Ethylene Dehydroaromatization over Ga-ZSM-5 Catalysts: Nature and Role of Gallium Speciation
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99 GENERAL AND MISCELLANEOUS↗
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Lithium Storage Mechanisms and Electrochemical Behavior of a Molybdenum Disulfide Nanoparticle Anode
This study investigates the electrochemical behavior of molybdenum disulfide (MoS 2 ) as an anode in Li-ion batteries, focusing on the extra capacity phenomenon. Employing advanced characterization methods such as in situ and ex situ X-ray diffraction, Raman spectroscopy, X-ray photoelectron spectroscopy, and transmission electron microscopy, the research unravels the complex structural and chemical evolution of MoS 2 throughout its cycling. A key discovery is the identification of a unique Li intercalation mechanism in MoS 2 , leading to the formation of reversible Li x MoS 2 phases that contribute to the extra capacity of the MoS 2 electrode. Density function theory calculations suggest the potential for overlithiation in MoS 2 , predicting Li 5 MoS 2 as the most energetically favorable phase within the lithiation–delithiation process. Additionally, the formation of a Li-rich phase on the surface of Li 4 MoS 2 is considered energetically advantageous. After the first discharge, the battery system engages in two main reactions. One involves operation as a Li-sulfur battery within the carbonate electrolyte, and the other is the reversible intercalation and deintercalation of Li in Li x MoS 2 . The latter reaction contributes to the extra capacity of the battery. The incorporation of reduced graphene oxide as a conductive additive in MoS 2 electrodes notably improves their rate capability and cycling stability.
Lithium Rich Phase↗
Atomistic origin of the entropy of melting from inelastic neutron scattering and machine learned molecular dynamics
The latent heat, L, is central to melting, but its atomic origin remains elusive. It is proportional to the entropy of fusion, ΔS fus = L/T m (T m is the melting temperature), which depends on changes of atom configurations, atom vibrations, and thermal electron excitations. Here, we combine inelastic neutron scattering and machine-learned molecular dynamics to separate ΔS fus into these components for Ge, Si, Bi, Sn, Pb, and Li. When the vibrational entropy of melting, ΔS vib , is zero, ΔS fus ≃ 1.2 kB per atom. This result provides a baseline for ΔSconfig and nearly coincides with “Richard’s Rule” of melting. The ΔSfus deviates from this value for most elements, however, and we show that this deviation originates with extra ΔS vib and extra ΔS config . These two components are correlated for positive and negative deviations from Richard’s rule – the extra ΔS config is consistently ~ 80% of ΔS vib . Our results, interpreted with potential energy landscape theory, imply a correlation between the change in the number of basins and the change in the inverse of their curvature for the melting of pure elements.
36 MATERIALS SCIENCE↗
Ocean Energy for Ocean Worlds
Energy systems generating power from ocean waves, currents, tides, and thermal and salinity gradients are being developed to power oceanographic instrumentation and autonomous vehicles in Earth’s oceans. Exploration missions enabled or extended with in-situ energy harvesting on Earth may be similar to those on extra-terrestrial ocean worlds including mapping, biogeochemical sampling, acoustic monitoring, search for building blocks of life, and physical oceanographic characterization. With the addition of ocean energy available at the point of observation, data can be collected on larger spatial and temporal scales, enabling more comprehensive missions on other worlds. Power resource characteristics (e.g. current speed, variability) will similarly need to be assessed. Earth and extra-terrestrial ocean missions share vast technical challenges including high expense, need for advanced autonomy, ability to survive in the harshest environments, and limited communications or opportunities for intervention. Marine energy systems may be the only option for in-situ generation in certain scenarios (e.g., under a thick layer of ice) or advantageous over onboard energy storage options that may interfere with the natural environment (e.g., radioisotope thermoelectric generators). This work provides an overview of existing marine energy technology pertaining to ocean observations, highlights emerging research and development and new funding and program initiatives, explores similarities in mission requirements between terrestrial and extra-terrestrial applications, and suggests innovation pathways towards enabling high-value ocean world exploration powered by ocean energy.
