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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 19 records
All sourcesNASA NTRSDOE OSTI
DOE OSTI2024

Variations in proton transfer pathways and energetics on pristine and defect-rich quartz surfaces in water: Insights into the bimodal acidities of quartz

Hypothesis. Understanding the mechanisms of proton transfer on quartz surfaces in water is critical for a range of processes in geochemical, environmental, and materials sciences. The wide range of surface acidities (>9 pKa units) found on the ubiquitous mineral quartz is caused by the structural variations of surface silanol groups. Molecular scale simulations provide essential tools for elucidating the origin of site-specific surface acidities. Simulations. Here, we used density-functional tight-binding-based molecular dynamics combined with rare-event metadynamics simulations to probe the mechanisms of deprotonation reactions from ten representative surface silanol groups found on both pristine and defect-rich quartz (1 0 1) surfaces with Si vacancies. Findings. The results show that deprotonation is a highly dynamic process where both the surface hydroxyls and bridging oxygen atoms serve as the proton acceptors, in addition to water. Deprotonation of embedded silanols through intrasurface proton transfer exhibited lower pKa values with less H-bond participation and higher energy barriers, suggesting a new mechanism to explain the bimodal acidity observed on quartz surface. Defect sites, recently shown to comprise a significant portion of the quartz (1 0 1) surface, diversify the coordination and local H-bonding environments of the surface silanols, changing both the deprotonation pathways and energetics, leading to a wider range of pKa values (2.4 to 11.5) than that observed on pristine quartz surface (10.4 and 12.1).

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

Heat-induced drift reduction of time of flight in fused quartz acoustic waveguides via annealing process

High temperature structural acoustic sensors play an important role in many applications. Fused quartz waveguide is a popular choice due to its resistance to harsh environments and its convenience of modification. However, time of flight between pulse and echo, which is widely used in these sensors, tends to encounter drifts in fast temperature changing process even after temperature returns to initial value. In this article, different annealing process are performed for a special modified fused quartz waveguide with a sensor node. Annealing treatment is found able to reduce the drift when the waveguide undergoes a sudden temperature spike to 1000 °C at 500 kHz operating acoustic frequency, and the best annealing condition could make the drift one magnitude smaller. A following temperature test up to 1000 °C shows consistent measurement readings.

Hileman, Zachary (ORCID:0000000226529274)↗
NASA NTRS1994

Growth of thin films of dicyanovinylanisole on quartz and teflon-coated quartz by physical vapor transport

Organic compounds offer the possibility of molecular engineering in order to optimize the nonlinearity and minimize damage due to the high-power lasers used in nonlinear optical devices. Recently dicyanovinylanisole (DIVA), ((2-methoxyphenyl) methylenepropanedinitrile) has been shown to have a second order nonlinearity 40 times that of alpha-quartz. Debe et. al. have shown that a high degree of orientational order exists for thin films of phthalocyanine grown by physical vapor transport in microgravity. The microgravity environment eliminates convective flow and was critical to the formation of highly ordered dense continuous films in these samples. This work seeks to discover the parameters necessary for the production of thin continuous films of high optical quality in Earth gravity. These parameters must be known before the experiment can be planned for growing DIVA in a microgravity environment. The microgravity grown films are expected to be denser and of better optical quality than the unit gravity films as was observed in the phthalocyanine films.

