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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 739 records · Page 41
All sourcesNASA NTRSDOE OSTI
NASA NTRS1990

The binding energies of one and two water molecules to the first transition-row metal positive ions. II

The present investigation of H2O's binding energy to transition-metal ions proceeds from the D(2h) structure and bends the two water molecules out of plane. The molecule is constrained to have C(2v) symmetry, so that each water molecule and metal ion lies on a plane. The ground states are bent only for Mn(H2O)2(+) and Zn(H2O)2(+), where only 4s4p hybridization is energetically favorable; 4s4p hybridization reduces repulsion.

Rosi, Marzio↗
NASA NTRS1993

Plasma arc welding repair of space flight hardware

A technique to weld repair the main combustion chamber of Space Shuttle Main Engines has been developed. The technique uses the plasma arc welding process and active cooling to seal cracks and pinholes in the hot-gas wall of the main combustion chamber liner. The liner hot-gas wall is made of NARloy-Z, a copper alloy previously thought to be unweldable using conventional arc welding processes. The process must provide extensive heat input to melt the high conductivity NARloy-Z while protecting the delicate structure of the surrounding material. The higher energy density of the plasma arc process provides the necessary heat input while active water cooling protects the surrounding structure. The welding process is precisely controlled using a computerized robotic welding system.

Hoffman, David S.↗
NASA NTRS1993

Plasma arc welding repair of space flight hardware

Repair and refurbishment of flight and test hardware can extend the useful life of very expensive components. A technique to weld repair the main combustion chamber of space shuttle main engines has been developed. The technique uses the plasma arc welding process and active cooling to seal cracks and pinholes in the hot-gas wall of the main combustion chamber liner. The liner hot-gas wall is made of NARloyZ, a copper alloy previously thought to be unweldable using conventional arc welding processes. The process must provide extensive heat input to melt the high conductivity NARloyZ while protecting the delicate structure of the surrounding material. The higher energy density of the plasma arc process provides the necessary heat input while active water cooling protects the surrounding structure. The welding process is precisely controlled using a computerized robotic welding system.

Hoffman, David S.↗
DOE OSTI2025

Computational investigation of water glasses using machine-learning potentials

The molecular origins of water’s anomalous properties have long been a subject of scientific inquiry. The liquid–liquid phase transition hypothesis, which posits the existence of distinct low-density and high-density liquid states separated by a first-order phase transition terminating at a critical point, has gained increasing experimental and computational support and offers a thermodynamically consistent framework for many of water’s anomalies. However, experimental challenges in avoiding crystallization near the postulated liquid–liquid critical point have focused attention to water’s canonical glassy states: low-density and high-density amorphous ice. Here, we use two Deep Potential machine-learning models, trained on the Strongly Constrained and Appropriately Normed density functional and the highly accurate Many-Body Polarizable potential, to conduct an investigation of water’s glassy phenomenology based on quantum mechanical calculations. Despite not being explicitly trained on amorphous ices, both models accurately capture the structure and transformation of the water glasses, including their interconversion along different thermodynamic paths. Isobaric quenching of liquid water at various pressures generates a continuum of intermediate amorphous ices and density fluctuations increase near the liquid–liquid critical pressure. The glass transition temperatures of the amorphous ices produced at different pressures exhibit two distinct branches, corresponding to low-density and high-density amorphous ice behaviors, consistent with experiment and the liquid–liquid transition hypothesis. Extrapolating transformation pressures from isothermal compressions to experimental compression rates brings our simulations into excellent agreement with data. Our findings demonstrate that machine-learning potentials trained on equilibrium phases can effectively model nonequilibrium glassy behavior and pave the way for studying long-timescale, out-of-equilibrium processes with quantum mechanical accuracy.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
NASA NTRS2000

Sensor Needs for Advanced Life Support

Sensors and feedback systems are critical to life support flight systems and life support systems research. New sensor capabilities can allow for new system architectures to be considered, and can facilitate dramatic improvements in system performance. This paper will describe three opportunities for biosensor researchers to develop sensors that will enable life support system improvements. The first opportunity relates to measuring physical, chemical, and biological parameters in the Space Station Water Processing System. Measuring pH, iodine, total organic carbon, microbiological activity, total dissolved solids, or conductivity with a safe, effective, stable, reliable microsensor could benefit the water processing system considerably. Of special interest is a sensor which can monitor biological contamination rapidly. The second opportunity relates to sensing microbiological contamination and water condensation on the surface of large inflatable structures. It is the goal of large inflatable structures used for habitation to take advantage of the large surface area of the structure and reject waste heat passively through the walls of the structure. Too much heat rejection leads to a cold spot with water condensation, and eventually microbiological contamination. A distributed sensor system that can measure temperature, humidity, and microbiological contamination across a large surface would benefit designers of large inflatable habitable structures. The third opportunity relates to sensing microbial bioreactors used for waste water processing and reuse. Microbiological bioreactors offer considerable advantages in weight and power compared to adsorption bed based systems when used for long periods of time. Managing and controlling bioreactors is greatly helped if distributed microsensors measured the biological populations continuously in many locations within the bioreactor. Nitrifying bacteria are of special interest to bioreactor designers, and any sensors that could measure the populations of these types of bacteria would help the control and operation of bioreactors. J