Cavagnaro, Robert J.↗
Pb dimerization greatly accelerates charge losses in MAPbI 3 : Time-domain ab initio analysis
Metal halide perovskites constitute a new type of semiconducting materials with long charge carrier lifetimes and efficient light-harvesting. The performance of perovskite solar cells and related devices is limited by nonradiative charge and energy losses, facilitated by defects. Combining nonadiabatic molecular dynamics and time-domain density functional theory, we demonstrate that charge losses depend strongly on the defect chemical state. By considering an extra Pb atom in CH 3 NH 3 PbI 3 , which is a common defect in lead halide perovskites, we investigate its influence on charge trapping and recombination. In a chemically inert form as a Pb interstitial, the extra Pb atom has only a mild influence on charge recombination. However, if the extra Pb atom binds to a native Pb atom to form a dimer, the charge trapping and recombination are greatly accelerated because the Pb-dimer creates a localized midgap trap state that couples strongly to the perovskite valence band edge. Holes disappear from the valence band two orders of magnitude faster than in the pristine perovskite and recombine with conduction band electrons one order of magnitude faster. The simulations identify the phonon modes involved in the nonradiative charge trapping and recombination and highlight the importance of rapid decoherence within the electronic subsystem for long carrier lifetimes. The detailed atomistic analysis of the charge trapping and recombination mechanisms enriches the understanding of defect properties and provides theoretical guidance for improving perovskite performance.
37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
Axion structure formation – II. The wrath of collapse
ABSTRACT The first paper in this series showed that quantum chromodynamic axion dark matter, as a highly correlated Bose fluid, contains extra-classical physics on cosmological scales. The source of the derived extra-classical physics is exchange–correlation interactions induced by the constraints of symmetric particle exchange and interaxion correlations from self-gravitation. The paper also showed that the impact of extra-classical physics on early structure formation is marginal, as the exchange–correlation interaction is inherently non-linear. This paper continues the study of axion structure formation into the non-linear regime, considering the case of full collapse and virialization. The N-body method is chosen to study the collapse, and its algorithms are derived for a condensed Bose fluid. Simulations of isolated gravitational collapse are performed for both Bose and cold dark matter fluids using a prototype N-body code. Unique Bose structures are found to survive even the most violent collapses. Bose post-collapse features include dynamical changes to global structures, creation of new broad sub-structures, violations of classical binding energy conditions, and new fine structures. Effective models of the novel structures are constructed and possibilities for their observation are discussed.
79 ASTRONOMY AND ASTROPHYSICS↗
Comparison of Spectroscopic Techniques for Determining the Peroxide Value of 19 Classes of Naturally Aged, Plant-Based Edible Oils
The peroxide value of edible oils is a measure of the degree of oxidation, which directly relates to the freshness of the oil sample. Several studies previously reported in the literature have paired various spectroscopic techniques with multivariate analyses to rapidly determine peroxide values using field portable and process instrumentation; those efforts presented “best-case scenarios” with oils from narrowly defined training and test sets. The purpose of this paper is to evaluate the use of near- and mid-infrared absorption and Raman scattering spectroscopies on oil samples from different oil classes, including seasonal and vendor variations, to determine which measurement technique or combination thereof is best for predicting peroxide values. Following peroxide value assays of each oil class using an established titration-based method, global and global-subset calibration models were constructed from spectroscopic data collected on the 19 oil classes used in this study. Spectra from each optical technique were used to create partial least squares regression calibration models to predict the peroxide value of unknown oil samples. A global peroxide value model based on near-infrared (8 mm optical path length) oil measurements produced the lowest RMSEP (4.9), followed by 24 mm optical path length near infrared (5.1), Raman (6.9) and 50 µm optical path length mid-infrared (7.3). However, it was determined that the Raman RMSEP resulted from chance correlations. Global peroxide value models based on low-level fusion of the NIR (8 and 24 mm optical path length) data and all infrared data produced the same RMSEP of 5.1. Global subset models, based on any of the spectroscopies and olive oil training sets from any class (pure, extra light, extra virgin), all failed to extrapolate to the non-olive oils. However, the near-infrared global subset model built on extra virgin olive oil could extrapolate to test samples from other olive oil classes. This work demonstrates the difficulty of developing a truly global method for determining peroxide value of oils.