Pearson, Earl F.↗
NASA NTRS1988

Cathodoluminescence of shocked quartz at the Cretaceous-Tertiary boundary

Empirical studies have documented an association between rock type and the cathodoluminescence color of constituent quartz grains. Quartz from extrusive igneous sources luminesces uniform pale blue. Quartz from intrusive igneous and high-grade metamorphic rocks generally luminesces darker purple-blue, whereas quartz recrystallized under low-grade metamorphic conditions luminesces reddish-brown. Quartz grains in most sandstones luminesce a heterogeneous mixture of these colors because the grains were derived from a variety of ultimate source rocks. If shocked quartz found at the Cretaceous-Tertiary (K-T) boundary is volcanic in origin, its cathodoluminescence should be predominantly pale blue. Alternatively, quartz grains derived from bolide impact upon, and ejection of, mixed igneous, metamorphic, and sedimentary rocks should luminesce a variety of colors. Grain mounts of sand collected at the K-T boundary horizon from the Clear Creek North site in the Raton Basin, Colorado were examined. Shocked quartz luminesced a variety of colors and very few grains luminesced the pale blue color that is typical of volcanic quartz. It was concluded that the shocked quartz was derived from a petrologically diverse source region without substantial volcanic contribution. Most shocked grains apparently were derived from low-grade metamorphic rocks, with a slightly smaller contribution from high-grade metamorphic and intrusive igneous rocks. Rare quartz grains with brown-luminescing rims reflect a minor addition from detrital sedimentary sources. The apparent relative abundances of intrusive (and rare extrusive) igneous, metamorphic, and sedimentary ultimate source rocks suggested by CL colors of shock-deformed quartz at the K-T boundary is consistent with a crustal/supracrustal origin for the grains.

Owen, Michael R.↗
DOE OSTI2020

Vertical effective stress and temperature as controls of quartz cementation in sandstones: Evidence from North Sea Fulmar and Gulf of Mexico Wilcox sandstones

Here we present quantitative petrographic data, high spatial resolution oxygen isotope analyses of quartz cement, basin modelling and a kinetic model for quartz precipitation for two Paleocene-Eocene Wilcox Group sandstones from Texas and two Jurassic Fulmar Formation sandstones from the Central North Sea. At each location, one sandstone has been buried to ca. 145 °C and one to ca. 185 °C. A key difference between the Wilcox and Fulmar burial histories is that the Wilcox sandstones are currently at higher vertical effective stresses and, from basin modelling studies, have been subjected to generally higher vertical effective stresses through their burial history. The amounts of quartz cement in the Wilcox sandstones are between 12 and 18%, and between 2 and 6% in the Fulmar sandstones. High-spatial-resolution oxygen isotope data obtained from the quartz cements suggest temperature ranges for quartz precipitation from 60 to 80 °C to values approaching maximum burial temperature. Factors such as grain coatings or the timing of petroleum emplacement cannot explain the differences in the amounts of quartz cement. Petrographic data show that most of the silica for quartz cement can be derived from intergranular pressure dissolution. Although the sample set is small, we interpret the results to suggest that the differences in quartz cementation in Fulmar and Wilcox sandstones can be explained better by differences in their vertical effective stress history than their temperature history; in this case, the supply of silica rather than the precipitation of quartz becomes an important control on the rate and extent of cementation.

58 GEOSCIENCES↗
DOE OSTI2022

Effect of Quartz Aperture Covers on the Fluid Dynamics and Thermal Efficiency of Falling Particle Receivers

Falling particle receivers are an emerging technology for use in concentrating solar power systems. In this paper, quartz half-shells are investigated for use as full or partial aperture covers to reduce receiver thermal losses. Quartz half-shell aperture covers offer the ability to minimally interfere with incoming solar radiation from the heliostat field while obstructing thermal radiation and advection from leaving the receiver cavity. The fluid dynamics and heat transfer of a receiver subdomain and surrounding air are modeled using ANSYS®FLUENT We compare the percentage of total incident solar power lost due to conduction through the receiver walls, advective losses through the aperture, and radiation exiting the aperture. Contrary to expected outcomes, results show that quartz aperture covers can increase radiative losses and result in modest to nonexistent reductions in advective losses. The increased radiative losses are driven by elevated quartz half-shell temperatures and have the potential to be mitigated by active cooling and/or material selection. Quartz half-shell total transmissivity was measured experimentally using a radiometer and the National Solar Thermal Test Facility heliostat field with values up to 0.97 ± 0.01. Quartz half-shell aperture covers did not yield expected efficiency gains in numerical results due to increased radiative losses, but efficiency improvement in some numerical results and the performance of quartz half-shells subject to concentrated solar radiation suggest that quartz half-shell aperture covers should be investigated further.

