Search NASA⌕ Search

SEARCH · Search NASA

Results for “Gap Formation”

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.

Quote a phrase for an exact phrase match. Source license links do not imply unrestricted reuse.

At least 325 records · Page 18
All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Understanding Microstructure Variability in Vapor-Deposited Energetic Materials by Using Phase-Field Methods

Critical components, such as detonators, in Sandia's stockpile contain heterogeneous materials whose performance and reliability depend on accurate, predictive models of coupled, complex phenomena to predict their synthesis, processing, and operation. Ongoing research in energetic materials has shown that microstructural properties, such as density, pore-size, morphology, and specific surface area are correlated to their initiation threshold and detonation behavior. However, experiments to study these specific characteristics of energetic materials are challenging and time consuming. Therefore, in this work, we turn to mesoscale modeling methods that may be capable of reproducing some observed phenomena to refine and predict outcomes beforehand. Even so, we have no physics-based modeling capability to predict how the microstructure of an energetic material will evolve over near- and long-term time scales. Thus, the goal of this work is to (i) identify any knowledge gaps in how the underlying microstructure forms and evolves during the synthesis process, and (ii) develop and test a mesoscale phase-field model for vapor deposition to capture critical mechanisms of microstructure formation, evolution, and variability in vapor-deposited energetic materials, such as processing conditions, material properties, and substrate interactions. Based on this work, the phase-field method is shown to be a valuable tool for developing the necessary models containing coupled, complex phenomena to investigate and understand the synthesis and processing of energetic materials.

36 MATERIALS SCIENCE↗
DOE OSTI2019

A Non-Invasive Approach for Elucidating the Spatial Distribution of in-situ Stress in Deep Subsurface Geologic Formations Considered for CO 2 Storage (Task 4 (Field Testing) Report)

"This document presents a summary of TASK 4 (Field Testing) of the project entitled “A Non-Invasive Approach for Elucidating the Spatial Distribution of in-situ Stress in Deep Subsurface Geologic Formations Considered for CO 2 Storage (FE0031686)”. This three-year project is part of the U.S. Department of Energy (DOE) National Energy Technology Laboratory (NETL) Carbon Storage program to research and address gaps that affect the economics of commercial CCS projects. One of these key gaps is the lack of certainty in predicting the geomechanical impacts of pressure migration due to CO 2 injection into a storage complex. This report documents field testing that was conducted under TASK 4 to obtain input data needed to develop the site-specific geomechanical model in TASK 5 and to verify the model results (i.e. calculated stresses) for this site. The field work entailed collecting geophysical logs and core samples and conducting geomechanical stress tests in the Core Energy LLC State Otsego Lake (SOL 8-15A) well, located in Otsego County, Michigan."

58 GEOSCIENCES↗
DOE OSTI2022

Method of generation of planar plasma jets

Applications of dielectric barrier discharge (DBD) based atmospheric pressure plasma jets are often limited by the relatively small area of treatment due to their 1D configuration. This system generates 2D plasma jets permitting fast treatment of larger targets. DBD evolution starts with formation of transient anode glow, and continues with development of cathode-directed streamers. The anode glow can propagate as an ionization wave along the dielectric surface through and outside of the discharge gap. Plasma propagation is not limited to 1D geometry such as tubes, and can be organized in a form of a rectangular plasma jet, or other 2D or 3D shapes. Also described are a method for generating 2D plasma jets and use of the 2D plasma jets for cancer therapy.

Dobrynin, Danil V.↗
DOE OSTI2021

Binding mechanism and binding free energy of amino acids and citrate to hydroxyapatite surfaces as a function of crystallographic facet, pH, and electrolytes

