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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 829 records · Page 46
All sourcesNASA NTRSDOE OSTI
NASA NTRS2001

Extrapolation of the dna fragment-size distribution after high-dose irradiation to predict effects at low doses

The patterns of DSBs induced in the genome are different for sparsely and densely ionizing radiations: In the former case, the patterns are well described by a random-breakage model; in the latter, a more sophisticated tool is needed. We used a Monte Carlo algorithm with a random-walk geometry of chromatin, and a track structure defined by the radial distribution of energy deposition from an incident ion, to fit the PFGE data for fragment-size distribution after high-dose irradiation. These fits determined the unknown parameters of the model, enabling the extrapolation of data for high-dose irradiation to the low doses that are relevant for NASA space radiation research. The randomly-located-clusters formalism was used to speed the simulations. It was shown that only one adjustable parameter, Q, the track efficiency parameter, was necessary to predict DNA fragment sizes for wide ranges of doses. This parameter was determined for a variety of radiations and LETs and was used to predict the DSB patterns at the HPRT locus of the human X chromosome after low-dose irradiation. It was found that high-LET radiation would be more likely than low-LET radiation to induce additional DSBs within the HPRT gene if this gene already contained one DSB.

NASA Discipline Radiation Health↗
DOE OSTI2023

Local-scale panmixia in the lichenized fungus Xanthoria parietina contrasts with substantial genetic structure in its Trebouxia photobionts

Microsatellite markers can provide valuable information about gene flow and population history. We developed and tested new microsatellites for the nitrophilic lichenized fungus Xanthoria parietina and studied its genetic diversity and structure within the urban area of Munich, Bavaria. We compared its local genetic pattern with that of its photobiont partner Trebouxia decolorans, for which existing microsatellites were applied. For comparison, a reference site with clean air was included in the sampling. We found support for three genetic clusters in the fungus X. parietina, which occurred intermingled in collecting sites. There was a high degree of admixture within fungal populations and individuals, and analysis of molecular variance revealed a lack of population structure in the mycobiont. The Trebouxia photobiont, in contrast, exhibited structured populations which grouped into two to five genetic clusters, and individuals showed less admixture than in the mycobiont. This indicates that the two lichen partners differ in their ability to move around in the landscape. The microsatellite markers we report are polymorphic and are suitable for population genetic studies.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2025

Climatic and Socioeconomic Drivers of Water Use and Their Spatio‐Temporal Patterns for Small and Mid‐Sized Cities in the Contiguous United States

This study explores the drivers of urban water use and their spatial-temporal patterns in 142 small and mid-sized cities across the Contiguous United States (CONUS) by analyzing the data directly collected from these cities and using advanced machine learning techniques. We identify five distinguished clusters across CONUS, each showing unique trends of the impact of drivers on water use. We find that socioeconomic factors significantly influence water use in eastern and southwestern cities, while climatic variables such as precipitation and temperature range dominate in central and northwestern regions. Temporal analysis reveals the impacts of major socioeconomic and climatic disruptions on urban water use in the period 2011–2021, including the COVID lockdown, the rapid growth of data centers, and the drought of 2012. In addition, our analysis suggests that economic growth in small and mid-sized US cities continues to be accompanied by rising water use, contrasting with the opposite trend observed in large cities in prior studies. This implies that as smaller cities develop, their water use may increase above current levels until incomes reach a higher threshold, highlighting the need to improve water use efficiency. This study also presents useful insights for developing effective water demand management strategies in response to climatic variability and socioeconomic growth in small and mid-sized cities.

54 ENVIRONMENTAL SCIENCES↗
NASA NTRS1995

Effect of Stacking Faults on the X-Ray Diffraction Profiles of Beta-SiC Powders

X-ray diffraction patterns or beta-SiC (3C or the cubic polytype or sic) powders often exhibit an additional peak at d = 0.266 nm, high background intensity around the (111) peak, and relative intensities for peaks which differ from those predicted from the crystal structure. Computer simulations were used to show that all these features are due to stacking faults in the powders and not due to the presence of other polytypes in the powders. Such simulations allow diffraction patterns to be generated for different types, frequencies, and spatial distribution or faults. Comparison of the simulation results to the XRD data indicates that the B-SiC particles consist either of heavily faulted clusters distributed irregularly between regions that have only occasional faults or twins, or the powders consist of two types of particles with different populations of faults: those with a high density of faults and those with only twins or occasional faults. Additional information is necessary to determine which description is correct. However, the simulation results can be used to rule out certain fault configurations.