Graf, John C.↗
DOE OSTI2023

X-ray Diffraction of Water in Polyvinylpyrrolidone

PVP is a hydrophilic polymer commonly used as an excipient in pharmaceutical formulations. Here we have performed time-resolved high-energy X-ray scattering experiments on pellets of PVP at different humidity conditions for 1-2 days. A two-phase exponential decay in water sorption is found with a peak in the differential pair distribution function at 2.85 Å, which is attributed to the average (hydrogen bonded) carbonyl oxygen-water oxygen distance. Additional scattering measurements on powders with fixed compositions ranging from 2 to 12.3 wt % H 2 O were modeled with Empirical Potential Structure Refinement (EPSR). Further, the models reveal approximately linear relations between the carbonyl oxygen-water oxygen coordination number (nO C - O W ) and the water oxygen-water oxygen coordination number (nO W - O W ) versus water content in PVP. A stronger preference for water-water hydrogen bonding over carbonyl-water bonding is found. At all the concentrations studied the majority of water molecules were found to be randomly isolated, but a wide distribution of coordination environments of water molecules is found within the PVP polymer strands at the highest concentrations. Overall, the EPSR models indicate a continuous evolution in structure versus water content with nO W - O W =1 occurring at similar to 12 wt % H 2 O, i.e., the composition where, on average, each watermolecule is surrounded by one other water molecule.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2020

Recent Progress to Understand and Improve Zeolite Stability in the Aqueous Medium

The work reviewed here attempts to summarize the growing literature on zeolite stability in hot liquid water. This required to first establish the nature, structure and interactions of the active sites in Brønsted and Lewis acidic microporous materials in the presence of liquid water. This understanding was then transferred to zeolite stability and catalyst deactivation. While early results correctly established Si–O–Si hydrolysis as the dominant pathway compared to the Si–O–Al hydrolysis observed in steaming, it also focused extensively on the positive role of framework and extra-framework Al in stabilizing zeolites. However, stability was instead found to more directly correlate with the number of internal structural defects and intraporous water concentration. Stabilization protocols for Brønsted acidic zeolites are described in detail. In the case of Lewis acidic zeolites, their inherent hydrophobic behavior (Si/M >100) makes them more resistant towards water, however, issues such as reversible carbonaceous species formation as well as irreversible metal leaching and fouling remain. Finally, we summarize the most important factors in designing robust and efficient zeolite catalysts made to withstand hot liquid water.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2021

Using geometric simulation software ‘GASP’ to model conformational flexibility in a family of zinc metal–organic frameworks

Here, a new tripodal tricarboxylic acid ligand, 4,4'-(4'-(4'-carboxy-[1,1'-biphenyl]-4-yl)-[2,2':6',2''-terpyridine]-5,5''-diyl)-dibenzoic acid (H 3 cbt ), was synthesised using a three-step convergent strategy. Subsequent reactions with zinc( II ) nitrate hexahydrate yielded three metal–organic frameworks (MOFs). The three MOFs, [Zn(H cbt )]·4DMF ( 1 ), [Zn(H cbt )]·4DMSO·1.5H 2 O·DMF ( 2 ), and [Zn(H cbt )]·2DMF·3H 2 O ( 3 ), each adopt flexible interdigitated 2D net topologies. Framework 1 has DMF-filled channels that retain porosity upon desolvation, with a measured BET surface area of 248 m 2 g -1 . Framework 2 possesses larger DMSO-containing channels that collapse upon desolvation, resulting in near-equivalent porosity values to framework 1 . In silico calculations and topological considerations determined using the geometric simulation software GASP dictate that framework 2 can feasibly alter conformation to approximate 1 , but cannot perfectly replicate the interdigitated motif. Framework 3 formed when wet solvents were used to synthesise 1 . Interestingly, the interdigitated structure of 3 contains a unique carboxylate binding mode that precludes its subsequent adoption by either 1 or 2 upon their exposure to water. This diverse array of structural considerations recommends this MOF family for modelling using GASP. Interrogating frameworks 1–3 using this software provided insights that justified experimentally observed conformational trends, as well as barriers to interconversion between members of this MOF family. In a broader sense, this work demonstrates the wider applicability of GASP software to modelling structural changes within flexible MOF materials.