14 SOLAR ENERGY↗
DOE OSTI2025

A microstructural signature of the coesite-quartz transformation: New insights from high-pressure experiments and EBSD

Ultra-high pressure (UHP) metamorphism is difficult to identify in continental crust as few petrological barometers are suitable for dominantly felsic lithologies. In such cases, burial to extreme depths is commonly identified through the preservation of coesite, a high-pressure polymorph of SiO 2 that typically forms at depths exceeding ∼ 100 km (i.e., > 2 GPa pressure). Unfortunately, coesite readily transforms to quartz upon exhumation, meaning that UHP terranes may often be overlooked. While some studies have suggested that quartz may inherit an orientation signature indicative of former coesite, both the specific nature of this signature and the conditions favouring its development remain uncertain. Here, to address this problem, we combine electron backscatter diffraction analysis of natural and experimental samples to explore microstructural evolution across the coesite-quartz phase transformation. We demonstrate that neighbouring domains of quartz commonly feature an 84 ± 4° rotation of [c] axes around the pole of a common {m} plane. This orientation relationship is a product of epitaxy, whereby the {$11\bar{2}2$} Japan twin plane in quartz nucleates on the (010) plane in coesite. In supercell simulations, the nucleation of Japan twins can be explained by the energetically favourable alignment of quartz tetrahedra on parental coesite tetrahedra. Through experiments, we demonstrate that this signature emerges over a broad range of conditions, regardless of the availability of nucleation sites (e.g., grain boundaries) or the density of crystal lattice defects (e.g., dislocations). Overall, our work provides a quantitative and unambiguous tool for identifying UHP terranes from quartz in isolation.

Coesite↗
NASA NTRS1984

Study of factors determining the radiation sensitivity of quartz crystal oscillators (A0189)

The correlation between defect cluster concentrations observed for different grades of quartz examined by transmission electron microscopy (TEM) and the electrical stability of quartz resonators exposed to complex radiation in an orbital LDEF was determined. It is demonstrated that the technique TEM provides a powerful method for studying the effect of radiation on crystalline quartz. Two factors suggest that the observed clusters may be responsible for the radiation-induced frequency drift and acoustic absorption effects associated with irradiated quartz resonators: (1) the clusters are expected to be very effective in modifying the piezoelectric properties of quartz because of the large strain fields associated with them; (2) both phenomena appear to be sensitive to the impurity concentration. It is suggested that TEM can be used to classify grades of quartz according to their suitability for use in radiation-hard resonators. This technique may identify the impurities that are responsible and thereby effect an improvement in the stability of quartz oscillators.

Venables, J. D.↗
NASA NTRS1988

Shocked quartz and more: Impact signatures in K-T boundary clays and claystones

Quartz grains displaying multiple sets of planar features are described from numerous Cretaceous-Tertiary (K-T) boundary clays and claystones at both marine and nonmarine depositional sites around the world. All these sites also show anomalously high amounts of iridium and enrichments of other siderophile elements in cosmic ratios within these boundary units. This combination of mineralogical and geochemical features are used in support of an impact hypothesis for the end-Cretaceous event. Recently, it was suggested that some combination of explosive and nonexplosive volcanism associated with the formation of the Deccan traps in India could be responsible for the mineralogy and geochemistry seen in the K-T boundary units. Besides the obvious contradition of simultaneous explosive and nonexplosive volcanism from one locality during an instant of geologic time, there remains the difficulty of spreading both iridium (and trace elements in cosmic proportions) and quartz grains around the world by volcanic (atmospheric) transport. In addition, the ability of volcanism to produce the type of shock metamorphism seen in minerals at the K-T boundary was not demonstrated. Multiple sets of shock lamellae in quartz are considered characteristic of shock metamorphism in rocks at the sites of known impact craters and are the type of deformation seen in quartz from K-T boundary clays and claystones. Single sets of poorly defined lamellae described from rare quartz grains in certain volcanic deposits are characteristic of tectonic deformation and do not correspond to the shock lamellae in quartz from K-T sediments and impact structures. So-called shock mosaicism in quartz and feldspar grains described from volcanic deposits can result from many processes other than shock metamorphism, and therefore is not considered to be an effect characteristic solely of shock. The mineralogy of shock-metamorphosed grains at the K-T boundary also argues against a volcanic origin.

