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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 559 records · Page 31
All sourcesNASA NTRSDOE OSTI
DOE OSTI2019

Hourly and daily rainfall intensification causes opposing effects on C and N emissions, storage, and leaching in dry and wet grasslands

Climate change is expected to alter hourly and daily rainfall regimes and, in turn, the dynamics of ecosystem processes controlling greenhouse gas emissions that affect climate. Here, we investigate the effects of expected twenty-first century changes in hourly and daily rainfall on soil carbon and nitrogen emissions, soil organic matter (SOM) stocks, and leaching using a coupled mechanistic carbon and nitrogen soil biogeochemical model (BAMS2). The model represents various abiotic and biotic processes involving 11 SOM pools. These processes include fungal depolymerization, heterotrophic bacterial mineralization, nitrification, denitrification, microbial mortality, necromass decomposition, microbial response to water stress, protection, aqueous advection and diffusion, aqueous complexation, and gaseous dissolution. Multi-decadal modeling with varying rainfall patterns was conducted on nine Australian grasslands in tropical, temperate, and semi-arid regions. Our results show that annual CO 2 emissions in the semi-arid grasslands increase by more than 20% with a 20% increase in annual rainfall (with no changes in the rainfall timing), but the tropical grasslands have opposite trends. A 20% increase in annual rainfall also increases annual N 2 O and NO emissions in the semi-arid grasslands by more than 10% but decreases emissions by at least 25% in the temperate grasslands. When subjected to low frequency and high magnitude daily rainfall events with unchanged annual totals, the semi-arid grasslands are the most sensitive, but changes in annual CO 2 emissions and SOM stocks are less than 5 %. Finally, intensification of hourly rainfall did not significantly alter CO 2 emissions and SOM stocks but changed annual NH 3 emissions in the tropical grasslands by more than 300%.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2018

Multimodal characterization of solution-processed Cu3SbS4 absorbers for thin film solar cells

The most efficient inorganic thin film chalcogenide-based solar cells use CdTe or CuInGaSe2 (CIGS) as absorber layers, which rely on toxic (Cd) and/or scarce elements (In, Te). The desire for more sustainable solar cells has led to the development of Earth abundant and non-hazardous chalcogenide absorbers. Cu3SbS4 (famatinite) is a promising Earth abundant p-type semiconductor that has a low direct band gap (0.9–1.05 eV), is a superabsorber (absorption coefficient 104–105 cm1), and has potential in low-cost, thin-film solar cells. Although these properties make the Cu3SbS4 phase stand out as a promising material for photovoltaics, to date Cu3SbS4 solar cells have only achieved low efficiencies. In this study, we demonstrate a method for synthesizing Cu3SbS4 nanocrystals and formation of thin-films by coating nanocrystal precursors onto substrates. Optical, structural, and chemical state characterization were performed before and after thermal processing of the Cu3SbS4 films. A detailed experimental analysis of the bulk and surfaces of the Cu3SbS4 absorber films indicate that phase stability and preferential copper oxidation at the surface may limit device performance for Cu3SbS4 based solar cells. These findings may provide significant insight on how to improve Cu3SbS4 based solar cell performance by controlling processing conditions. This research was funded by the United States National Science Foundation – Scalable Nanomanufacturing program (Grant CBET-1449383). A portion of this research was performed at the Northwest Nanotechnology Infrastructure, a member of the National Nanotechnology Coordinated Infrastructure, which is supported by the National Science Foundation (Grant ECCS- 1542101). The acquisition of the OSU Titan TEM was supported by the National Science Foundation via the Major Research Instrumentation (MRI) program under Grant No. 1040588, the Murdock Charitable Trust, and the Oregon Nanoscience and Microtechnologies Institute (ONAMI). XANES spectra were obtained through an approved program user proposal at the Advanced Light Source, which is a DOE Office of Science User Facility under contract no. DE-AC02-05CH11231. The ALS approved program user proposal beam time was obtained through the chemical imaging initiative, an LDRD program at PNNL. We acknowledge Trey Diulus and Dr Igor Lyubinetsky for their assistance with the XPS experiments.

