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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 1,405 records · Page 78
All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Operando Bragg Coherent Diffraction Imaging of LiNi 0.8 Mn 0.1 Co 0.1 O 2 Primary Particles within Commercially Printed NMC811 Electrode Sheets

Due to complex degradation mechanisms, disparities between the theoretical and practical capacities of lithium-ion battery cathode materials persist. Specifically, Ni-rich chemistries such as LiNi 0.8 Mn 0.1 Co 0.1 O 2 (or NMC811) are one of the most promising choices for automotive applications; however, they continue to suffer severe degradation during operation that is poorly understood, thus challenging to mitigate. Here in this paper we use operando Bragg coherent diffraction imaging for 4D analysis of these mechanisms by inspecting the individual crystals within primary particles at various states of charge (SoC). Although some crystals were relatively homogeneous, we consistently observed non-uniform distributions of inter- and intracrystal strain at all measured SoC. Pristine structures may already possess heterogeneities capable of triggering crystal splitting and subsequently particle cracking. During low-voltage charging (2.7–3.5 V), crystal splitting may still occur even during minimal bulk deintercalation activity; and during discharging, rotational effects within parallel domains appear to be the precursor for the nucleation of screw dislocations at the crystal core. Ultimately, this discovery of the central role of crystal grain splitting in the charge/discharge dynamics may have ramifications across length scales that affect macroscopic performance loss during real-world battery operation.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
NASA NTRS2014

Regional Characteristics of the Relationship Between Columnar AOD and Surface PM2.5: Application of Lidar Aerosol Extinction Profiles over Baltimore-Washington Corridor During DISCOVER-AQ

The first field campaign of DISCOVER-AQ (Deriving Information on Surface conditions from COlumn and VERtically resolved observations relevant to Air Quality) took place in July 2011 over Baltimore-Washington Corridor (BWC). A suite of airborne remote sensing and in-situ sensors was deployed along with ground networks for mapping vertical and horizontal distribution of aerosols. Previous researches were based on a single lidar station because of the lack of regional coverage. This study uses the unique airborne HSRL (High Spectral Resolution Lidar) data to baseline PM2.5 (particulate matter of aerodynamic diameter less than 2.5 μm) estimates and applies to regional air quality with satellite AOD (Aerosol Optical Depth) retrievals over BWC (∼6500 sq. km). The linear approximation takes into account aerosols aloft above AML (Aerosol Mixing Layer) by normalizing AOD with haze layer height (i.e., AOD/HLH). The estimated PM2.5 mass concentrations by HSRL AOD/HLH are shown within 2 RMSE (Root Mean Square Error ∼9.6 μg/cu. m) with correlation ∼0.88 with the observed over BWC. Similar statistics are shown when applying HLH data from a single location over the distance of 100 km. In other words, a single lidar is feasible to cover the range of 100 km with expected uncertainties. The employment of MPLNET-AERONET (MicroPulse Lidar NETwork - AErosol RObotic NETwork) measurements at NASA GSFC produces similar statistics of PM2.5 estimates as those derived by HSRL. The synergy of active and passive remote sensing aerosol measurements provides the foundation for satellite application of air quality on a daily basis. For the optimal range of 10 km, the MODIS-estimated PM2.5 values are found satisfactory at 27 (out of 36) sunphotometer locations with mean RMSE of 1.6-3.3 μg/cu. m relative to PM2.5 estimated by sunphotometers. The remaining 6 of 8 marginal sites are found in the coastal zone, for which associated large RMSE values ∼4.5-7.8 μg/cu. m are most likely due to overestimated AOD because of water-contaminated pixels.