Pujar, Vijay V.↗
NASA NTRS2011

The Solar Wind as a Magnetofluid Turbulence Laboratory

The solar wind is the Sun's exosphere. As the solar atmosphere expands into interplanetary space, it is accelerated and heated. Data from spacecraft located throughout the heliosphere have revealed that this exosphere has velocities of several hundred kilometers/sec, densities at Earth orbit of about 5 particles/cu cm, and an entrained magnetic field that at Earth orbit that is about 5 10-5 Gauss. A fascinating feature of the solar wind is that the magnetic field fluctuates in a way that is highly reminiscent of "Alfven waves, i.e., the fluctuating magnetic fields are more-or-less aligned with fluctuations in the velocity of the plasma and, with proper normalization, have approximately equal magnitudes. The imperfect (observed) alignment leads to a variety of complex interactions. In many respects, the flow patterns appear to be an example of fully developed magneto fluid turbulence. Recently, the dissipation range of this turbulence has been studied using search coil magnetometer data from the STAFF instrument on the four Cluster spacecraft. I will attempt to give an overview of selected properties of this large-scale and small-scale turbulence.

Goldstein, Melvyn L.↗
NASA NTRSDate not supplied

Trace Elemental Abundances in Calcium-Aluminum-Rich Inclusions in CV Chondrites

Introduction: Calcium-aluminum-rich inclusions (CAIs), are the first formed solids that define the age of the Solar System [1,2]. CAIs are thought to have condensed from nebular gas [3,4] within the first <1 Ma of Solar System formation [5,6]. CAIs have experienced numerous early Solar System processes including condensation, evaporation, melting, recrystallization, and aqueous alteration [e.g., 7]. The chemical, mineralogical, and textural diversity among CAIs results from a range of chemical and physical processes recorded during nebular and parent body epoch. This study aims to explore the mineralogical, textural, and chemical compositions of CAIs including the trace elemental abundances in CAI phases to determine the early Solar System processes recorded in them. Samples and Analytical Methods: We analyzed one CAI each from CV3 chondrites Northwest Africa (NWA) 5508 designated as ‘Saguaro’, and Northwest Africa (NWA) 12772 designated as ‘Hoopoe’. Back-scatter electron (BSE) images were collected using a Phenom XL scanning electron microscope (SEM) at the Lunar and Planetary Institute (LPI) and the JEOL JXA-8530F electron probe microanalyzer (EPMA) at Johnson Space Center (JSC)-NASA. Additionally, energy dispersive X-ray spectrometry (EDS) elemental maps of select areas for these samples were collected using a 15.0kV beam energy and a 40µA emission current. Using the EPMA, wavelength-dispersive X-ray spectroscopy (WDS) quantitative data were collected. In-situ trace element measurements for both CAIs were determined at JSC-NASA using a Photon Machines 193nm laser ablation system and a Thermo-Scientific Element-XR inductively coupled plasma mass spectrometer (ICP-MS). Analyses consisted of 30s ablations at 10Hz, spot sizes of 20-25µm, and a fluence of 6.0 J/cm2 for anorthite and melilite, and a 3.5 J/cm2 fluence for all other phases. NIST612 was used to correct for instrument drift, while BHVO-2g was used as a primary calibration standard. BCR-2g and in-house mineral standards were regularly measured as unknowns to ensure accuracy. Results: Saguaro is a coarse-grained CAI, ~11 x 6 mm in dimensions. Saguaro contains spinel, Al-rich pyroxene, anorthite, Mg-rich melilite, and minor perovskite in its interior and is therefore classified as a Type B CAI. Individual melilite grains shows normal compositional zoning with an Ak content ranging from ~24 to 54 with no apparent trend from the core to the edge of the CAI. The spinel appears euhedral and occurs both as clusters and as spinel palisades [8]. Two rim sequences surround most of the sample: the inner rim being a Wark-Lovering (WL) rim (~10-35 µm) containing pyroxene, spinel, and melilite (or anorthite), and the outer rim is a finer-grained, thicker (~100 µm), accretionary rim (Fig. 1). The mineral phases in Saguaro record an overall flat REE pattern with an average negative Eu anomaly in pyroxene, and an average positive Eu anomaly in anorthite and melilite respectively. Anorthite, melilite, and pyroxene have a minor depletion in Tm (Fig. 2). The Hoopoe CAI is a compact, coarse-grained ~6 × 4 mm in size. The major mineralogy includes hibonite, spinel, melilite, anorthite, and perovskite. Therefore, it is classified as a compact transitional type A and B. (?)zoning was observed in some hibonites. Individual