Albuquerque, Gustavo H.↗
DOE OSTI2022

Forest Canopy Density Effects on Snowpack Across the Climate Gradients of the Western United States Mountain Ranges

Limitations inherent to field studies such as limited spatial and temporal coverage has made it very challenging, if not impossible, to explicitly disentangle the effect of canopy density from climate on snowpack dynamics. Hence, our understanding of how variations in canopy density can affect snow processes under diverse climate conditions has been limited. To address this knowledge gap, this study uses a physics-based modeling approach to represent most key processes that drive snow accumulation and melt in the open and forest with varied forest density, across the climate gradients of the Western U.S. mountain ranges, as represented by 228 Snow Telemetry (SNOTEL) locations. Simulations suggest that, under most winter climate conditions, canopy density exerts a strong influence on under-canopy snowpack dynamics and their controlling processes. Changing canopy density can shift the direction of the modeled differential peak snow accumulation and snow disappearance date (SDD) between the open and forest. For example, while simulated snowpack lasts longer in the open than the high-density forest at most wet/warm and dry/cold locations by up to 55 days, about 90% of all locations show a longer snow duration in the low-density forest by up to 27 days as compared to the open. Interannual variability in climate can also change the magnitude and direction of canopy impact on snow processes. By comparing model simulations to published field observations, and we also identify conditions that require additional field observations to improve process-scale understanding of forest-snow interaction.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2011

Quantum Optimal Control of Single Harmonic Oscillator under Quadratic Controls together with Linear Dipole Polarizability: A Fluctuation Free Expectation Value Dynamical Perspective

In this study, the optimal control equations for one dimensional quantum harmonic oscillator under the quadratic control operators together with linear dipole polarizability effects are constructed in the sense of Heisenberg equation of motion. A numerical technique based on the approximation to the non-commuting quantum mechanical operators from the fluctuation free expectation value dynamics perspective in the classical limit is also proposed for the solution of optimal control equations which are ODEs with accompanying boundary conditions. The dipole interaction of the system is considered to be linear, and the observable whose expectation value will be suppressed during the control process is considered to be quadratic in terms of position operator x. The objective term operator is also assumed to be quadratic.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2015

Elimination of carbon vacancies in 4H-SiC employing thermodynamic equilibrium conditions at moderate temperatures

The carbon vacancy (V{sub C}) is a major point defect in high-purity 4H-SiC epitaxial layers limiting the minority charge carrier lifetime. In layers grown by chemical vapor deposition techniques, the V{sub C} concentration is typically in the range of 10{sup 12 }cm{sup −3}, and after device processing at temperatures approaching 2000 °C, it can be enhanced by several orders of magnitude. In the present study, both as-grown layers and a high-temperature processed one have been annealed at 1500 °C and the V{sub C} concentration is demonstrated to be strongly reduced, exhibiting a value of only a few times 10{sup 11 }cm{sup −3} as determined by deep-level transient spectroscopy measurements. The value is reached already after annealing times on the order of 1 h and is evidenced to reflect thermodynamic equilibrium under C-rich ambient conditions. The physical processes controlling the kinetics for establishment of the V{sub C} equilibrium are estimated to have an activation energy below ∼3 eV and both in-diffusion of carbon interstitials and out-diffusion of V{sub C}'s are discussed as candidates. This concept of V{sub C} elimination is flexible and readily integrated in a materials and device processing sequence.

36 MATERIALS SCIENCE↗
DOE OSTI2023

Shower thoughts: why scientists should spend more time in the rain

Abstract Stormwater is a vital resource and dynamic driver of terrestrial ecosystem processes. However, processes controlling interactions during and shortly after storms are often poorly seen and poorly sensed when direct observations are substituted with technological ones. We discuss how human observations complement technological ones and the benefits of scientists spending more time in the storm. Human observation can reveal ephemeral storm-related phenomena such as biogeochemical hot moments, organismal responses, and sedimentary processes that can then be explored in greater resolution using sensors and virtual experiments. Storm-related phenomena trigger lasting, oversized impacts on hydrologic and biogeochemical processes, organismal traits or functions, and ecosystem services at all scales. We provide examples of phenomena in forests, across disciplines and scales, that have been overlooked in past research to inspire mindful, holistic observation of ecosystems during storms. We conclude that technological observations alone are insufficient to trace the process complexity and unpredictability of fleeting biogeochemical or ecological events without the shower thoughts produced by scientists’ human sensory and cognitive systems during storms.