DISCOVER-AQ↗
DOE OSTI2022

Polariton enhanced free charge carrier generation in donor–acceptor cavity systems by a second-hybridization mechanism

Cavity quantum electrodynamics has been studied as a potential approach to modify free charge carrier generation in donor–acceptor heterojunctions because of the delocalization and controllable energy level properties of hybridized light–matter states known as polaritons. However, in many experimental systems, cavity coupling decreases charge separation. In this work, we theoretically study the quantum dynamics of a coherent and dissipative donor–acceptor cavity system, to investigate the dynamical mechanism and further discover the conditions under which polaritons may enhance free charge carrier generation. We use open quantum system methods based on single-pulse pumping to find that polaritons have the potential to connect excitonic states and charge separated states, further enhancing free charge generation on an ultrafast timescale of several hundred femtoseconds. The mechanism involves polaritons with optimal energy levels that allow the exciton to overcome the high Coulomb barrier induced by electron–hole attraction. Moreover, we propose that a second-hybridization between a polariton state and dark states with similar energy enables the formation of the hybrid charge separated states that are optically active. These two mechanisms lead to a maximum of 50% enhancement of free charge carrier generation on a short timescale. However, our simulation reveals that on the longer timescale of picoseconds, internal conversion and cavity loss dominate and suppress free charge carrier generation, reproducing the experimental results. Thus, our work shows that polaritons can affect the charge separation mechanism and promote free charge carrier generation efficiency, but predominantly on a short timescale after photoexcitation.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
NASA NTRS1989

The geological record of life 3500 Ma ago: Coping with the rigors of a young earth during late accretion

Thin cherty sedimentary layers within the volcanic portions of the 3,500 to 3,300 Ma-old Onverwacht and Fig Tree Groups, Barberton Greenstone belt, South Africa, and Warrawoona Group, eastern Pilbara Block, Western Australia, contain an abundant record of early Archean life. Five principal types of organic and probably biogenic remains and or structures can be identifed: stromatolites, stromatolite detritus, carbonaceous laminite or flat stromalite, carbonaceous detrital particles, and microfossils. Early Archean stromatolites were reported from both the Barberton and eastern Pilbara greenstone belts. Systematic studies are lacking, but two main morphological types of stromatolites appear to be represented by these occurrences. Morphology of the stromalites is described. Preserved early Archean stromatolites and carbonaceous matter appear to reflect communities of photosynthetic cyanobacteria inhabiting shallow, probably marine environments developed over the surfaces of low-relief, rapidly subsiding, simatic volcanic platforms. The overall environmental and tectonic conditions were those that probably prevailed at Earth's surface since the simatic crust and oceans formed sometime before 3,800 Ma. Recent studies also suggest that these early Archean sequences contain layers of debris formed by large-body impacts on early Earth. If so, then these early bacterial communities had developed strategies for coping with the disruptive effects of possibly globe-encircling high-temperature impact vapor clouds, dust blankets, and impact-generated tsunamis. It is probable that these early Archean biogenic materials represent organic communities that evolved long before the beginning of the preserved geological record and were well adapted to the rigors of life on a young, volcanically active Earth during late bombardment. These conditions may have had parallels on Mars during its early evolution.

Lowe, Donald R.↗
DOE OSTI2022

High-fidelity qutrit entangling gates for superconducting circuits

Ternary quantum information processing in superconducting devices poses a promising alternative to its more popular binary counterpart through larger, more connected computational spaces and proposed advantages in quantum simulation and error correction. Although generally operated as qubits, transmons have readily addressable higher levels, making them natural candidates for operation as quantum three-level systems (qutrits). Recent works in transmon devices have realized high fidelity single qutrit operation. Nonetheless, effectively engineering a high-fidelity two-qutrit entanglement remains a central challenge for realizing qutrit processing in a transmon device. In this work, we apply the differential AC Stark shift to implement a flexible, microwave-activated, and dynamic cross-Kerr entanglement between two fixed-frequency transmon qutrits, expanding on work performed for the ZZ interaction with transmon qubits. We then use this interaction to engineer efficient, high-fidelity qutrit CZ † and CZ gates, with estimated process fidelities of 97.3(1)% and 95.2(3)% respectively, a significant step forward for operating qutrits on a multi-transmon device.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2020

Anomalous thickness-dependent electrical conductivity in van der Waals layered transition metal halide, Nb 3 Cl 8