36 MATERIALS SCIENCE↗
MOOSE Framework Meshing Enhancements to Support Reactor Analysis
MOOSE-based physics codes require an input finite element mesh on which the physics solution is calculated, reported, and transferred to other physics codes. The use of difficult-touse, external licensed software is often required to generate high quality meshes for reactor geometries. High-fidelity geometry modeling also requires elaborate tracking of groups of elements for material property assignment and output reporting which can be considerably complex for the user to identify and maintain. Under the U.S. Department of Energy Office of Nuclear Energy Advanced Modeling and Simulation (NEAMS) program, several meshingrelated enhancements have been developed for the MOOSE framework to address user challenges in creating finite element meshes for advanced reactor geometries. MOOSE mesh generators have been developed to mesh hexagonal geometries (pins, ducted assemblies, and cores) commonly found in liquid-metal cooled fast reactor concepts. The mesh generator used for hexagonal pin cells is generic for regular polygons and therefore may also be used for Cartesian pin cells. Hexagonal pin cells can be stitched into ducted assemblies, and assemblies can be stitched together into a core. The user may specify region ids, region names, and other preferences on the mesh. This control is useful for later material mapping in the MOOSE-based physics codes input. A capability was also developed for meshing rotating control drums including determination of material volume fractions in each mesh element as a function of time. Control drum meshes may be stitched to other hexagonal assemblies to create a core configuration. Additional mesh generators were developed that wrap around the hexagonal meshing capabilities and utilize “extra element integer” ID values on each element. In regular Cartesian or hexagonal assemblies or cores, the bookkeeping of element groups for both material assignment and output reporting can now be automated through assignment of pin, assembly, core, axial and depletion id values stored as extra element integers. The extra element tags on the mesh greatly speed the reactor analyst’s efforts to map materials to meshes, track depletion zones, and parse output such as axial pin power distributions. At the highest level, pin, assembly, and core mesh generators (with this reactor terminology) have also been developed to easily generate regular Cartesian and hexagonal cores, including axial extrusion. These reactor geometry builders call upon the previously mentioned capabilities to produce analysis-ready 3D meshes including material assignments. Open source mesh triangulation capabilities were also investigated for integration into the MOOSE framework to address the need for meshing the core periphery region which extends from the irregular outer assembly border to a cylindrical boundary. Options are limited due to licensing constraints, and the recommendation is pursue building a native MOOSE Delaunay triangulator routine with full functionality. Finally, a series of verification problems were performed with NEAMS physics tools. All developed capabilities will be available in the new open-source “Reactor” module of the MOOSE framework, which is accessible to any MOOSE-based NEAMS physics tool.
22 GENERAL STUDIES OF NUCLEAR REACTORS↗
Dispersion Caused by the Penetration Effect in X-ray Compressors
Chirped X-ray pulse compression is a promising approach for generating ultra-short X-ray free electron laser (XFEL) pulses. The design of X-ray pulse compressors requires the careful control of group delay dispersion (GDD), which plays a critical role in achieving optimal compression. However, the penetration dispersion of crystals and multilayers can induce an extra GDD, which may result in over-compression or under-compression. In this study, we investigate the penetration dispersion of crystals and multilayers theoretically and numerically. Our results indicate that the extra GDD induced by the penetration effect increases as the bandwidth of the rocking curve decreases. Moreover, the extra GDD is nonlinear and can be mitigated by optimizing the configuration of X-ray pulse compressors. This work provides insights into the dispersion compensation and configuration optimization of X-ray pulse compressors, which are essential for generating ultra-short XFEL pulses.