ecosystem functioning↗
DOE OSTI2015

Underground test coordination at the waste isolation pilot plant - 15229

Underground test coordination is a critical component of safe and efficient conduct of testing operations in a working underground research laboratory (URL). This is particularly important when planning and implementing large, multi-organizational field-scale test programs, when the URL is co-located with an operating repository, or when the host facility, such as the Waste Isolation Pilot Plant (WIPP), is recovering from off-normal events. As such, the Department of Energy Carlsbad Field Office developed an Integrated Project Team (IPT) charter in late 2013 establishing the WIPP underground Test Coordination Office (TCO). The IPT was established to ensure that underground science activities are coordinated, implemented, and managed in an integrated, consistent, efficient, cost-effective, safe, and environmentally compliant manner that maintains quality assurance standards. This is done while ensuring testing operations do not interfere with the WIPP's primary mission, the disposal of transuranic (TRU) waste, and at present, the recovery of WIPP operations. This paper reports the current status of the WIPP underground science and testing programs within the framework of the WIPP stabilization and recovery activities and describes the role of the TCO for current activities as well as for the long-term success of an underground research laboratory. As a result of the underground fire and radiological incident of early February 2014, during this recent period of WIPP recovery, the TCO is ensuring the requirements of the scientific programs are met and that work activities are planned and implemented in compliance with enhanced work control processes and corrective actions imposed at WIPP. This paper addresses the impacts of the accidents at WIPP on the many science experiments that were in process when the events occurred. It presents the plans for their recovery in concert with WIPP's recovery plans, and summarizes the impacts of new underground processes and procedures that will be imposed on the science work as a result. (authors)

12 MANAGEMENT OF RADIOACTIVE AND NON-RADIOACTIVE W↗
DOE OSTI2020

Diagnosis of convective organization and cold pools using ARM datasets and evaluation of a unified convection parameterization (UNICON)

Tropical thunderstorms often cluster together. Studies have suggested that the degree to which the tropical thunderstorms are clustered impacts Earth's energy balance and water cycle, as well as extreme precipitation events. However, the processes controlling the spatial distribution of the thunderstorms are poorly understood and are not properly represented in most computer models for weather and climate prediction. Under the goals of better understanding how convection organizes at the mesoscale and advancing the representation of mesoscale convective organization in global climate models, we i) objectively quantified the degrees of convective organization and diagnosed cold pool processes using ARM field campaign observations, ii) examined the organization processes in storm-resolving model simulations, and iii) evaluated the impacts of mesoscale convective organization in global model simulations. The project yielded a firm reference against which the global model representation of mesoscale convective organization and cold pools can be evaluated against and shed new light into the role of parameterized convective organization in the global model simulation of the basic state and variability. Our results revealed two distinct phases of convective clustering during the two-day rain episodes (Cheng et al. 2018) and a new mechanism through which vertical wind shear in the low-troposphere can aid convective organization over tropical oceans (Cheng et al. 2020). It was demonstrated that the interactive representation of cold pools and mesoscale convective organization is key for global models to successfully simulate both the mean state and intraseasonal variability in the tropics (Ahn et al. 2019; 2020).

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2018

Graphene milling dynamics during helium ion beam irradiation

We explore the potential of the Helium Ion Microscope (HIM) as a tool for direct-write patterning of graphene and describe the underlying processes of graphene milling with image data processing. Controlled helium ion irradiation of suspended graphene conducted while monitoring the mill in-situ revealed the localized formation of nanopores, their growth, and coalescence. We also explore the effects of defects on the milling dynamics, and show that pre-exposed membranes rupture by cracking and rapid crack propagation at the edges of the growing defects. The mechanism for the rupturing process is described by local defect formation by excessive irradiation of helium ions, dictated by the scanning direction of the beam. As a result, these findings enrich fundamental understanding of the graphene milling process with a helium ion beam that, is necessary for high-resolution and high throughput patterning of graphene with nanoscale precision.

36 MATERIALS SCIENCE↗
DOE OSTI2023

Probing pH-Dependent Dehydration Dynamics of Mg and Ca Cations in Aqueous Solutions with Multi-Level Quantum Mechanics/Molecular Dynamics Simulations

The dehydration of aqueous calcium and magnesium cations is the most fundamental process controlling their reactivity in chemical and biological phenomena, such as the formation of ionic solids or passing through ion channels. It holds particular relevance in light of recent advancements in the development of carbon capture techniques that rely on mineralization for long-term carbon storage. Specifically, dehydration of Ca 2+ and Mg 2+ is a key step in proposed carbon capture processes aiming to exploit the relatively high concentration of dissolved carbon dioxide in seawater via the formation of carbonate minerals from solvated Ca 2+ and Mg 2+ cations for sequestration and storage. Nevertheless, atomic-scale understanding of the dehydration of aqueous Ca 2+ and Mg 2+ cations remains limited. Here, we utilize rare event sampling via density functional theory molecular dynamics and embedded wavefunction theory calculations to elucidate the dehydration dynamics of aqueous Ca 2+ and Mg 2+ . Emphasis is placed on the investigation of the effect pH has on the stability of the different coordination environments. Here, our results reveal significant differences in the dehydration dynamics of the two cations and provide insight into how they may be modulated by pH changes.