Bohor, Bruce F.↗
NASA NTRS1992

Radiation sensitivity of quartz crystal oscillators experiment for the Long Duration Exposure Facility (LDEF)

Factors determining the radiation sensitivity of quartz crystal oscillators were studied on NASA's LDEF. Quartz materials were examined in the transmission electron microscope (TEM) and classified as to their sensitivity to radiation damage by establishing the rate of damage caused by the electron beam in the microscope. Two types of materials, i.e., swept premium Q quartz and natural quartz were chosen because clear differences were observed in their response to the electron beam in the TEM studies. Quartz resonators were then fabricated from them, tested for frequency stability over a greater than 6 mo. period and flown on the LDEF satellite. After retrieval (more than 7 yrs in space) the stability of the resonators was again determined. All of the space exposed resonators fabricated with swept premium Q material exhibited a frequency shift above that of the control resonators: none of the resonators fabricated from the natural quartz materials exhibited such a shift. The significant differences observed between the two types of materials in both the ground-based TEM studies and the space radiation induced frequency changes suggest that there may be a correlation between the two observations.

Ahearn, J. S.↗
NASA NTRS1993

Orientation of Planar Deformation Features (PDFs) in quartz

Differently oriented single crystal quartz was shocked experimentally at pressures of 20 to 32 GPa and pre-shock temperatures up to 630 C. Based on this systematic investigation, we can demonstrate that the orientation of planar deformation features in quartz is not only dependent on shock pressure but also on pre-shock temperature and shock direction. Moreover, the orientation of Planar Deformation Features (PDF's) is strongly influenced by the set-up in recovery experiments. PDF's in quartz are defined as optically recognizable, planar microstructures diagnostically produced by shock compression. PDF's differ from all kinds of microstructures found in volcanic environment and therefore, their presence is a primary criterion for recognizing impact craters and ejecta layers such as the K/T boundary. Because experiments have shown a pressure dependence of the orientation of PDF's, this property is used extensively for shock wave barometry in natural impact sites. However, the unreflected application of experimental results neglects that parameters such as pre-shock temperature, shock direction, or the experimental arrangement may influence the spatial distribution of PDF's. In order to test this assumption, shock experiments on single crystal quartz at pre-shock temperatures of 20, 275, 540, and 630 C, and with shock directions (1010) and (0001) were performed. Most of the recovery experiments were carried out by using a reverberation technique, whereas in only one experiment a single shock was produced (impedance method). In the former case 0.5 mm thin discs of single crystal quartz were used, in the latter a 15 mm thick cylinder. The orientation of PDF's was measured by means of a conventional universal stage and the results are given. Effects of the experimentation technique can be derived showing the orientation of PDF's in quartz shocked at 27.5 GPa. In comparison to the well defined peaks at (1012) found in samples from reverberation experiments, the impedance matching technique causes PDF's with a broad distribution pattern and indistinct maxima. Our results have serious implications for shock-wave barometry in nature: the existing classification scheme which relates PDF orientation exclusively to shock pressure is no longer applicable. In consequence more experimental data is needed.