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

Hydroxyl radical yields in the heavy ion radiolysis of water

Scavenging experiments coupled with Monte Carlo track structure and kinetics simulations have been used to determining and understand the yields of hydroxyl radicals in the radiolysis of water with protons and carbon ions. Carbon dioxide production from aerated formic acid solutions with concentrations ranging from 10-3 to 1 mol./dm3 was used as a probe of the time dependence of the hydroxyl radical yield from about 5 ns to 1 ?s. Numerical extrapolation of the results at slightly different ion energies in combination with data from gamma radiolysis experiments allows a systematic analysis of both track average and track segment yields, with considerable track chemistry found to occur on the nanosecond to microsecond time scale. Track chemistry calculations utilizing Monte Carlo track structure simulations and nonhomogeneous independent reaction times diffusion-reaction modeling of product yields reproduce experimental observations. Subsequently, the track simulation methods were used to predict hydroxyl radical kinetics in deaerated and aerated water at neutral pH. Taken with literature data for helium ion beam studies, the results offer insight into the potential for indirect radiation induced damage to biological systems for light ions with very different track structures.

38 - RADIATION CHEMISTRY, RADIOCHEMISTRY, AND NUCL↗
NASA NTRS1983

Materials investigation of STS-3 parachute failure

Main parachute, No. 2 of SRB A-12 on STS-3, sustained damage during deployment or initial inflation that resulted in its collapse and failure to sustain load. During an investigation of the materials from this parachute, optical and scanning electron microscope analyses were conducted. This examination identified stains and abrasions on vent lines that appear to have been a result of friction contact with its flotation bag lanyard. Mechanical testing of the vent band indicated a reduction in strength of 37 percent obviously due to structural overload, heat, and ocean water exposure. It is concluded from this and other available data that entanglement of parachutes No. 1 and No. 2 during deployment caused adequate structural damage to main parachute No. 2 to render it unable to carry load.

Nichols, R. L.↗
NASA NTRS2017

Heterogeneity of Water Concentrations in the Mantle Lithosphere Beneath Hawaii

The amount and distribution of water in the oceanic mantle lithosphere has implications on its strength and of the role of volatiles during plume/lithosphere interaction. The latter plays a role in the Earth's deep water cycle as water-rich plume lavas could re-enrich an oceanic lithosphere depleted in water at the ridge, and when this heterogeneous lithosphere gets recycled back into the deep mantle. The main host of water in mantle lithologies are nominally anhydrous minerals like olivine, pyroxene and garnet, where hydrogen (H) is incorporated in mineral defects by bonding to structural oxygen. Here, we report water concentrations by Fourier transform infrared spectrometry (FTIR) on olivine, clino- and orthopyroxenes (Cpx & Opx) from spinel peridotites from the Pali vent and garnet pyroxenite xenoliths from Aliamanu vent, both part of the rejuvenated volcanism at Oahu (Hawaii). Pyroxenes from the Aliamanu pyroxenites have high water concentrations, similar to the adjacent Salt Lake Crater (SLC) pyroxenites (Cpx ~400-500 ppm H2O, Opx ~200 ppm H2O). This confirms that pyroxenite cumulates form water-rich lithologies within the oceanic lithosphere. In contrast, the Pali peridotites have much lower water concentrations than the SLC ones (<25 ppm vs. 50-96 ppm H2O respectively) despite being relatively fertile with >10% modal Cpx and low spinel Cr# (0.09-0.10). The contrast between the two peridotite suites is also evident in their trace elements and radiogenic isotopes. The Pali Cpx are depleted in light REE, consistent with minimal metasomatism. Those of SLC have enriched light REE patterns and Nd and Hf isotopes consistent with metasomatism by alkaline melts. These observations are consistent with heterogeneous water distribution in the oceanic lithosphere that may be related to metasomatism, as well as relatively dry peridotites cross-cut by narrow (?) water-rich melt reaction zones.

Bizimis, M.↗
NASA NTRS2019

Water Storage and Transport Processes During Impact Experiments on Nominally Anhydrous Minerals

Water, in the form of structurally bound hydrogen in the crystal lattice of nominally anhydrous minerals (NAMs), strongly influences many important physical processes on terrestrial planets and planetary objects. Water enhances the rates of plastic deformation and controls the degree of partial melting in silicate rocks, which influences the generation of melt and therefore the nature of planetary volcanism. Water has also been experimentally demonstrated to influence the nature of lattice preferred orientation in deformed aggregates, and thus may be important in the interpretation of seismic anisotropy data collected from planetary bodies, such as from the current InSight mission on Mars. Therefore, much attention has been focused on characterizing the distribution and concentration of water in the planets and rocky bodies of our solar system.