Understanding the electronic transport properties of layered, van der Waals transition metal halides (TMHs) and chalcogenides is a highly active research topic today. Of particular interest is the evolution of those properties with changing thickness as the 2D limit is approached. Here, we present the electrical conductivity of exfoliated single crystals of the TMH, cluster magnet, Nb 3 Cl 8 , over a wide range of thicknesses both with and without hexagonal boron nitride (hBN) encapsulation. The conductivity is found to increase by more than three orders of magnitude when the thickness is decreased from 280 µm to 5 nm, at 300 K. At low temperatures and below ~50 nm, the conductance becomes thickness independent, implying surface conduction is dominating. Temperature dependent conductivity measurements indicate Nb 3 Cl 8 is an insulator, however, the effective activation energy decreases from a bulk value of 310 meV to 140 meV by 5 nm. X-ray photoelectron spectroscopy (XPS) shows mild surface oxidation in devices without hBN capping, however, no significant difference in transport is observed when compared to the capped devices, implying the thickness dependent transport behavior is intrinsic to the material. A conduction mechanism comprised of a higher conductivity surface channel in parallel with a lower conductivity interlayer channel is discussed.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2021

Antiferromagnetic ordering and possible lattice response to dynamic uranium valence in U 3 O 8

Determining the correct electronic structure of U 3 O 8 remains a formidable experimental and theoretical challenge. In the low-temperature phase, two crystallographic U sites are separated into a distinct 2U(V)+1U(VI) oxidation configuration. At low temperatures, the U(V) sites form a distorted honeycomb lattice, but the U(VI) sit on a triangular sublattice, suggesting potential for magnetic frustration effects. The spin configuration of the unpaired f electrons on the U(V) sites is likely antiferromagnetic (AFM) from susceptibility measurements, but this has not been confirmed. Here in this paper, we present a neutron scattering investigation of the structure and dynamics of U 3 O 8 from 1.7 to 600 K. We confirm static AFM ordering onset at between 22 and 25 K, which is present down to at least 1.7 K with AFM peaks corresponding to [0.5 1 1] and [0.5 2 2] in the orthorhombic phase. These measurements rule out static AFM order along the a axis of the Amm2 phase, a configuration previously suggested by theory. Above 100 K a quasielastic scattering channel opens that we speculate arises from a lattice relaxation response to thermally activated electron hopping. This term does not conform to a magnetic form factor, so it is not related to spin relaxations. If correct, this mechanism stabilizes a continuous valence transition from 2U(V)+1U(VI) in the low-temperature (T<600 K) orthorhombic phase to the hexagonal phase that contains only one degenerate U site, wherein the U valence can be dynamically stabilized between U(V)↔U(VI) by phonon-assisted electron hopping.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2021

Experimentally Driven Automated Machine-Learned Interatomic Potential for a Refractory Oxide

Understanding the structure and properties of refractory oxides is critical for high temperature applications. In this work, a combined experimental and simulation approach uses an automated closed loop via an active learner, which is initialized by x-ray and neutron diffraction measurements, and sequentially improves a machine-learning model until the experimentally predetermined phase space is covered. Furthermore, a multiphase potential is generated for a canonical example of the archetypal refractory oxide, HfO 2 , by drawing a minimum number of training configurations from room temperature to the liquid state at similar to 2900 degrees C. The method significantly reduces model development time and human effort.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2020