47 OTHER INSTRUMENTATION↗
Evolving Dark Sector and the Dark Dimension Scenario
String theory naturally leads to the expectation that dark energy is not stable, and may be evolving as captured by the Swampland de Sitter conjectures. Moreover, motivated by the distance conjecture, a unification of dark sector has been proposed, where the smallness of dark energy leads to one extra dimension of micron size with dark matter being the Kaluza--Klein graviton excitations in this extra dimension. We consider the natural possibility that the radius of the dark dimension varies as the dark energy decreases, leading to the variation of the dark matter mass. This correlates the decrease of the dark energy with the variation of the dark matter mass as they depend on the variations of a scalar field $ϕ$ controlling the radius of the extra dimension. A simple realization of this idea for small range of $ϕ$ is adequately captured by choosing a potential which is locally of the form $V=V_0\ {\rm exp}(-cϕ)$ and dark matter mass $m_{\rm DM}=m_0\ {\rm exp}(-c' ϕ)$ where the sign of $ϕ$ is chosen such that $c'\geq 0$ while we have two choices for the sign of $c$ depending on whether the dark dimension expands or shrinks when the dark energy dominates. We find excellent agreement with recent experimental data from DESI DR2 combined with SN measurements (from DES, Union3 or Pantheon+) and reproduces the same significance as CPL parametrization with the added benefit of providing a natural explanation for the apparent phantom behavior ($w<-1$) reported by DESI and DES based on a physical model. DESI and SN datasets independently favor non-zero values of $c'$ and $c$, respectively, both lying within the expected $\mathcal{O}(1)$ range suggested by the Swampland criteria. Moreover, our best fit value $c'\simeq 0.05 \pm 0.01$ is remarkably consistent with the experimental upper bound of $c'\lesssim 0.2$ demanded by the lack of detection of fifth force in the dark sector.
Cosmology and Nongalactic Astrophysics (astro-ph.C↗
Development of high temperature materials for solid propellant rocket nozzle applications
Evaluation of tantalum carbide-tungsten fiber composites has been completed as far as weight percent carbon additions and weight percent additions of tungsten fiber. Extensive studies were undertaken concerning Young's Modulus and fracture strength of this material. Also, in-depth analysis of the embrittling effects of the extra carbon additions on the tungsten fibers has been completed. The complete fabrication procedure for the tantalum carbide-tungsten fiber composites with extra carbon additions is given. Microprobe and metallographic studies showed the effect of extra carbon on the tungsten fibers, and evaluation of the thermal shock parameter fracture strength/Young's Modulus is included.
Manning, C. R., Jr.↗
Stabilizing Wheels For Rover Vehicle
Proposed articulated, normally-four-wheeled vehicle holds extra pair of wheels in reserve. Deployed to lengthen wheelbase on slopes, thereby making vehicle more stable, and to aid vehicle in negotiating ledge or to right vehicle if turned upside down. Extra wheels are drive wheels mounted on arms so they pivot on axis of forward drive wheels. Both extra wheels and arms driven by chains, hydraulic motors, or electric motors. Concept promises to make remotely controlled vehicles more stable and maneuverable in such applications as firefighting, handling hazardous materials, and carrying out operations in dangerous locations.
Collins, Earl R., Jr.↗
Project Freebird: An orbital transfer vehicle
Freebird is a space-based orbital transfer vehicle designed to repair and deorbit orbital assets. Freebird is based at International Space Station Alpha (ISSA) at an inclination of 51.6 deg and is capable of three types of missions: crewed and teleoperated LEO missions, and extended robotic missions. In a crewed local configuration, the vehicle can visit inclinations between 30.8 deg and 72.4 deg at altitudes close to 390 km. Adding extra fuel tanks extends this range of inclination up to 84.9 deg and down to 18.3 deg. Furthermore, removing the crew module, using the vehicle in a teleoperated manner, and operating with extra fuel tanks allows missions to polar and geosynchronous orbits. To allow for mission flexibility, the vehicle was designed in a semimodular configuration. The major system components include a crew module, a 'smart box' (which contains command, communications, guidance, and navigation equipment), a propulsion pack, extra fuel tanks, and a vehicle storage facility (VSF) for storage purposes. To minimize risk as well as development time and cost, the vehicle was designed using only proven technology or technology which is expected to be flight-qualified in time for the intended launch date of 2002. And, because Freebird carries crew and operates near the space station, it must meet or exceed the NASA reliability standard of 0.994, as well as other standard requirements for such vehicles. The Freebird program was conceived and designed as a way to provide important and currently unavailable satellite repair and replacement services of a value equal to or exceeding operational costs.