Hydroxyapatite (HAP) is the major mineral phase in bone and teeth. The interaction of individual amino acids and citrate ions with different crystallographic HAP surfaces has remained uncertain for decades, creating a knowledge gap to rationally design interactions with peptides, proteins, and drugs. In this contribution, we quantify the binding mechanisms and binding free energies of the 20 end-capped natural amino acids and citrate ions on the basal (001) and prismatic (010)/(020) planes of hydroxyapatite at pH values of 7 and 5 for the first time at the molecular scale. We utilized over 1500 steered molecular dynamics simulations with highly accurate potentials that reproduce surface and hydration energies of (hkl) hydroxyapatite surfaces at different pH values. Charged residues demonstrate a much higher affinity to HAP than charge-neutral species due to the formation of superficial ion pairs and ease of penetration into layers of water molecules on the mineral surface. Binding free energies range from 0 to -60 kJ/mol and were determined with ~10% uncertainty. The highest affinity was found for citrate, followed by Asp(-) and Glu(-), and followed after a gap by Arg(+), Lys(+), as well as by His(+) at pH 5. The (hkl)-specific area density of calcium ions, the protonation state of phosphate ions, and subsurface directional order of the ions in HAP lead to surface-specific binding patterns. Amino acids without ionic side groups exhibit weak binding, between -3 and 0 kJ/mol, due to difficulties to penetrate the first layer of water molecules on the apatite surfaces. We explain recognition processes that remained elusive in experiments, in prior simulations, discuss agreement with available data, and reconcile conflicting interpretations. In conclusion, the findings can serve as useful input for the design of peptides, proteins, and drug molecules for the modification of bone and teeth-related materials, as well as control of apatite mineralization.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2024

The evolution of model Rh/Fe 3 O 4 (001) catalysts in hydrogen environments

Single metal atoms dispersed on oxides are a new emerging class of catalysts owing to their unique electronic and chemical properties. Here, in this study, we have prepared a series of model single-atom catalysts possessing well-characterized Rh sites that include Rh adatoms (Rh ad ), mixed surface layers with octahedrally-coordinated Rh (Rh oct ), as well as metallic Rh clusters and nanoparticles (Rh met ) on Fe 3 O 4 (001). Using X-ray photoelectron spectroscopy (XPS) and scanning tunneling microscopy (STM), we investigated the activity of such model systems towards H2 and their stability in reducing environments. Our results show that the atomically dispersed Rhad and Rhoct species do not activate H 2 , which would result in the formation of surface hydroxyls on Fe 3 O 4 (001). In contrast, the presence of Rh met in H 2 results in the formation of hydroxyls and subsequent etching of the Fe 3 O 4 (001) at higher temperatures (≥ 500 K) due to water formation via the Mars-van Krevelen mechanism. Additionally, such surface etching leads to the release of the Rh oct from the surface lattice and their sintering to Rh met . To bridge the material gap between the surface science models and high surface area catalysts, we perform parallel studies on powder Rh/Fe 3 O 4 catalysts. The XPS characterization shows remarkable similarities between these systems. Further, our surface science studies provide an atomistic picture of the behavior of high surface area catalysts in the H 2 atmosphere.

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

Real-time Characterization of the Fine Structure and Dynamics of an Electrical Double Layer at Electrode-electrolyte Interfaces

The chemisorption of species from supporting electrolytes on electrode surfaces is ubiquitous in electrochemical systems and affects the dynamics and mechanism of various electrochemical reactions. The understanding of chemical structure and property of the resulting electrical double layer is vital but limited. In this work, we operando probed the electrochemical interface between a gold electrode surface and a common supporting electrolyte, phosphate buffer, using our newly developed in situ liquid secondary ion mass spectrometry. We surprisingly found that on the positively charged gold electrode surface sodium cations were anchored in the stern layer in a partially dehydrated form by formation of compact ion pairs with the accumulated phosphate anions. The resulting strong and dense adsorption phase was further revealed to retard the electro-oxidation reaction of ascorbate. This finding addressed one major gap in the fundamental science of electrode-electrolyte interfaces that where and how the cations reside in the double layer to impose effects on electrochemical reactions, providing insights into engineering of better electrode-electrolyte interfaces in electrochemical processes.