melilite grains show both reverse and normal zoning, where the Ak content ranges from ~6- to 28. Melilite shows two distinct textures. One texture consisted of smooth melilite that appeared homogenous, while the second appeared to consist of many fine fractures. The spinel also often appears clustered. The WL-rim sequence surrounding Hoopoe is ~25 µm thick and composed of spinel, perovskite, hibonite, and melilite/anorthite. It is then partially surrounded by an outer accretionary rim (~75µm). Like before, refractory metal nuggets appeared concentrated near the WL rims. Other metal assemblages rich in Fe and Ni were also observed. All major mineral phases in Hoopoe display relatively flat REE patterns, except for varying Eu and Tm between phases (Fig. 2). There is a prominent negative Eu anomaly in perovskite and an average positive Eu anomaly in spinel, anorthite, and hibonite respectively (Fig. 2, 3). The mixed phases along the rim of the CAI also display a negative Eu anomaly, and all phases the CAI were depleted in Pb. Discussion: The CV3 CAIs analyzed in this study were classified based on their mineralogy and textures into Type A versus Type B CAIs [10]. Hibonite appears to be pseudomorphically replacing the spinel, (i.e., is hibonite in composition, but appears in the shape of spinel). Spinel palisades. The presence of spinel palisades present in Saguaro are consistent with the melting and recrystallization experienced by this CAI. Trace elemental analyses. Saguaro and Hoopoe display similar trace element patterns to each other, with both appearing generally flat, with anomalies in Eu, and Tm. Melilite and anorthite display positive Eu anomalies in both CAIs, in addition to the hibonite in Hoopoe (Fig. 2). The phases that are depleted in Eu are pyroxene and perovskite in both Saguaro and Hoopoe, respectively (Fig. 3). Given that Eu is volatile in reducing environments [11], this could possibly indicate reducing conditions at the time anorthite and melilite crystallized, with the gas they formed from containing Eu. As these CAIs continued to form, this gas as a result would become depleted in Eu. This also could be supported by the propensity of anorthite and melilite to take up Eu from its surroundings and incorporate it into their structure [12]. In addition, analyzing the assemblage of the phases in the Saguaro, melilite and anorthite (Eu enriched) often surround the pyroxene (Eu depleted) as they are crystallized. This intergrowth of phases and the proximity of the phases would support that the Eu is being incorporated into some phases, preventing it from incorporating into other. Trace elemental analyses of the CAI rims will be evaluated in more detail, as they are complicated by the transient signal being composed of a mixture of mineral phases. Broadly, however, the patterns in the rims of both CAIs are comparable to each other, and for Hoopoe, to the mixed phase patterns in the core (Fig. 3). Other studies have found that CAI rims can be depleted in Ce and Yb [13], however we did not observe these anomalies in the two CAIs discussed here. Given their similarity, the trace elemental analyses of the mixed interior (i.e. core) and rim phases could be interpreted as forming from similar, if not the same, reservoirs. The REE abundance between the rim and core of Hoopoe are also similar, indicating they may have formed from a gas of the same or similar composition. Acknowledgments: We thank the ASU Center for Meteorite Studies for loaning the samples used in this work and Tabb Prissel for his assistance with the analysis. Mouti Al-Hashimi thanks Sam Crossley and Cyrena Goodrich for their help with the LPI SEM training. This work was supported by the LPI Summer Intern Program in Planetary Science and the LPI Cooperative Agreement. References: [1] Connelly J.N. (2012) Science, 338, 651-655. [2] MacPherson G. J. (2014) Treatise on Geochem., 2, 139-179. [3] Grossman L. (1972) GCA, 36, 597-619. [4] Ebel, D.S. (2006) Meteorites and the Early Solar System II (D. S. Lauretta & H. Y. McSween, Eds.) 253-277. [5] MacPherson G. J. (2012) Earth Planet. Sci. Lett., 331-332, 43-54. [6] MacPherson G.J. (2017) GCA, 201, 65-82. [7] Krot A.N. (1995) Meteoritics & Planet. Sci., 30, 748-775. [8] Wark and Lovering (1982) GCA, 46, 2595-2607. [9] Palme H. and Jones A. (2003) Treatise on Geochemistry (H. D. Holland and K. K. Turekian Eds.), 1, 41-61. [10] Grossman L. (1980) Ann. Rev. Earth Planet. Sci., 8, 559-608. [11] Floss C. et al. (1996) GCA, 60, 1975-1997. [12] Mason B. and Martin P. M. (1974) Earth Planet. Sci. Lett., 22, 141-144. [13] Wark B. and Boynton W. V. (2001) Meteoritics & Planet. Sci., 36, 1135-1166.

