of forty parts were operated for two thousand hours under eight different sets of dc current and ambient temperature conditions. Degradation in the radiant optical power of these devices was thirty-four percent when operated at their rated current and an ambient temperature of 298K (25 C). Derating the current and/or the thermal stress reduced the degradation of this parameter in approximately a linear manner. All degraded devices behaved similarly, exhibiting rapid nonlinear degradation followed by a gradual linear degradation and finally a period of stable operation. An attempt was made to correlate initial device condition to degradation during stress testing, but met with little success.

Thomas, E. F., Jr.↗

NASA NTRS1987

Preparation of B-trichloroborazine

The present invention relates to a method of preparing B-trichloroborazine. Generally, the method includes the combination of gaseous boron trichloride in an anhydrous aprotic organic solvent followed by addition of excess gaseous ammonia at ambient temperature or below. The reaction mixture is heated to about 100 to 140 C followed by cooling, removal of the solid ammonium chloride at ambient temperature, distillation of the solvent under vacuum if necessary at a temperature of up to about 112 C, and recovery of the B-trichloroborazine. Solvents include toluene, benzene, xylene, chlorinated hydrocarbons, chlorinated aromatic compounds, or mixtures thereof. Toluene is a preferred solvent. The process provides a convenient synthesis of a material which often decomposes on standing. B-trichloroborazine is useful in a number of chemical reactions, and particularly in the formation of high temperature inorganic polymers and polymer precursors.

Riccitiello, Salvatore R.↗

NASA NTRS1990

Phillips CO-oxidation catalyts for long-lived CO2 lasers: Activity and initial characterization studies

Four different catalysts have been developed specifically for use in sealed carbon dioxide lasers. The catalysts have been designed to be low dusting, stable to shock and vibration, have high activity at low temperatures and have long active lifetimes. Measured global CO oxidation rates range from 1.4 to 2.2 cc CO converted per minute per gram of catalyst at ambient temperature. The catalysts also retain substantial activity at temperatures as low as -35 C. The Phillips laser catalysts are prepared in a variety of different shapes to meet the different pressure drop and gas flow profiles present in the many different styles of lasers. Each catalyst has been tested in sealed TEA lasers and has been shown to substantially increase the sealed life of the laser. Activity measurements made on the precious metal catalysts which were prepared with and without activity promoters showed that the promoter materials increase catalyst CO oxidation activity at least an order of magnitude at ambient temperature. Initial studies using H2 and CO chemisorption, X ray diffraction (XRD) and X ray photoelectron spectroscopy (XPS) have shown that the activity promoters do not significantly affect the precious metal crystallite size or the electronic structure around the precious metal. In addition, the formation or lack of formation of solid solutions between the precious metal and promoters has also been shown not to affect the activity of the promoted catalyst.

Kolts, J. H.↗

DOE OSTI2025

Experimental study of a tri-functional propane hydronic heat pump

This study investigates the performance of a propane hydronic heat pump system for space cooling, heating, and water heating applications, focusing on various operational conditions, with a total refrigerant charge below 1200 g. Cooling performance was evaluated at different outdoor temperatures, compressor stages (capacity levels), and water flow rates. The results showed that the coefficient of performance (COP) for cooling was higher at lower outdoor temperatures, with peak values exceeding 5.0 under low-stage operation and lower water flow rate. The cooling capacity increased with higher flow rates and compressor stages, reaching 12 kW. Space heating performance, evaluated at ambient temperatures ranging from −8.3 °C to 16.7 °C, revealed a decrease in COP with lower temperatures. However, high-stage operation maintained higher heating capacities even at low temperatures. The system demonstrated high Heating Seasonal Performance Factors (HSPF), exceeding 10.0. For water heating, the COP decreased with lower ambient temperatures and higher supply water temperatures. The system efficiently heated an 189-L water tank, outperforming conventional water heaters, with process COPs exceeding 4.0 under cooling-season conditions. Despite some efficiency loss due to defrosting at low temperatures, the propane heat pump consistently delivered strong performance. Seasonal energy efficiency ratios (SEER) and seasonal heating COP values indicated significant overall efficiency. The study concludes that propane is a promising refrigerant for heat pump systems, with future research needed to future reduce total system charge and optimize system performance through advanced controls and heat exchanger designs.

Hu, Yifeng [ORNL] (ORCID:0000000242875185)↗

NASA NTRS1988

Core temperature is regulated, although at a lower temperature, in rats exposed to hypergravic fields

1. In rats acclimated to 23 degrees C (RT rats) or 5 degrees C (CA rats), core temperature (Tc), tail temperature (Tt) and oxygen consumption (VO2) were measured during exposure to a hypergravic field. 2. Rats were exposed for 5.5 h to a 3 g field while ambient temperature (Ta) was varied. For the first 2 h, Ta was 25 degrees C; then Ta was raised to 34 degrees C for 1.5 h. During this period of warm exposure, Tc increased 4 degrees C in both RT and CA rats. Finally, Ta was returned to 25 degrees C for 2 h, and Tc decreased toward the levels measured prior to warm exposure. 3. In a second experiment at 3 g, RT and CA rats were exposed to cold (12 degrees C) after two hours at 25 degrees C. During the one hour cold exposure, Tc fell 1.5 degrees C in RT and 0.5 degree C in CA rats. After cold exposure, when ambient temperature was again 25 degrees C, Tc of RT and CA rats returned toward the levels measured prior to the thermal disturbance. 4. Rats appear to regulate their temperature, albeit at a lower level, in a 3 g field.