Aneses, Carlos A.↗
Space Suit Portable Life Support System Test Bed (PLSS 1.0) Development and Testing
A multi-year effort has been carried out at NASA-JSC to develop an advanced extra-vehicular activity Portable Life Support System (PLSS) design intended to further the current state of the art by increasing operational flexibility, reducing consumables, and increasing robustness. Previous efforts have focused on modeling and analyzing the advanced PLSS architecture, as well as developing key enabling technologies. Like the current International Space Station Extra-vehicular Mobility Unit PLSS, the advanced PLSS comprises three subsystems required to sustain the crew during extra-vehicular activity including the Thermal, Ventilation, and Oxygen Subsystems. This multi-year effort has culminated in the construction and operation of PLSS 1.0, a test bed that simulates full functionality of the advanced PLSS design. PLSS 1.0 integrates commercial off the shelf hardware with prototype technology development components, including the primary and secondary oxygen regulators, Ventilation Subsystem fan, Rapid Cycle Amine swingbed carbon dioxide and water vapor removal device, and Spacesuit Water Membrane Evaporator heat rejection device. The overall PLSS 1.0 test objective was to demonstrate the capability of the Advanced PLSS to provide key life support functions including suit pressure regulation, carbon dioxide and water vapor removal, thermal control and contingency purge operations. Supplying oxygen was not one of the specific life support functions because the PLSS 1.0 test was not oxygen rated. Nitrogen was used for the working gas. Additional test objectives were to confirm PLSS technology development components performance within an integrated test bed, identify unexpected system level interactions, and map the PLSS 1.0 performance with respect to key variables such as crewmember metabolic rate and suit pressure. Successful PLSS 1.0 testing completed 168 test points over 44 days of testing and produced a large database of test results that characterize system level and component performance. With the exception of several minor anomalies, the PLSS 1.0 test rig performed as expected; furthermore, many system responses trended in accordance with pre-test predictions.
Watts, Carly↗
Regolith Advanced Surface Systems Operations Robot (RASSOR)
Regolith is abundant on extra-terrestrial surfaces and is the source of many resources such as oxygen, hydrogen, titanium, aluminum, iron, silica and other valuable materials, which can be used to make rocket propellant, consumables for life support, radiation protection barrier shields, landing pads, blast protection berms, roads, habitats and other structures and devices. Recent data from the Moon also indicates that there are substantial deposits of water ice in permanently shadowed crater regions and possibly under an over burden of regolith. The key to being able to use this regolith and acquire the resources, is being able to manipulate it with robotic excavation and hauling machinery that can survive and operate in these very extreme extra-terrestrial surface environments. In addition, the reduced gravity on the Moon, Mars, comets and asteroids poses a significant challenge in that the necessary reaction force for digging cannot be provided by the robot's weight as is typically done on Earth. Space transportation is expensive and limited in capacity, so small, lightweight payloads are desirable, which means large traditional excavation machines are not a viable option. A novel, compact and lightweight excavation robot prototype for manipulating, excavating, acquiring, hauling and dumping regolith on extra-terrestrial surfaces has been developed and tested. Lessons learned and test results will be presented including digging in a variety of lunar regolith simulant conditions including frozen regolith mixed with water ice.