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

Atomic force microscopy phase imaging of epitaxial graphene films

Abstract Dynamic mode atomic force microscopy phase imaging is known to produce distinct contrast between graphene areas of different atomic thickness. But the intrinsic complexity of the processes controlling the tip motion and the phase angle shift excludes its use as an independent technique for a quantitative type of analysis. By investigating the relationship between the phase shift, the tip-surface interaction, and the thickness of the epitaxial graphene areas grown on silicon carbide, we shed light on the origin of such phase contrast, and on the complex energy dissipation processes underlying phase imaging. In particular, we study the behavior of phase shift and energy dissipation when imaging the interfacial buffer layer, single-layer, and bilayer graphene regions as a function of the tip-surface separation and the interaction forces. Finally, we compare these results with those obtained on differently-grown quasi free standing single- and bilayer graphene samples.

Lavini, Francesco (ORCID:0000000257223040)↗
DOE OSTI2022

Perspectives on Polyolefin Catalysis in Microfluidics for High-Throughput Screening: A Minireview

Polyolefins are the largest produced plastics in the world which traditionally employ continuous stirred tank reactors and fluidized bed reactors for commercial production. The operating condition, reaction kinetics, and molecular interactions inside the reactor strongly affect the polyolefin properties, which require stringent process control in conventional procedures. Understanding the catalytic pathway, behavior of polymer particles and effect of reactor conditions are essential for designing specific polymer properties, namely the molecular weight, chain length, polydispersity, etc. Microfluidics can play a significant role in designing polymers tailored to the user needs. Smaller channel dimensions help obtain uniform reaction conditions over the length of the microfluidic reactor in a controlled environment. With real-time monitoring techniques in microfluidics, even single particle growth of polymer can be studied to understand the parameters affecting the polymer properties. High throughput microfluidics can help catalyst screening in a short duration with less consumption of reagents generating less waste. When supplemented with efficient machine learning algorithms, automated high throughput microfluidics has the potential to rapidly optimize the process and develop new knowledge even with a limited data set. When trained on data sets generated using microfluidic experiments that are designed efficiently with working knowledge of the process, machine learning algorithms can provide the relationship between the multivariable parameters space and polymer properties, which is not possible with the traditional statistical methods and interpolation techniques. Here, the rise in the utilization of microfluidics, with the advancement of machine learning algorithms, for polyolefin catalysis, highlights the importance of microfluidics for catalyst discovery, parameter optimization, and understanding reaction pathway for producing polymers with specific properties for specialized applications.

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

Aqueous Bromide Discharges from U.S. Coal-Fired Power Plants: Points of Origin, Concentration Ranges, and Effluent Treatment Costs

Bromide discharges from coal-fired power plants have received increased attention from regulatory bodies due to their contribution to the formation of disinfection byproducts (DBPs) in downstream drinking water treatment plants. Here, this paper characterizes the relative contributions of bromide from coal feedstocks and bromine-based mercury control processes, estimates the distribution of bromide concentrations at 85 active coal-fired power plants across the United States (U.S.) with wet flue gas desulfurization units, and estimates the cost of bromide removal from wastewater discharge using year 2020 data. Bromide discharges are estimated at the plant level using a combination of the reported coal rank and composition combusted, estimates of bromide addition in mercury control techniques under multiple halogen addition scenarios, and the estimated flue gas desulfurization (FGD) wastewater flow rate. The median, simulated plant-level estimation of total FGD wastewater flow is 18.3 gallons/min at a bromide concentration of 319 mg/L, equivalent to ~11.6 tonnes/year of bromide discharges to the environment. Next, we evaluated the expected cost of employing the best available technology (BAT) to control bromide discharges in FGD wastewater to prevent contributions to DBP formation. Treatment would need to remove more than 99.8% of bromide to reach the 0.2 mg/L voluntary incentive program (VIP) limit. The total cost of treatment depends on whether disposal is on- or off-site; the average costs for all plants combined come to an average of $110 million ($95.2/kgal) in 2021 U.S. dollars for on-site disposal, or $134 million ($115/kgal) for off-site disposal.