X Mouti↗
DOE OSTI2013

IMPLICATIONS OF RAPID CORE ROTATION IN RED GIANTS FOR INTERNAL ANGULAR MOMENTUM TRANSPORT IN STARS

Core rotation rates have been measured for red giant stars using asteroseismology. These data, along with helioseismic measurements and open cluster spin-down studies, provide powerful clues about the nature and timescale for internal angular momentum transport in stars. We focus on two cases: the metal-poor red giant KIC 7341231 ({sup O}tto{sup )} and intermediate-mass core helium burning stars. For both, we examine limiting case studies for angular momentum coupling between cores and envelopes under the assumption of rigid rotation on the main sequence. We discuss the expected pattern of core rotation as a function of mass and radius. In the case of Otto, strong post-main-sequence coupling is ruled out and the measured core rotation rate is in the range of 23-33 times the surface value expected from standard spin-down models. The minimum coupling timescale (0.17-0.45 Gyr) is significantly longer than that inferred for young open cluster stars. This implies ineffective internal angular momentum transport in early first ascent giants. By contrast, the core rotation rates of evolved secondary clump stars are found to be consistent with strong coupling given their rapid main-sequence rotation. An extrapolation to the white dwarf regime predicts rotation periods between 330 and 0.0052 days, depending on mass and decoupling time. We identify two key ingredients that explain these features: the presence of a convective core and inefficient angular momentum transport in the presence of larger mean molecular weight gradients. Observational tests that can disentangle these effects are discussed.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2024

Fractal analysis on Ag 2 O thin film using a data-driven approach

The synthesis of fractal Ag oxide (Ag 2 O) on the surface of Ag thin film has been achieved at room temperature by using Synchrotron X-ray irradiation. We have performed an automated quantitative analysis of a batch of 1879 fractal Ag 2 O patterns in a scanning electron microscopy (SEM) image within a radius of 2000 mm outward from the center of the X-ray beam. The morphology is similar to that of the diffusion-limited cluster aggregation (DLCA) model. The fractal dimension (D) of Ag 2 O is between 1.7 and 1.5 from the center to the edge. The area distribution density of fractal Ag 2 O follows a quadratic function with radius R. It is found that the branches’ number of fractal Ag 2 O is a key factor affecting the fractal dimension. The more branches the fractal has, the greater the D is. This is the first time that Ag fractal has been investigated by combining automated data analysis methods with batch experimental data. This data-driven approach provides a new research perspective for rationally regulating materials’ fractal morphology and performance.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Properties of protein unfolded states suggest broad selection for expanded conformational ensembles