2020 Exascale Computing Project Annual Meeting (Executive Summary Report)

The Exascale Computing Project (ECP) delivers specific applications, software products, and outcomes on DOE computing facilities. Integration across these elements for specific hardware technologies for exascale system instantiations is fundamental to ECP success. The outcome of the ECP is the delivery of a capable exascale computing ecosystem to provide breakthrough solutions addressing our most critical challenges in scientific discovery, energy assurance, economic competitiveness, and national security. This outcome is not a matter of ensuring more powerful computing systems. The ECP is designed to create more valuable and rapid insights from a wide variety of applications (“capable”), which requires a much higher level of inherent efficacy in all methods, software tools, and ECP-enabled computing technologies to be acquired by DOE laboratories (“ecosystem”). The ECP annual meeting provides a unique opportunity for the core technical expertise in the United States focused on achieving this next plateau of computational science and computing performance to engage in direct discussions on project execution. Face-to-face gatherings in technical communities like this are common and needed for the exchange of scientific ideas and technical performance. The ECP annual meeting stands apart from other technical conferences and meetings in the computing community as it is uniquely and solely focused on the execution of the ECP and the integration of technical activities leading to the creation of the exascale computing ecosystem for the future. The direct interaction of key critical technical staff, who are leaders in their respective fields, and the resulting give-and-take between software, applications, and hardware and the technical co-design therein, is unique and essential to the effective execution of the ECP. The first annual meeting was held in Knoxville, Tennessee, January 31 – February 2, 2017 and brought together, for the first time, a diverse collection of researchers from 16 DOE national laboratories as well as university computer and computational science researchers to discuss shared problems and joint solutions for the development of a capable exascale computing ecosystem. These interactions resulted in focused technical plans and an energized community centered on advances for ECP. The second annual meeting was held in Knoxville, Tennessee, February 5–9, 2018. It included 643 individual thought leaders and performers in application development, software research and deployment, and hardware research and integrators, all of whom are part of the multifaceted, billion dollar HPC community. This meeting provided a platform to discuss and disseminate numerous examples where researchers with common goals and synergistic solutions came together for the first time to deliver tangible results. Additionally, at the 2018 meeting, ECP researchers had the opportunity to digest all US HPC vendor R&D product roadmaps pointing to exascale – not only to learn how their research can play a role, but, more importantly, to influence those roadmaps to ensure successful delivery on DOE applications that will contribute to (if not solve) problems of national interest in national security, science, energy, and health, as well as growing security threats. The third annual meeting was held in Houston, Texas, January 14–17, 2019. With a 19% increase in the number of registrations (768 people), and the change in location, the third annual meeting was considered the most impactful of the three at the time. The new website provided a better platform for the dissemination of the content, the new venue as a meeting hotel instead of a conference center facilitated interactions and discussions after event hours, and the addition of an award-winning mobile event conference app (Whova) transformed dramatically the attendee experience at the event. This fourth annual meeting was held in Houston, Texas, February 3-7, 2020. This meeting had an increase in the number of attendees for a total of 824 people registered (782 attendees) and included numerous enhancements based on feedback and lessons learned from previous meetings, some of which are listed here: Improved quality of the sessions, their material and the whole program.; Had more industry participation and addition of external collaborators from overseas.; Published the full agenda earlier to better accommodate attendance and travel plans based on schedule.; Centralized all sessions in one venue.; Provided additional hotels and room blocks for the attendees.; Improved communication with the audience (links, material, directions, notifications, etc.) to go paperless.; Enhanced side meeting scheduling, management and user experience.; Made available additional space and tables for impromptu meetings and side discussions.; Improved IT and A/V solutions for speakers. In addition, our final survey captured the following points as opportunities for improvement in future meetings: consider a different meeting location that is more pedestrian friendly, reduce talks during working meals to allow more collaboration and informal time, adapt the agenda to acknowledge attendees from different timezones, consider recording some of the tutorials and/or sessions to share broadly with the HPC community, have a larger poster room, provide additional power strips, and improve the WiFi.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2022

Nanophotonics for Chemical Imaging and Spectroscopy

The manipulation of light and light-matter interactions on the nanoscale is enabled by the unique optical properties of plasmonic metal nanostructures and nanoparticles. Indeed, engineered hybrid molecular-plasmonic nanostructures have enabled single molecule detection and identification via surface-enhanced Raman scattering (SERS). Further, the same effect is at the core of visualizing single molecules with sub-nanometer spatial resolution via tip-enhanced Raman scattering (TERS). More generally, modern applications of plasmon-enhanced spectroscopy and microscopy fueled advances in fields as diverse as quantum and semiconductor materials, heterogeneous catalysis, and the health sciences, to name a few. All these exciting developments and many more are touched in this virtual special issue (VSI) on nanophotonics. From ultra-precise chemical imaging measurements performed in a scanning tunneling microscope chamber to single molecule spectroscopic measurements performed at solid-air and solid-liquid interfaces, this VSI includes contributions from active practitioners that are all striving to better-understand increasingly complex interfaces encountered in the biological, materials, and chemical sciences.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2023

Determination of nonradiative carrier lifetimes in quantum well laser diodes from subthreshold characteristics

A method for determination of non-radiative carrier lifetimes in the waveguide and active regions of quantum well laser diodes is presented. This method is suitable for characterization of fully packaged devices and requires no special measurement equipment if the device structure is known. Furthermore, the proposed approach is experimentally demonstrated for several 800 nm laser diodes.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
NASA NTRS1988