Mueller, Robert P.↗
Autonomous Byte Stream Randomizer
Net-centric networking environments are often faced with limited resources and must utilize bandwidth as efficiently as possible. In networking environments that span wide areas, the data transmission has to be efficient without any redundant or exuberant metadata. The Autonomous Byte Stream Randomizer software provides an extra level of security on top of existing data encryption methods. Randomizing the data s byte stream adds an extra layer to existing data protection methods, thus making it harder for an attacker to decrypt protected data. Based on a generated crypto-graphically secure random seed, a random sequence of numbers is used to intelligently and efficiently swap the organization of bytes in data using the unbiased and memory-efficient in-place Fisher-Yates shuffle method. Swapping bytes and reorganizing the crucial structure of the byte data renders the data file unreadable and leaves the data in a deconstructed state. This deconstruction adds an extra level of security requiring the byte stream to be reconstructed with the random seed in order to be readable. Once the data byte stream has been randomized, the software enables the data to be distributed to N nodes in an environment. Each piece of the data in randomized and distributed form is a separate entity unreadable on its own right, but when combined with all N pieces, is able to be reconstructed back to one. Reconstruction requires possession of the key used for randomizing the bytes, leading to the generation of the same cryptographically secure random sequence of numbers used to randomize the data. This software is a cornerstone capability possessing the ability to generate the same cryptographically secure sequence on different machines and time intervals, thus allowing this software to be used more heavily in net-centric environments where data transfer bandwidth is limited.
Paloulian, George K.↗
Direct Measurement of Dust Attenuation in z approx. 1.5 Star-Forming Galaxies from 3D-HST: Implications for Dust Geometry and Star Formation Rates
The nature of dust in distant galaxies is not well understood, and until recently few direct dust measurements have been possible. We investigate dust in distant star-forming galaxies using near-infrared grism spectra of the 3D-HST survey combined with archival multi-wavelength photometry. These data allow us to make a direct comparison between dust towards star-forming regions (measured using Balmer decrements) and the integrated dust properties (derived by comparing spectral energy distributions [SEDs] with stellar population and dust models) for a statistically significant sample of distant galaxies. We select a sample of 163 galaxies between 1.36< or = z< or = 1.5 with H(alpha) SNR > or = 5 and measure Balmer decrements from stacked spectra. First, we stack spectra in bins of integrated stellar dust attenuation, and find that there is extra dust extinction towards star-forming regions (AV,HII is 1.81 times the integrated AV, star), though slightly lower than found for low-redshift starburst galaxies. Next, we stack spectra in bins of specific star formation rate (log sSFR), star formation rate (log SFR), and stellar mass (logM∗). We find that on average AV,HII increases with SFR and mass, but decreases with increasing sSFR. The amount of extra extinction also decreases with increasing sSFR and decreasing stellar mass. Our results are consistent with the two-phase dust model - in which galaxies contain both a diffuse and a stellar birth cloud dust component - as the extra extinction will increase once older stars outside the star-forming regions become more dominant. Finally, using our Balmer decrements we derive dust-corrected H(alpha) SFRs, and find evidence that SED fitting produces incorrect SFRs if very rapidly declining SFHs are included in the explored parameter space. Subject headings: dust, extinction- galaxies: evolution- galaxies: high-redshift
Direct↗
Improving 7-Day Forecast Skill by Assimilation of Retrieved AIRS Temperature Profiles
We conducted a new set of Data Assimilation Experiments covering the period January 1 to February 29, 2016 using the GEOS-5 DAS. Our experiments assimilate all data used operationally by GMAO (Control) with some modifications. Significant improvement in Global and Southern Hemisphere Extra-tropical 7-day forecast skill was obtained when: We assimilated AIRS Quality Controlled temperature profiles in place of observed AIRS radiances, and also did not assimilate CrISATMS radiances, nor did we assimilate radiosonde temperature profiles or aircraft temperatures. This new methodology did not improve or degrade 7-day Northern Hemispheric Extra-tropical forecast skill. We are conducting experiments aimed at further improving of Northern Hemisphere Extra-tropical forecast skill.
AIRS Temperature Profiles↗