Zhang, Yanyan↗
DOE OSTI2021

Underwater plasma breakdown characteristics with respect to highly pressurized drilling applications

Deep earth drilling is a key technique to extract oil, gas, and geothermal heat from the earth. Many complex energy focusing methods have been explored as an alternative approach to reach these resources but most of them require high energy. However, by utilizing short time span liquid plasma discharges, energy focusing can be achieved within traditional drilling systems. These discharges induce a rapid expansion process and a resulting shockwave. It is believed that this focused energy will lower the required cutting force to progress through the rock. Lowering the required cutting force will allow for lower drill bit wear, quicker rate of penetration, and an overall cost savings of the project. Plasma breakdown characteristics at drilling relevant pressures, ranging from 1 to 350 atm, were studied. A resistance–capacitance circuit with an air gapped spark switch was utilized to generate pulsed plasma between the pressurized electrodes. It was found that the required breakdown voltage increases as the pressure increases. It was also found that a plasma channel formation and an associated breakdown may or may not occur between the electrodes at different pressures due to variation in required breakdown voltages. Breakdown time-lag in the dielectric medium (tap water, 780 μS cm –1 ) increased as the pressure was increased, which indicated a higher voltage drop at higher pressures (>100 atm). The plasma generated cavitation bubble with an associated shockwave occurred as pressures were increased. However, the bubble radius and the bubble duration decreased as the pressure was increased. The plasma generated shockwave speeds fall within the expected speed of sound in water. Lastly, preliminary rock cracking tests were performed on granite at high pressures (340 and 272 atm) and it was found that plasma is able to create cracks in the rock.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2020

Exotic silicon phases synthesized through ultrashort laser-induced microexplosion: Characterization with Raman microspectroscopy

Exotic metastable phases of silicon formed under high pressure are expected to have attractive semiconducting properties including narrow band gaps that open up novel technological applications. Confined microexplosions induced by powerful ultrashort laser pulses have been demonstrated as an advanced tool for the creation of new high-pressure phases that cannot be synthesized by other means. Tightly focused laser pulses are used to generate localized modifications inside the material structure, providing the possibility for precise controlled band-gap engineering. In this study, noninvasive Raman spectroscopy was used for analysis of laser-modified zones in silicon and to determine the metastable high-pressure phases contained. Low laser energies induced the formation of amorphous-only silicon, while higher energies led to crystalline silicon polymorphs within the modifications, albeit under considerable residual stress up to 4.5 GPa. The presence of the structurally similar r8-Si, bc8-Si, and bt8-Si phases is revealed, as well as other yet to be identified phases, and the stacking-related 9R Si polytype is evidenced, presumably stress-induced by the highly compressed laser-modified zone. The ab initio random structure searching approach is used to calculate the Raman signatures and to help identify different Si polymorphs. The findings of this study by Raman spectroscopy from ultrashort laser-induced microexplosion sites may yield insights into the local structure and properties of new silicon metastable phases and the prospect of utilizing exotic phases for extending current applications.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Evaporation Sub-model Development for Volume of Fluid (eVOF) Method Applicable to Spray-Wall Interaction Including Film Characteristics with Validation at High Pressure and Temperature Conditions (Final Report)

Internal combustion engines have seen a great evolution over the last several decades through application of high pressure direct injection, multiple injections, and other technologies to reduced fuel consumption, NOx, and PM. Although combustion systems with advanced injection strategies have been studied extensively, there exists a significant fundamental knowledge gap on the fuel-spray interactions with the piston surface and chamber walls. Advanced computational codes validated with experimental techniques have to be developed for accurate representation of the drop impingement, fuel film formation, and vaporization. Current engine CFD spray models utilize a Lagrangian framework for modeling which lacks critical considerations of the physics pertaining to these interactions and thus requiring extensive parameterization, tuning and validation. The team from Michigan Technological University, University of Massachusetts Dartmouth, and Argonne National Laboratory is composed of experts in sprays, combustion, engines and CFD with a wide spectrum of knowledge including specific expertise in the area under consideration. In the proposed work, a VOF modeling approach has been adopted for the spray-wall interaction, film formation and spreading, and vaporization. With the inclusion of a vaporization submodel, a more predictive and accurate simulation of the spray-film was performed without extensive need of parameterization and tuning. Extensive experimentation of the spray-wall interaction under the range of conditions matching the thermodynamic and surface temperatures that occur in diesel and gasoline engines were conducted to validate the SWI submodels and for development of the evaporation sub-model, which has been implemented in the Converge software.