Airborne Oceanographic Lidar (AOL) flight mission participation

From February 1986 to the present, the AOL participated in six interagency flight missions. (1) Shelf Edge Exchange Processes (SEEP II) (Department of Energy). The SEEP experiments are designed to assess the assimilative capacity of the Continental Shelf to absorb the energy by-products introduced into the near-shore ocean environment from coastal communities and marine activities such as energy production plants and offshore oil operations. (2) BIOWATT II (Office of Naval Research). The major objective of this study was to provide a better understanding of the relationships between ocean physics, biology, bioluminescence, and optics in oligotrophic portions of the Atlantic Ocean. (3) Fall Experiment (FLEX) (Department of Energy). The FLEX studies were designed to determine the fate of low salinity water in the coastal boundary zone that is advected south towards the Florida coast during autumn. (4) Greenland Sea and Icelandic Marine Biological Experiments (NASA). The investigations were designed to evaluate the distribution of surface layer chlorophyll in the Greeland Sea and in the coastal waters in the vicinity of Iceland. (5) Submerged Oceanic Scattering Layer Experiment (Naval Ocean Systems Center). This flight experiment demonstrated for the first time the feasibility of detecting and metrically measuring the depth to submerged layers of particulate matter in the shelf break region and in the inner coastal zone. (6) Microbial Exchanges and Coupling in Coastal Atlantic Systems (National Science Foundation). This investigation was designed to study the transportation and fate of particulates in coastal waters and in particular the Chesapeake Bay/coastal Atlantic Ocean. Shortly after the conduct of the flight experiments, airborne laser-induced chlorophyll a and phycoerythrin fluorescence data, as well as sea surface temperature and airborne expendable bathythermograph water column temperature profiles are supplied to cooperating institutions.

Hoge, F. E.↗
NASA NTRSDate not supplied

An Automated Approach to Labelling Datasets in Earth Science Publications

NASA Data Active Archive Centers, orDAACs, ingest, store, and distribute dataacquired from satellites, ground systems as well asreanalysis models. Many authors use this datain their research. However, most of the datasets usedin Earth Science Publications are not citedcorrectly or not cited at all. Thus, there is no directlink between the datasets used and thescientific publications which reference them. Thisleads to issues with reproducibility of theresults, attribution of the research results, anddiscovery of new datasets. This project began byexploring various methods of automatically labellingGoddard Earth Sciences Data andInformation Services Center (GES DISC) datasets usingSupervised Machine Learning and EarthData Search Common Metadata Repository (CMR) queries.The ultimate goal was to create alibrary of citations that utilized automated citationlabeling to directly link the researchpublications to the data they use. Supervised MachineLearning approaches struggled due to thelimited amount of labelled training data to learnfrom. Increasing the volume of training data isdifficult as it requires subject matter experts todevote time to manually reviewing journalarticles and determining the datasets used. The CMRqueries were inconsistent because theunderlying metadata is continuously being updated.Thus, it is hard to generalize theeffectiveness of the CMR results as they are dependenton the internal state of CMR. Theseapproaches helped inform the decision to transitionthe project into using a Knowledge Graph.Another key aspect of this project focused on theautomated extraction of features (platform,instrument, variables, etc) and explicit citationsfrom within Earth Science Publications. Theseautomated extractions were used to classify researchpapers based on their platform/instrumentcouples. This information was input into the CitationManagement System for GES DISC. Theseplatform/instrument couples also provide an additionalfacet that can be searched on the GESDISC website.

Edward Jahoda↗
NASA NTRS2025

Identifying Cognitive Capabilities Required for Optimal Exploration EVA Performance: A Cognitive Task Analysis