Much attention is being paid to conformational biases in the ensembles of intrinsically disordered proteins. However, it is currently unknown whether or how conformational biases within the disordered ensembles of foldable proteins affect function in vivo. Recently, we demonstrated that water can be a good solvent for unfolded polypeptide chains, even those with a hydrophobic and charged sequence composition typical of folded proteins. These results run counter to the generally accepted model that protein folding begins with hydrophobicity-driven chain collapse. Here we investigate what other features, beyond amino acid composition, govern chain collapse. We found that local clustering of hydrophobic and/or charged residues leads to significant collapse of the unfolded ensemble of pertactin, a secreted autotransporter virulence protein from Bordetella pertussis , as measured by small angle X-ray scattering (SAXS). Sequence patterns that lead to collapse also correlate with increased intermolecular polypeptide chain association and aggregation. Crucially, sequence patterns that support an expanded conformational ensemble enhance pertactin secretion to the bacterial cell surface. Similar sequence pattern features are enriched across the large and diverse family of autotransporter virulence proteins, suggesting sequence patterns that favor an expanded conformational ensemble are under selection for efficient autotransporter protein secretion, a necessary prerequisite for virulence. More broadly, we found that sequence patterns that lead to more expanded conformational ensembles are enriched across water-soluble proteins in general, suggesting protein sequences are under selection to regulate collapse and minimize protein aggregation, in addition to their roles in stabilizing folded protein structures.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2014

Massive gravity wrapped in the cosmic web

We study how the filamentary pattern of the cosmic web changes if the true gravity deviates from general relativity (GR) on a large scale. The f(R) gravity, whose strength is controlled to satisfy the current observational constraints on the cluster scale, is adopted as our fiducial model and a large, high-resolution N-body simulation is utilized for this study. By applying the minimal spanning tree algorithm to the halo catalogs from the simulation at various epochs, we identify the main stems of the rich superclusters located in the most prominent filamentary section of the cosmic web and determine their spatial extents per member cluster to be the degree of their straightness. It is found that the f(R) gravity has the effect of significantly bending the superclusters and that the effect becomes stronger as the universe evolves. Even in the case where the deviation from GR is too small to be detectable by any other observables, the degree of the supercluster straightness exhibits a conspicuous difference between the f(R) and the GR models. Our results also imply that the supercluster straightness could be a useful discriminator of f(R) gravity from the coupled dark energy since it is shown to evolve differently between the two models. As a final conclusion, the degree of the straightness of the rich superclusters should provide a powerful cosmological test of large scale gravity.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2021

Spin dynamics of the antiferromagnetic Heisenberg model on a kagome bilayer

We research the spin dynamics of a classical Heisenberg antiferromagnet with nearest-neighbor interactions on a quasi-two-dimensional kagome bilayer. This geometrically frustrated lattice consists of two kagome layers connected by a triangular-lattice linking layer. By combining Monte Carlo with precessional spin dynamics simulations, we compute the dynamical structure factor of the classical spin liquid in the kagome bilayer and investigate the thermal and dilution effects. While the low-frequency and long-wavelength dynamics of the cooperative paramagnetic phase is dominated by spin diffusion, weak magnon excitations persist at higher energies, giving rise to the half-moon pattern in the dynamical structure factor. In the presence of spin vacancies, the dynamical properties of the diluted system can be understood within the two-population picture. The spin diffusion of the “correlated” spin clusters is mainly driven by the zero-energy weather-vane modes, giving rise to an autocorrelation function that decays exponentially with time. On the other hand, the diffusive dynamics of the quasifree “orphan” spins leads to a distinctive longer-time power-law tail in the autocorrelation function. We discuss the implications of our work for the glassy behaviors observed in the archetypal frustrated magnet SrCr 9p Ga 12-9 pO 19 (SCGO).