42 ENGINEERING↗
DOE OSTI2020

Evaporation Submodel Development for Volume of Fluid (eVOF) Method Applicable to Spray-Wall Interaction Including Film Characteristics with Validation at High Pressure and Temperature Conditions

Internal combustion engines have seen a great evolution over the last several decades through application of high pressure direct injection, multiple injections, and other technologies to reduced fuel consumption, NOx, and PM. Although combustion systems with advanced injection strategies have been studied extensively, there exists a significant fundamental knowledge gap on the fuel-spray interactions with the piston surface and chamber walls. Advanced computational codes validated with experimental techniques have to be developed for accurate representation of the drop impingement, fuel film formation, and vaporization. Current engine CFD (Computational Fluid Dynamics) spray models utilize a Lagrangian framework for modeling which lacks critical considerations of the physics pertaining to these interactions and thus requiring extensive parameterization, tuning and validation. The team from Michigan Technological University, University of Massachusetts Dartmouth, and Argonne National Laboratory is composed of experts in sprays, combustion, engines and CFD with a wide spectrum of knowledge including specific expertise in the area under consideration. In the proposed work, a VOF (Volume of Fluid) modeling approach has been adopted for the spray-wall interaction, film formation and spreading, and vaporization. With the inclusion of a vaporization submodel, a more predictive and accurate simulation of the spray-film was performed without extensive need of parameterization and tuning. Extensive experimentation of the spray-wall interaction under the range of conditions matching the thermodynamic and surface temperatures that occur in diesel and gasoline engines were conducted to validate the SWI submodels and for development of the evaporation submodel, which has been implemented in the flow solver.

42 ENGINEERING↗
DOE OSTI2024

Continental rift evolution and drainage reorganization along the Dead Sea rift since the Miocene

The Dead Sea fault is a section of the Arabian-African plate boundary. Widespread field relations indicate that three major drainage systems (stages) occupied the landscape west of the Dead Sea fault since its initiation at ca. 20 Ma. Specifically, (1) an early to middle Miocene drainage system, only minorly reconfigured by the fault (all sediments of this system belong to the Hazeva Formation); (2) a late Miocene to early Pleistocene fault-parallel drainage system named Paran-Neqarot (all sediments of this system belong to the Arava and Zehiha Formations; and (3) the early Pleistocene to present drainage configuration. The temporal and spatial frameworks of drainage stage 1 are generally constrained by radiometric dating of interfingering volcanic units, and the onset and temporal and spatial frameworks of drainage stage 3 are well constrained by cosmogenic 10 Be surface exposure ages. The timing and longevity of the rift-parallel drainage (stage 2) have until now been evasive to direct dating. The overall time gap between stages 1 and 3 is ~12–13 million years. Thus, an early age (within this time gap) of stage 2 would imply an immediate response of drainage reorganization to rift tectonics, while a later age of this drainage system would imply a delayed response. We present 11 10 Be- 26 Al cosmogenic burial ages of alluvial and colluvial units related to the fault-parallel drainage system (stage 2), which collectively constrain the time of deposition of the Arava Formation sediments in the central Negev to ca. 8 Ma. The general lack of stratigraphic order, together with the large dispersion of ages both across and within the sampling sites, attests to significant recycling of sediments from drainage stage 1 into the Arava Formation deposits. The termination of Arava and Zehiha Formation sediment deposition at ca. 1.8 Ma was determined previously using cosmogenic exposure ages of desert pavements that cover the formations. Combining the previously published data with our new data, we established the longevity and character of the Paran-Neqarot drainage system. In conlcusion, this framework highlights the temporal aspect of drainage system build-up and collapse as it responded to transform and extensional plate boundary tectonics during the Neogene.