BACKGROUND Extravehicular activity (EVA) is one of the most dangerous and cognitively demanding actions that astronauts can execute, and the cognitive demands associated with future exploration EVA on the Moon and Mars are expected to be higher compared to EVA currently conducted from the International Space Station (ISS). Decrements in cognitive performance present an important risk to crew safety during exploration mission class EVA. Yet there is currently insufficient characterization of the cognitive capabilities required prior to, during, and following EVA. Furthermore, it is unclear which cognitive domains are most important for conducting mission critical decisions with crew safety implications. To address this gap, we conducted a cognitive task analysis of exploration EVA to characterize the cognitive capabilities, critical safety decisions, and contributing factors (e.g., lunar communications delay) important to monitor for optimal performance in future exploration EVA. This cognitive task analysis was conducted through interviews with astronauts and subject matter experts in EVA research and operations. Interviews focused on exploration EVA and elicited feedback on the cognitive capabilities required for specific EVA tasks and subtasks. The information from this cognitive task analysis will help close the gap in our understanding of the key cognitive capabilities required for safe decision-making during exploration mission class EVA on the Moon and Mars. METHOD We used an applied cognitive task analysis method1 over the course of interviews with a total of 15 NASA astronauts and subject matter experts in EVA. Each interview was led by a scientist with expertise in cognitive neuroscience from the Behavioral Health & Performance (BHP) Laboratory at NASA Johnson Space Center. Notes were taken by a research coordinator in the BHP Laboratory and interviews were recorded on Microsoft Teams to ensure the accuracy of notetaking. In the first interview protocol, participants were asked about the specific tasks and cognitive demands associated with EVA. This provided a high-level overview of the steps involved in the major tasks conducted during exploration EVA, as well as which of the steps require the most cognitive skill. Next, participants completed a knowledge audit, which employs a set of probes designed to describe types of domain knowledge of skill and elicit appropriate examples. In the second interview protocol, completed with a separate set of subject matter experts, interviewees were asked to complete a simulated incapacitated crew rescue (ICR) scenario2, which provided specific context that allowed probing around relevant issues such as situational awareness and potential errors. Experts were then asked to identify the knowledge, skills, and abilities (KSAs) underlying each EVA task and to provide ratings on the importance and cognitive demand of each KSA. Finally, participants also described the most likely and consequential critical safety incidents related to decrements in cognitive performance during exploration EVA and assessed the impact of lunar communication delay on cognitive performance. RESULTS & DISCUSSION Interviews for this cognitive task analysis are nearly complete and results will be presented in full at IWS 2025. Results will include a summary of all expert ratings of EVA tasks and subtasks, qualitative summaries of content from each interview part, and a discussion of future directions for products addressing cognitive performance monitoring and cognitive domain mapping in exploration EVA.

S R Anderson↗
DOE OSTI2022

Predicted Melt Curve and Liquid Shear Viscosity of RDX up to 30 GPa

Recent grain-scale simulations of HMX and TATB have shown that predictions for hot spot formation in high explosives are particularly sensitive to accurate determinations of the pressure-dependent melt curve and the shear viscosity of the liquid phase. These physics terms are poorly constrained beyond ambient pressure for the explosive RDX. Here we adopt an all-atom modeling approach using molecular dynamics (MD) simulations to predict the melt curve of RDX near to detonation conditions (30 GPa) and determine the shear viscosity of the liquid as a function of temperature and pressure above the melt curve. Phase-coexistence simulations were used to determine the melt curve, which is predicted to vary by almost 1100 K as the pressure increases from 0 GPa to 30 GPa. Equilibrium MD simulations and the Green-Kubo formalism were used to obtain the pressure-temperature-dependent shear viscosity. The shear viscosity of RDX is predicted to be of similar magnitude to the viscosity of TATB at low GPa-range pressures, and to be roughly an order of magnitude lower than the viscosity of HMX. The temperature dependence of the shear viscosity is Arrhenius at a given pressure, and the exponential pre-factor and activation term exhibit a strong, yet complicated, pressure dependence. An empirical pressure-temperature dependent function for RDX shear viscosity is developed that simultaneously captures a wide range of MD predictions while taking an analytic form that extrapolates smoothly beyond the fitted regime. The relative strength of the pressure and temperature dependencies of these two physics terms is found to be of similar magnitude for RDX, HMX, and TATB, which motivates incorporating these results in future RDX grain-scale modeling.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Thermal conductance enhanced via inelastic phonon transport by atomic vacancies at Cu/Si interfaces