Tielke, J.↗
DOE OSTI2020

Effects of Surface Terminations of 2D Bi 2 WO 6 on Photocatalytic Hydrogen Evolution from Water Splitting

Two-dimensional (2D)-structured photocatalysts with atomically thin layers not only have the potential to enhance hydrogen generation efficiency but also allow more direct investigations of the effects of surface terminations on photocatalytic activity. In this work, taking 2D Bi 2 WO 6 as a model, we found that the configuration of bilayer Bi 2 O 2 sandwiched by alternating WO 4 layers enabled the thermodynamic driving potential for photocatalytic hydrogen evolution. Without Pt deposition, the H 2 generation efficiency can reach to 56.9 μmol/g/h by 2D Bi 2 WO 6 as compared with no activity of Bi 2 WO 6 nanocrystals under simulated solar light. This configuration is easily functionalized by adsorption of Cl – /Br – to form Bi–Cl/Bi–Br bonds, which leads to the decrease of recombination in photogenerated charge carriers and narrower band gaps. This work highlights an effective way to design photocatalysts with efficient hydrogen evolution by tuning the surface terminations.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
NASA NTRS1994

A latitudinal survey of mesospheric and upper stratospheric water vapor

As part of the LAtitudinal DIstribution of Middle Atmosphere Structure (LADIMAS) campaign, measurements of mesospheric and upper stratospheric water vapor concentration were made over a latitudinal range from 53 N to 63 S. The 22-GHz emission line of water vapor was observed by a new, portable, cryogenically cooled microwave radiometer that was carried on board the German research vessel Polarstern as it sailed from Bremerhaven, Germany, to the Antarctic during November and December, 1991. Water vapor profiles were obtained at approximately 5 deg latitude intervals for an altitude range of 40 to 80 km.

Croskey, C. L.↗
NASA NTRS1970

Novel wave generator adaptable to indoor surfboarding

Method is devised for generating strong acoustic waves in confined body of water. Strong travelling acoustic waves or modes are created by rotation of radial jet of gas at center of short cylindrical chamber. Method and wave structure suggest novel facility for water sports.

Heidmann, M. F.↗
DOE OSTI2020

Learning Coarse-Grained Potentials for Binary Fluids

Even though atomistic and CG models have been used to simulate liquid nanodroplets in vapor, very few rigorous studies of the liquid-liquid interface structure are available, and most of them are limited to planar interfaces. In this work, we evaluate several existing force fields (FF)s, including two atomistic and three CG FFs, with respect to modeling the interface structure and thermodynamic properties of the water-hexane interface. Both atomistic FFs are able to quantitatively reproduce the interfacial tension and the coexisting densities of the experimentally-observed planar interface. We use the atomistic FFs to model water droplets in hexane and use these simulations to test the CG FFs. We found that the tested CG FFs cannot reproduce the interfacial tensions of planar and/or curved interfaces. Finally, we propose a new approach for learning coarse-grained (CG) potentials within the CG SDK (Shinoda-DeVane- Klein) FF framework from atomistic simulation data. We demonstrate that the new potential significantly improves the prediction of both the interfacial tension and structure of water-hexane planar and curved interfaces.

Gao, Peiyuan↗
NASA NTRS2006

Water as a matrix for life

"Follow the water" is the canonical strategy in searching for life in the universe. Conventionally, discussion of this topic is focused on how solvent supports organic chemistry sufficiently rich to seed life. Perhaps more importantly, solvent must promote self-organization of organic matter into functional structures capable of responding to environmental changes. This process is based on non-covalent interactions. They are constantly formed and broken in response to internal and external stimuli. This requires that their strength must be properly tuned. If they were too weak, the system would exhibit undesired, uncontrolled response to natural fluctuations of physical and chemical parameters. If they were too strong kinetics of biological processes would be slow and energetics costly. Non-covalent interactions are strongly mediated by the solvent. Specifically, high dielectric solvents for life are needed for solubility of polar species and flexibility of biological structures stabilized by electrostatic interactions. Water exhibits a remarkable trait that it promotes solvophobic interactions between non-polar species, which are responsible for self-organization phenomena such as the formation of cellular boundary structures, and protein folding and aggregation. Unusual temperature dependence of hydrophobic interactions - they often become stronger as temperature increases - is a consequence of the temperature insensitivity of properties of the liquid water. This contributes to the existence of robust life over a wide temperature range. Water is not the only liquid with favorable properties for supporting life. Other pure liquids or their mixtures that have high dielectric constants and simultaneously support some level of self-organization will be discussed.

Pohorille, Andrew↗