Langenhorst, F.↗
NASA NTRS2019

Titanium-in-Quartz Geothermometry of Impactites and Peak-Ring Lithologies from the Chicxulub Impact Crater

Since its development by Wark and Watson (2006), the Ti-in-quartz geothermometer (TitaniQ) has been continuously refined and applied to a variety of lithologies from different crustal settings. Assuming quartz crystallized and incorporated Ti under equilibrium conditions and providing TiO2 activity (alpha (sub TiO2)) is reasonably constrained, crystallization temperatures at typical crustal pressures can be calculated. In turn, when crystallization temperatures are independently constrained, Ti-in-quartz can be used as a geobarometer. Here we explore the application of this technique to impact lithologies. Quartz is ubiquitous in terrestrial impact structures in upper crustal settings and can also form as a post-impact hydrothermal mineral. Together with other geothermometers, such as Ti-in-zircon, Ti-in-quartz can potentially help constrain the temperature-pressure conditions during the formation of the pre-impact target rock at terrestrial impact structures, as well as impact-produced and hydrothermally-altered lithologies. This work presents the first systematic Ti-in-quartz study of impactites and granitoid target rocks from the approximately180-kilometer-diameter, end-Cretaceous Chicxulub crater on the Yucatan Peninsula, Mexico, thereby placing new constraints on the emplacement of felsic plutons within the Maya Block in the Paleozoic, impact melt crystallization at approximately 66 Ma (million years ago), and post-impact hydrothermal overprint inside the Chicxulub crater.

Schmieder, Martin↗
DOE OSTI2026

Mapping the Residual Stress Distribution in Polycrystalline Quartz Tiger's Eye Using Raman Spectroscopy

Stress distribution maps in polycrystalline materials are needed to reveal stress pathways caused by short‐and long‐range interactions of crystallites. Stress induced changes to wavenumbers in Raman spectroscopy is a well‐known phenomenon that occurs when a crystalline material undergoes elastic strain. Using spatially resolved Raman spectroscopy, we have developed a technique to experimentally measure grain‐scale residual stresses across a sample of polycrystal quartz Tiger's Eye. The results of this technique are validated using multiple criteria, including evaluation of the residual stress map itself and the accuracy of the measurements taken. The residual map of Tiger's Eye shows striking similarity to observed characteristics of other polycrystalline residual stress distributions, revealing heterogenous areas of high and low magnitude stresses. The stress magnitudes are consistent with residual stress magnitudes previously measured from polycrystalline quartz. Characterization of Tiger's Eye quartz also revealed the geometric nature of the iron oxide inclusions, not previously observed in Tiger's Eye quartz. With this technique, we present a residual stress map of Tiger's Eye quartz that shows with accuracy a heterogeneous stress state with inter‐ and intra‐granular detail.

36 MATERIALS SCIENCE↗
DOE OSTI2024

Stressful crystal histories recorded around melt inclusions in volcanic quartz

Abstract Magma ascent and eruption are driven by a set of internally and externally generated stresses that act upon the magma. We present microstructural maps around melt inclusions in quartz crystals from six large rhyolitic eruptions using synchrotron Laue X-ray microdiffraction to quantify elastic residual strain and stress. We measure plastic strain using average diffraction peak width and lattice misorientation, highlighting dislocations and subgrain boundaries. Quartz crystals across studied magma systems preserve similar and relatively small magnitudes of elastic residual stress (mean 53–135 MPa, median 46–116 MPa) in comparison to the strength of quartz (~ 10 GPa). However, the distribution of strain in the lattice around inclusions varies between samples. We hypothesize that dislocation and twin systems may be established during compaction of crystal-rich magma, which affects the magnitude and distribution of preserved elastic strains. Given the lack of stress-free haloes around faceted inclusions, we conclude that most residual strain and stress was imparted after inclusion faceting. Fragmentation may be one of the final strain events that superimposes stresses of ~ 100 MPa across all studied crystals. Overall, volcanic quartz crystals preserve complex, overprinted deformation textures indicating that quartz crystals have prolonged deformation histories throughout storage, fragmentation, and eruption.