NASA Discipline Number 40-30↗

NASA NTRS1989

Stable carbon and sulfur isotopes as records of the early biosphere

The abundance ratios of the stable isotopes of light elements such as carbon and sulfur can differ between various naturally-occurring chemical compounds. If coexisting compounds have achieved mutual chemical and isotopic equilibrium, then the relative isotopic composition can record the conditions at which equilibrium was last maintained. If coexisting chemical compounds indeed formed simultaneously but had not achieved mutual equilibrium, then their relative isotopic compositions often reflect the conditions and mechanisms associated with the kinetically controlled reactions responsible for their production. In the context of Mars, the stable isotopic compositions of various minerals might record not only the earlier environmental conditions of the planet, but also whether or not the chemistry of life ever occurred there. Two major geochemical reservoirs occur in Earth's crust, both for carbon and sulfur. In rocks formed in low temperature sedimentary environments, the oxidized forms of these elements tend to be enriched in the isotope having the larger mass, relative to the reduced forms. In sediments where the organics and sulfides were formed by biological processes, these isotopic contrasts were caused by the processes of biological CO2 fixation and dissimilatory sulfate reduction. Such isotopic contrasts between oxidized and reduced forms of carbon and sulfur are permitted by thermodynamics at ambient temperatures. However, nonbiological chemical reactions associated with the production of organic matter and the reduction of organics and sulfides are extremely slow at ambient temperatures. Thus the synthesis of organics and sulfides under ambient conditions illustrates life's profound role as a chemical catalyst that has altered the chemistry of Earth's crust. Because the stable isotopes of carbon and sulfur can reflect their chemistry, they are useful probes of the Martian surface.

Desmarais, David J.↗

NASA NTRS2006

Thermoregulatory and Orthostatic Responses to Wearing the Advanced Crew Escape Suit

Current NASA flight rules limit the maximum cabin temperature (23.9 C) during re-entry and landing to protect crewmembers from heat stress while wearing the Advanced Crew Escape Suit (ACES) and Liquid Cooling Garment (LCG). The primary purpose of this ground-based project was to determine whether the LCG could provide adequate cooling if ambient temperature reached 26.7 "C. The secondary objective was to determine whether there would be a graded effect of ambient temperature profiles with maximum temperatures of 23.9 (LO), 26.7 (MPD), and 29.4 C (HI). METHODS: Eight subjects underwent a 5-h temperature profile (22.8,26.7 C) in an environmental chamber while wearing the ACES and LCG. Subjects controlled the amount of cooling provided by the LCG. Core (T(sub core)),skin temperatures (T(sub sk)) and heart rate (HR) were measured every 15-min. A 10-minute stand test was administered pre- and post-chamber. Additionally, 4 subjects underwent the three 5-h temperature profiles (LO, MID, and HI) with the same measurements. RESULTS: In the 8 subjects completing the MID profile, T(sub core), and T(sub sk) decreased from the start' to the end of the chamber stay. Subjects completed the stand test without signs of orthostatic intolerance. In the 4 subjects who underwent all 3 profiles, there was no discernible pattern in T(sub core), T(sub sk), and HR responses across the temperature profiles. CONCLUSIONS: In the range of temperatures tested, subjects were able to sufficiently utilize the self-selected cooling to avoid any potential deleterious effects of wearing the ACES. However, these subjects were not microgravity exposed, which has been suggested to impair thermoregulation.

Lee, Stuart M. C.↗

NASA NTRS1987

A preliminary mechanical property and stress corrosion evaluation of VIM-VAR work strengthened and direct aged Inconel 718 bar material

This report presents a preliminary mechanical property and stress corrosion evaluation of double melted (vacuum induction melted (VIM), and vacuum arc remelted (VAR)), solution treated, work strengthened and direct aged Inconel 718 alloy bar (5.50 in. (13.97 cm) diameter). Two sets of tensile specimens, one direct single aged and the other direct double aged, were tested at ambient temperature in both the longitudinal and transverse directions. Longitudinal tensile and yield strengths in excess of 200 ksi (1378.96 MPa) and 168 ksi (1158.33 MPa), respectively, were realized at ambient temperature, for the direct double aged specimen. No failures occurred in the single or double edged longitudinal and transverse tensile specimens stressed to 75 and 100 percent of their respective yield strengths and exposed to a salt fog environment for 180 days. Tensile tests performed after the stress corrosion test showed no mechanical property degradation.

Montano, J. W.↗

NASA NTRS1980

Overview of NASA battery technology program

Highlights of NASA's technology program in batteries for space applications are presented. Program elements include: (1) advanced ambient temperature alkaline secondaries, which are primarily nickel-cadmium cells in batteries; (2) a toroidal nickel cadmium secondaries with multi-kilowatt-hour storage capacity primarily for lower orbital applications; (3) ambient temperature lithium batteries, both primary and secondaries, primarily silver hydrogen and high-capacity nickel hydrogen.

Riebling, R. W.↗