58 GEOSCIENCES↗
DOE OSTI2022

Antimicrobial resistance of enteric pathogens in the Military Health System, 2009 – 2019

Abstract Background Acute diarrhea (AD) can have significant impacts on military troop readiness. Medical providers must understand current trends of enteropathogen antimicrobial resistance (AMR) in service members (SMs) to inform proper, timely treatment options. However, little is known of enteric pathogen profiles across the Military Health System (MHS). The primary objectives of this study were to identify gaps in enteric pathogen surveillance within the MHS, describe the epidemiology of AMR in enteric pathogens, and identify trends across the MHS both within the Continental United States (CONUS) and outside of the Continental United States (OCONUS). Methods Health Level 7 (HL7)-formatted laboratory data were queried for all specimens where Salmonella , Shigella , and Campylobacter species, as well as Shiga toxin-producing Escherichia coli ( E. coli ) (STEC) were isolated and certified between 1 January 2009 - 31 December 2019. Antibiotic susceptibility testing (AST) results were queried and summarized where available. Descriptive statistics were calculated for each organism by specimen source, year, and susceptibility testing availability. Results Among a total of 13,852 enteric bacterial isolates, 11,877 (86%) were submitted from CONUS locations. Out of 1479 Shigella spp. and 6755 Salmonella spp. isolates, 1221 (83%) and 5019 (74%), respectively, reported any susceptibility results through the MHS. Overall, only 15% of STEC and 4% of Campylobacter spp. specimens had AST results available. Comparing AST reporting at CONUS versus OCONUS locations, AST was reported for 1175 (83%) and 46 (78%) of Shigella isolates at CONUS and OCONUS locations, respectively, and for 4591 (76%) and 428 (63%) of Salmonella isolates at CONUS and OCONUS locations, respectively. Conclusions This study revealed inconsistent enteropathogen AST conducted across the MHS, with differing trends between CONUS and OCONUS locations. Additional work is needed to assess pathogen-specific gaps in testing and reporting to develop optimal surveillance that supports the health of the force.

Ashbaugh, Hayley↗
DOE OSTI2020

Multiphase flow and granular mechanics

In this perspective we provide a brief overview of the state of knowledge and recent progress in the area of multiphase flow through deformable granular media. We show, with many examples, that the interplay between viscous, capillary, and frictional forces at the pore scale determines the mode of fluid invasion. We pay particular attention to the central role of wettability on the morphology of granular-pack deformation and failure. Beyond their intrinsic interest as processes that give rise to spectacular pattern formation, these coupled phenomena in granular media can control continental-scale fluxes like methane venting from the seafloor and geohazards like earthquakes and landslides. Finally, we conclude this perspective by pointing to fundamental knowledge gaps and exciting avenues of research.

42 ENGINEERING↗
DOE OSTI2025

A Curated Dataset of Regional Meteor Events with Simultaneous Optical and Infrasound Observations (2006–2011)

We present a curated, openly accessible dataset of 71 regional meteor events simultaneously recorded by optical and infrasound instrumentation between 2006 and 2011. These events were captured during an observational campaign using the all-sky cameras of the Southern Ontario Meteor Network and the co-located Elginfield Infrasound Array. Each entry provides optical trajectory measurements, infrasound waveforms, and atmospheric specification profiles. The integration of optical and acoustic data enables robust linkage between observed acoustic signals and specific points along meteor trajectories, offering new opportunities to examine shock wave generation, propagation, and energy deposition processes. This release fills a critical observational gap by providing the first validated, openly accessible archive of simultaneous optical–infrasound meteor observations that supports trajectory reconstruction, acoustic propagation modeling, and energy deposition analyses. By making these data openly available in a structured format, this work establishes a durable reference resource that advances reproducibility, fosters cross-disciplinary research, and underpins future developments in meteor physics, atmospheric acoustics, and planetary defense.

astrometry↗
DOE OSTI2025

Carboxyl-functionalized perovskite enables ALD growth of a compact and uniform ion migration barrier

Mixed-halide wide-band-gap perovskites are critical components of highly efficient tandem cells, but their operating stability is limited by halide migration. Metal oxides deposited via atomic layer deposition (ALD) have been shown to block halide migration; however, previously pursued methods result in inhomogeneous nucleation and growth. We hypothesized that functionalizing the perovskite surface with ALD-active carboxyl groups could promote nucleation and enable higher-temperature metal oxide growth. We find that 5-ammonium valeric acid iodide (5-AVAI) facilitates the formation of a compact and uniform aluminum oxide (Al 2 O 3 ) layer and allows growth at 100°C compared with the previous limit of 75°C. We demonstrate that halide migration into the C 60 electron transport layer is reduced by a factor of 10 compared with the reference case. Finally, Al 2 O 3 -capped perovskite solar cells with a band gap of 1.78 eV retain 90% of their initial power conversion efficiency after 1,000 h of continuous operation under 1-sun illumination at 55°C.