58 GEOSCIENCES↗
DOE OSTI2020

Simulations and Experiments Reveal Effect of Nanopores on Helium Diffusion in Quartz

The diffusion properties of noble gases in minerals are widely used to reconstruct the thermal histories of rocks. In this work, we combine density functional theory (DFT) calculations with laboratory experiments to investigate controls on helium diffusion in quartz. DFT calculations for perfect α-quartz predict substantially lower activation energies and frequency factors for helium diffusion than observed in laboratory experiments, especially in the [001] direction. These results imply that no helium could be retained in quartz at Earth surface temperatures, which conflicts with observations of partial cosmogenic 3 He retention over geologic time scales. Here, we implement a model of helium diffusion in α-quartz modulated by nanopore defects that disrupt energetically favorable diffusion pathways. In this model, we find that laboratory-determined diffusivities can be most closely reproduced when a helium atom encounters ~70 nanopore sites per million interstitial sites. The results of our model indicate that diffusion of helium in natural quartz, like other noble gases in other minerals, can be significantly modulated by extended defects.

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

Modeling Contact Angle vs. Temperature for the Quartz-Water-Decane System

Innovative approaches are needed to improve the efficiency of oil recovery technologies to meet the growing demands of fossil-fuel based energy consumption. Enhanced oil recovery (EOR) methods such as low-salinity waterflooding and chemically tuned waterflooding aim to optimize the reservoir’s wetting properties, detaching oil globules from rock surfaces and allowing easier oil flow through pore throats. This wetting behavior is commonly quantified by contact angle measurements of the rock-oil-brine interface, which have been thoroughly investigated and theorized for many systems at ambient temperatures and pressures. However, few studies exist for extending contact angle theories away from ambient conditions. In this paper, we model the contact angles of a quartz-water-decane system at elevated temperatures using the surface tension component (STC) approach. Temperature-dependent van der Waals [Lifshitz-van der Waals (LW)] interactions and hydrogen-bonding (acid-base) interactions were calculated and are incorporated into the model for the quartz-water-decane interface. Additionally, the Hough and White procedure was used to create temperature-dependent dielectric functions of quartz, water, and normal decane for calculations of Hamaker coefficients. Hamaker coefficients calculated this way are highly linear with temperature and agree well with Israelachvili’s approximation. The acid-base interactions likely contribute the most to system wettability changes. Resulting contact angles of the quartz-water-decane system shift from water-wet (16°) to slightly water-wet (57.4°) as temperature increases. The model was also successfully verified for the quartz-air-water system. Our results can be used in future studies to determine optimal injected water compositions for specific rock-oil-brine and other systems with consideration of reservoir temperature.

02 PETROLEUM↗
DOE OSTI2021

Density Functional Tight-Binding Simulations Reveal the Presence of Surface Defects on the Quartz (101)–Water Interface

Understanding the structure and reactivity of quartz–water interfaces is critical for numerous applications in the geological, environmental, and biological sciences. However, disagreements on the atomic-level structure of the interfaces between experiments and simulations are hampering our ability to predict the surface reactivity. Here, we used density functional tight-binding (DFTB)-based molecular dynamics to simulate a series of quartz (101) surfaces having different types and densities of surface defects in water and compared them with the structures determined by X-ray reflectivity measurements. The DFTB simulations are able to reproduce previous classical and quantum mechanical predictions of the pristine quartz (101)–water interface that disagree with experimental observations. To remedy this situation, a set of defective quartz surfaces having various surface silicon (Si) vacancies were built as indicated by recent experimental studies. We found that the rotation of surface [SiO 4 ] tetrahedra near Si vacancies can lead to outward displacements of Si atoms similar to those observed in the experiments. The presence of additional surface Si vacancies caused inward relaxations of terminal oxygens through the formation of hydrogen bonds. Finally, the overall results indicate that the quartz (101)–water interface may include a mixture of geminal (≡Si–(OH) 2 )- and vicinal (≡Si–OH)-type silanol groups together with the presence of surface Si vacancies.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