Understanding and controlling heat transfer across interfaces has become an important issue for the performance of micro- and nanoscale electronics, as well as achieving a high figure of merit for thermoelectrics. Intrinsic and extrinsic defects can have a significant impact on thermal transport in bulk materials and across interfaces, but the mechanism is not well understood. Here, nonequilibrium molecular dynamics simulations are used to determine the impact of interfacial atomic vacancies on thermal transport across a Cu/Si junction. In contrast to the reduction in thermal transport typically seen with bulk defects, we find that by introducing atomic vacancies at a concentration of 6.3% near the interface in either or both materials, the interfacial thermal conductance can be increased by up to 76%. By controlling the initial positions of the vacancies and keeping track of their movements and population, we find that interfacial thermal transport is dependent on temperature, vacancy concentration, and distribution, and a positive correlation between the conductance and point defect activities (extent of vacancy migration, rate of Frenkel defect creation and annihilation) is observed. Further calculations based on the phonon density of states and normal mode decomposition reveal that the increase in interfacial thermal conductance originates primarily from high-frequency phonons, supported by enhanced inelastic phonon transport which contributes to more than 60% of the increase. Our findings suggest a practical way to manipulate inelastic phonon conversion through the presence of defects, which provides an alternative perspective on improving thermal transport between materials with a large lattice mismatch.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
NASA NTRS2016

First NuSTAR Observations of the BL Lac-Type Blazar PKS 2155-304: Constraints on the Jet Content and Distribution of Radiating Particles

We report the first hard X-ray observations with NuSTAR of the BL Lac-type blazar PKS2155-304, augmented with soft X-ray data from XMM-Newton and gamma-ray data from the Fermi Large Area Telescope, obtained in 2013April when the source was in a very low flux state. A joint NuSTAR and XMM spectrum, covering the energy range 0.5-60 keV, is best described by a model consisting of a log-parabola component with curvature Beta = -0.3(+0.2 -0.1) and a (local) photon index 3.04 +/- 0.15 at photon energy of 2 keV, and a hard power-law tail with photon index 2.2 +/- 0.4. The hard X-ray tail can be smoothly joined to the quasi-simultaneous gamma-ray spectrum by a synchrotron self-Compton component produced by an electron distribution with index p 2.2. Assuming that the power-law electron distribution extends down to gamma (sub min) = 1 and that there is one proton per electron, an unrealistically high total jet power of Lp approximately 10 (exp 47) erg s(sub -1) is inferred. This can be reduced by two orders of magnitude either by considering a significant presence of electron-positron pairs with lepton-to-proton ratio n(sub e+e-/n(sub p) approx. 30, or by introducing an additional, low-energy break in the electron energy distribution at the electron Lorentz factor gamma br1 approx. 100. In either case, the jet composition is expected to be strongly matter-dominated

gamma ray↗
DOE OSTI2023

Assessing residential PM 2.5 concentrations and infiltration factors with high spatiotemporal resolution using crowdsourced sensors

Building conditions, outdoor climate, and human behavior influence residential concentrations of fine particulate matter (PM 2.5 ). To study PM 2.5 spatiotemporal variability in residences, we acquired paired indoor and outdoor PM 2.5 measurements at 3,977 residences across the United States totaling >10,000 monitor-years of time-resolved data (10-min resolution) from the PurpleAir network. Time-series analysis and statistical modeling apportioned residential PM 2.5 concentrations to outdoor sources (median residential contribution = 52% of total, coefficient of variation = 69%), episodic indoor emission events such as cooking (28%, CV = 210%) and persistent indoor sources (20%, CV = 112%). Residences in the temperate marine climate zone experienced higher infiltration factors, consistent with expectations for more time with open windows in milder climates. Likewise, for all climate zones, infiltration factors were highest in summer and lowest in winter, decreasing by approximately half in most climate zones. Large outdoor–indoor temperature differences were associated with lower infiltration factors, suggesting particle losses from active filtration occurred during heating and cooling. Absolute contributions from both outdoor and indoor sources increased during wildfire events. Infiltration factors decreased during periods of high outdoor PM 2.5 , such as during wildfires, reducing potential exposures from outdoor-origin particles but increasing potential exposures to indoor-origin particles. Time-of-day analysis reveals that episodic emission events are most frequent during mealtimes as well as on holidays (Thanksgiving and Christmas), indicating that cooking-related activities are a strong episodic emission source of indoor PM 2.5 in monitored residences.

54 ENVIRONMENTAL SCIENCES↗