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2021

Long Short-Term Memory Networks for Pattern Recognition of Synthetical Complete Earthquake Catalog

Exploring the spatiotemporal distribution of earthquake activity, especially earthquake migration of fault systems, can greatly to understand the basic mechanics of earthquakes and the assessment of earthquake risk. By establishing a three-dimensional strike-slip fault model, to derive the stress response and fault slip along the fault under regional stress conditions. Our study helps to create a long-term, complete earthquake catalog. We modelled Long-Short Term Memory (LSTM) networks for pattern recognition of the synthetical earthquake catalog. The performance of the models was compared using the mean-square error (MSE). Our results showed clearly the application of LSTM showed a meaningful result of 0.08% in the MSE values. Our best model can predict the time and magnitude of the earthquakes with a magnitude greater than Mw = 6.5 with a similar clustering period. These results showed conclusively that applying LSTM in a spatiotemporal series prediction provides a potential application in the study of earthquake mechanics and forecasting of major earthquake events.

58 GEOSCIENCES↗
DOE OSTI2022

Pattern formation and flocking for particles near the jamming transition on resource gradient substrates

Here, we numerically examine a bidisperse system of active and passive particles coupled to a resource substrate. The active particles deplete the resource at a fixed rate and move toward regions with higher resources, while all of the particles interact sterically with each other. We show that at high densities, this system exhibits a rich variety of pattern-forming phases along with directed motion or flocking as a function of the relative rates of resource absorption and consumption as well as the active to passive particle ratio. These include partial phase separation into rivers of active particles flowing through passive clusters, strongly phase separated states where the active particles induce crystallization of the passive particles, mixed jammed states, and fluctuating mixed fluid phases. For higher resource recovery rates, we demonstrate that the active particles can undergo motility-induced phase separation, while at high densities, there can be a coherent flock containing only active particles or a solid mixture of active and passive particles. The directed flocking motion typically shows a transient in which the flow switches among different directions before settling into one direction, and there is a critical density below which flocking does not occur. We map out the different phases as function of system density, resource absorption and recovery rates, and the ratio of active to passive particles.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2021

Ce IV 70 oxosulfate rings, frameworks, supramolecular assembly and redox activity

M IV molecular oxo-clusters (M=Zr, Hf, Ce, Th, U, Np, Pu) are prolific in bottoms-up material design, catalysis, and elucidating reaction pathways in nature and in synthesis. Here we introduce Ce 70 , a wheel-shaped oxo-cluster, [Ce IV 70 -(OH) 36 (O) 64 (SO 4 ) 60 (H 2 O) 10 ] 4- . Ce 70 crystallizes into intricate high pore volume frameworks with divalent transition metals and Ce-monomer linkers. Eight crystal-structures feature four framework types in which the Ce 70 -rings are linked as propellers, in offset-stacks, in a tartan pattern, and as isolated rings. In this work, small-angle X-ray scattering of Ce 70 dissolved in butylamine, with and without added cations (Ce IV , alkaline earths, Mn II ), shows the metals‘ differentiating roles in ring linking, leading to supramolecular assemblies. The large acidic pores and abundant terminal sulfates provide ion-exchange behavior, demonstrated with U IV and Nd III . Frameworks featuring Ce III/IV -monomer linkers demonstrate both oxidation and reduction. Furthermore, this study opens the door to mixed-metal, highly porous framework catalysts, and new clusters for metal-organic framework design.

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

From classical to quantum dynamics of atomic and ionic species interacting with graphene and its analogue

Graphene and its analogues offer a broad range of application opportunities for (opto)-electronics, sensing, catalysis, phase separation, energy conversion and storage, etc. Engineering graphene properties often relies on its controllable functionalization, defect formation and patterning, and reactive gas etching. In this chapter, we survey the dynamics of graphene using classical and quantum-classical dynamics methods. We discuss the reactivity, scattering, and transmission of atomic and ionic species including Ar cluster ion, H/D, and H+/D+ on graphene flakes of various sizes, focusing on the atomic-scale motion and energy dissipation pathways involved in forming and breaking covalent bonding. Discussions on the nuclear quantum effects of light species, the effects of isotopic substitution, and the methodologies for such modeling are also included.