01 COAL, LIGNITE, AND PEAT↗
DOE OSTI2018

Integrating quantitative defense-in-depth metrics into new reactor designs

Risk-informed, performance-based (RIPB) methods have progressed to the point where high-level guidance can be used to augment traditional, deterministic, nuclear safety design practices in areas important to nuclear reactor safety. This paper describes an approach for augmenting the traditional defense-in-depth (DID) qualitative approach with quantitative risk information from a plant-specific probabilistic risk assessment (PRA) in a way that is structured, can be applied on a consistent basis, and allows for clear acceptance criteria. Adding performance-based targets that should be achieved is expected to result in safer and more economical plant designs. Evaluations of DID can be conducted throughout the design process as well as in support of design certification and operating license applications to identify where defense protections could be enhanced or relaxed. Consistent with the United States Nuclear Regulatory Commission's policy statement encouraging greater use of PRA to improve safety decision making and regulatory efficiency, this scenario-based DID method can be used to evaluate changes and overall plant design as part of the normal design control process. Although the RIPB method presented in this paper was developed for application to advanced passive light water reactor designs, the metrics could be tailored to other reactor designs. This risk-informed approach to DID helps to ensure that public and worker risk insights are integrated into the design process holistically.

22 GENERAL STUDIES OF NUCLEAR REACTORS↗
DOE OSTI2017

Chemical evolution of groundwater in the Wilcox aquifer of the northern Gulf Coastal Plain, USA

The Wilcox aquifer is a major groundwater resource in the northern Gulf Coastal Plain (lower Mississippi Valley) of the USA, yet the processes controlling water chemistry in this clastic aquifer have received relatively little attention. The current study combines analyses of solutes and stable isotopes in groundwater, petrography of core samples, and geochemical modeling to identify plausible reactions along a regional flow path ∼300 km long. The hydrochemical facies evolves from Ca-HCO{sub 3} upgradient to Na-HCO{sub 3} downgradient, with a sequential zonation of terminal electron-accepting processes from Fe(III) reduction through SO{sub 4}{sup 2−} reduction to methanogenesis. In particular, decreasing SO{sub 4}{sup 2−} and increasing δ{sup 34}S of SO{sub 4}{sup 2−} along the flow path, as well as observations of authigenic pyrite in core samples, provide evidence of SO{sub 4}{sup 2−} reduction. Values of δ{sup 13}C in groundwater suggest that dissolved inorganic carbon is contributed both by oxidation of sedimentary organic matter and calcite dissolution. Inverse modeling identified multiple plausible sets of reactions between sampled wells, which typically involved cation exchange, pyrite precipitation, CH{sub 2}O oxidation, and dissolution of amorphous Fe(OH){sub 3}, calcite, or siderite. These reactions are consistent with processes identified in previous studies of Atlantic Coastal Plain aquifers. Contrasts in groundwater chemistry between the Wilcox and the underlying McNairy and overlying Claiborne aquifers indicate that confining units are relatively effective in limiting cross-formational flow, but localized cross-formational mixing could occur via fault zones. Consequently, increased pumping in the vicinity of fault zones could facilitate upward movement of saline water into the Wilcox.

58 GEOSCIENCES↗
DOE OSTI2019

Mechanistic origins of stochastic rupture in metals

The classic models for ductile fracture of metals were based on experimental observations dating back to the 1950’s. Using advanced microscopy techniques and modeling algorithms that have been developed over the past several decades, it is possible now to examine the micro- and nano-scale mechanisms of ductile rupture in more detail. This new information enables a revised understanding of the ductile rupture process under quasi-static room temperature conditions in ductile pure metals and alloys containing hard particles. While ductile rupture has traditionally been viewed through the lens of nucleation-growth-and-coalescence, a new taxonomy is proposed involving the competition or cooperation of up to seven distinct rupture mechanisms. Generally, void nucleation via vacancy condensation is not rate limiting, but is extensive within localized shear bands of intense deformation. Instead, the controlling process appears to be the development of intense local dislocation activity which enables void growth via dislocation absorption.

36 MATERIALS SCIENCE↗
DOE OSTI2023

Ply Strength Prediction of Unidirectional Continuous Carbon Fiber Composites

As inhomogeneous orthotropic materials, composite mechanical properties can be difficult to predict. Even with tight fabrication process controls, there is always some microstructural variation that will affect these properties. As a highly defect-dependent phenomena, mechanical strength is even more subject to variation, especially considering that composites exhibit multiple potential failure modes. The most direct way to determine composite material strength is via experimental testing, maintaining loading and specimen morphology as close as possible to the in situ states. When multiple materials and designs are being considered, this process is often prohibitively costly and slow. However, some approximations and rules of thumb can consistently guide the design process and consideration of alternatives.

36 MATERIALS SCIENCE↗