Al2O3↗
DOE OSTI2025

Efficient up-conversion in CsPbBr 3 nanocrystals via phonon-driven exciton-polaron formation

Lead halide perovskite nanocrystals demonstrate efficient up-conversion, although the precise mechanism remains a subject of active research. This study utilizes steady-state and time-resolved spectroscopy methods to unravel the mechanism driving the up-conversion process in CsPbBr 3 nanocrystals. Employing above- and below-gap photoluminescence measurements, we extract a distinct phonon mode with an energy of ~7 meV and identify the Pb-Br-Pb bending mode as the phonon involved in the up-conversion process. This result was corroborated by Raman spectroscopy. We confirm an up-conversion efficiency reaching up to 75%. Transient absorption measurements under conditions of sub-gap excitation also unexpectedly reveal coherent phonons for the subset of nanocrystals undergoing up-conversion. This coherence implies that the up-conversion and subsequent relaxation is accompanied by a synchronized and phased lattice motion. This study reveals that efficient up-conversion in CsPbBr 3 nanocrystals is powered by a unique interplay between the soft lattice structure, phonons, and excited states dynamics.

Anti-Stokes Photoluminescence↗
DOE OSTI2021

Enhancing the performance of lithium oxygen batteries through combining redox mediating salts with a lithium protecting salt

Li–O 2 batteries have recently emerged to meet nowadays elevated electric energy demands. Redox mediators (RMs) for solution-inducing decomposition of discharge products are one approach to increase energy efficiency and reduce high overpotentials in these batteries. However, multiple obstacles hinder their usage such as redox shuttling, capacity fading, electrolyte degradation, etc. Herein, we present a new chemistry based on a combination of LiNO 3 , TEGDME and an ionic liquid that enables LiI (1 M) to lower the charge potential (3.5V) with a long cycle life of 270 cycles. 0.1 M LiI increases the cyclability up to 500 with a slightly increased charge potential (~4V) for a fixed capacity of 1000 mAh/g. Up to 100 cycles, this battery system retained ~95% Li 2 O 2 capacity with a ~0.8 V charge-discharge polarization gap. The addition of LiNO 3 to the electrolyte provides a protective solid electrolyte interface (SEI) on anode that works in synergy with the LiI RM. Moreover, we found that this electrolyte blend results in domain formation of ionic and neutral species enhancing the discharge and charge processes. Finally, DFT calculations provide a better understanding of the role of the anode SEI layer and the Li 2 O 2 decomposition promoted by the LiI during charge on the cathode.

25 ENERGY STORAGE↗
DOE OSTI2025

Come for predictions, stay for complexity: synthesis and experimental probing of ionic conductivity in Li 9 B 19 S 33

Lithium thioborates, despite their potential cost-effectiveness and low density, have received considerably less attention as solid electrolytes compared to their thiophosphate counterparts. A primary obstacle to their widespread investigation has been the inherent challenge in synthesizing single-phase materials. Computational studies have predicted several lithium thioborate phases exhibiting high ionic conductivity, with Li 9 B 19 S 33 notably predicted to reach 80 mS cm −1 . However, experimental validation of these theoretical predictions remains absent. This work addresses this gap by detailing a successful synthesis of the previously elusive Li 9 B 19 S 33 phase, facilitated by in situ temperature dependent powder X-ray diffraction. Our findings reveal the peritectic nature of phase formation, necessitating an excess of boron sulfide in the reaction mixture. We further present a comprehensive structural characterization of Li 9 B 19 S 33 utilizing spectroscopic techniques like NMR, FT-IR, and diffuse reflectance and report on its ionic conductivity. Solid-state 6 Li NMR line narrowing experiments revealed an ion mobility activation energy of 0.26 eV whereas activation energies derived from impedance spectroscopy measurements were significantly higher, resulting in lower than theoretically predicted ionic conductivity.

Oppong, Richeal A. [Iowa State Univ., Ames, IA (Un↗