Garashchuk, Sofiya V.↗
DOE OSTI2018

Crystal structure of vardenafil hydrochloride trihydrate, C 23 H 33 N 6 O 4 SCl (H 2 O) 3

The crystal structure of vardenafil hydrochloride trihydrate has been solved and refined using synchrotron X-ray powder diffraction data, and optimized using density functional techniques. Vardenafil hydrochloride trihydrate crystallizes in space group C 2/ c (#15) with a = 34.78347(16), b = 11.56752(4), c = 14.69308(5) Å, β = 93.3410(4), V = 5901.839(30) Å 3 , and Z = 8. The fused ring system and the phenyl ring are nearly co-planar; the interplanar angle between them is 6.0°. Two intramolecular hydrogen bonds help determine this conformation. These planes stack along the c -axis. The side chains of these ring systems have a large U iso and are neighbors in the stacks. Along the a -axis, these stacks are separated by hydrophilic layers of chloride, water molecules, and the positively charged nitrogen atoms of the vardenafil cation. Hydrogen bonds are prominent in the crystal structure. The protonated nitrogen atom forms a strong hydrogen bond to the chloride anion. The water molecules form a hexagon, making hydrogen bonds with themselves, as well as the C1 and a ring nitrogen atom. These discrete hydrogen bonds form a cluster, and there is no extended hydrogen bond network. There are many C–H&ctdot;Cl, C–H&ctdot;O, and C–H&ctdot;N hydrogen bonds, which (although individually weak) contribute significantly to the crystal energy. The powder pattern is included in the Powder Diffraction File™ as entry 00-066-1620.

Wheatley, Austin M.↗
DOE OSTI2021

Ultrafast optical melting of trimer superstructure in layered 1T′-TaTe2

Abstract Quasi-two-dimensional transition-metal dichalcogenides are a key platform for exploring emergent nanoscale phenomena arising from complex interactions. Access to the underlying degrees-of-freedom on their natural time scales motivates the use of advanced ultrafast probes sensitive to self-organised atomic-scale patterns. Here, we report the ultrafast investigation of TaTe 2 , which exhibits unique charge and lattice trimer order characterised by a transition upon cooling from stripe-like chains into a (3 × 3) superstructure of trimer clusters. Utilising MeV-scale ultrafast electron diffraction, we capture the photo-induced TaTe 2 structural dynamics – exposing a rapid ≈ 1.4 ps melting of its low-temperature ordered state followed by recovery via thermalisation into a hot cluster superstructure. Density-functional calculations indicate that the initial quench is triggered by intra-trimer Ta charge transfer which destabilises the clusters, unlike melting of charge density waves in other TaX 2 compounds. Our work paves the way for further exploration and ultimately rapid optical and electronic manipulation of trimer superstructures.

36 MATERIALS SCIENCE↗
DOE OSTI2012

A photoelectron spectroscopy and ab initio study of B21-: Negatively charged boron clusters continue to be planar at 21

The structures and chemical bonding of the B21- cluster have been investigated by a combined photoelectron spectroscopy and ab initio study. The photoelectron spectrum at 193 nm revealed a very high adiabatic electron binding energy of 4.38 eV for B21- and a congested spectral pattern. Extensive global minimum searches were conducted using two different methods, followed by high-level calculations of the low-lying isomers. The global minimum of B21- was found to be a quasiplanar structure with the next low-lying planar isomer only 1.9 kcal/mol higher in energy at the CCSD(T)/6-311-G* level of theory. The calculated vertical detachment energies for the two isomers were found to be in good agreement with the experimental spectrum, suggesting that they were both present experimentally and contributed to the observed spectrum. Chemical bonding analyses showed that both isomers consist of a 14-atom periphery, which is bonded by classical two-center two-electron bonds, and seven interior atoms in the planar structures. A localized two-center two-electron bond is found in the interior of the two planar isomers, in addition to delocalized multi-center σ and π bonds. The structures and the delocalized bonding of the two lowest lying isomers of B21- were found to be similar to those in the two lowest energy isomers in B19-.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