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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 163 records · Page 9
All sourcesNASA NTRSDOE OSTI
DOE OSTI2019

Mesoscale crystal plasticity modeling of nanoscale Al–Al 2 Cu eutectic alloy

Nanolaminated composites composed of alternate metal and intermetallic or ceramic lamellae exhibit high strength, high strain hardening rate and measurable plasticity at ambient and elevated temperatures. Due to the difference in plastic deformation capability between the two phases, structural instability occurs in hard lamellae associated with buckling when a compression strain is applied parallel to the lamellae. Taking nanoscale Al–Al 2 Cu eutectic alloy as a model system, we develop a mesoscale crystal plasticity (CP) model based on the confined layer slip (CLS) mechanism (referred to as CLS-CP) to understand the buckling behavior of the nanolaminates. In the CLS-CP model, buckling in Al 2 Cu lamellae is constrained by the elastic-plastic deformation of Al lamellae. The critical resolved shear stress for dislocation slip in Al lamellae varies with layer thickness, estimated by the CLS mechanism. To capture the essential features of confined layer slip mechanism that dislocations propagate within the layer and are deposited at the interfaces, plastic deformation in each lamella is the same through the layer thickness. The variation of elastic deformation through the layer thickness is captured through dividing each Al lamella into three or more elements that have the same plastic deformation through the thickness. In comparison, we also conduct standard crystal plasticity modeling in which plastic deformation in the three elements through the layer thickness is calculated individually according to phenomenological power law. In these simulations, plasticity in Al 2 Cu lamellae is modeled with slips on {121} planes due to the slip continuity across the interface, which have been observed in our recent experiments. The CLS-CP model is able to predict mechanical properties of nano-scale lamellar materials. In contrast, the standard CP model is more suitable to study deformation behavior of sub-micro scale lamellar materials. In conclusion, the CLS-CP model calculations reveal that critical compression strain corresponding to buckling increases as layer thickness decreases, which agree with micro-pillar compression tests.

36 MATERIALS SCIENCE↗
DOE OSTI2020

An energy-based coupling approach to nonlocal interface problems.

Nonlocal models provide accurate representations of physical phenomena ranging from fracture mechanics to complex subsurface flows, settings in which traditional partial differential equation models fail to capture effects caused by long-range forces at the microscale and mesoscale. However, the application of nonlocal models to problems involving interfaces, such as multimaterial simulations and fluid-structure interaction, is hampered by the lack of a physically consistent interface theory which is needed to support numerical developments and, among other features, reduces to classical models in the limit as the extent of nonlocal interactions vanish. In this paper, we use an energy-based approach to develop a formulation of a nonlocal interface problem which provides a physically consistent extension of the classical perfect interface formulation for partial differential equations. Numerical examples in one and two dimensions validate the proposed framework and demonstrate the scope of our theory.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2020

USACE FUSRAP Records Management Challenges in the Digital Age - 20242

In late 2016, the U.S. Army Corps of Engineers (USACE) implemented a Headquarters-supported nationwide records management initiative managed by the USACE-New England District to address the digitization and organization of Formerly Utilized Sites Remedial Action Program (FUSRAP) project files. This initiative will prepare USACE FUSRAP for moving toward a fully electronic system of records management. Additionally, the records management initiative streamlines the process and prepares the Administrative Record (AR) and Permanent Record (PR) file for transfer from USACE to the U.S. Department of Energy (DOE)-Office of Legacy Management (LM) following project closeout. Over the past couple of years, USACE and DOE-LM have been working to finalize a joint guidance document to assist in the FUSRAP records transition process. However, there remain key records management topics that require further discussion and development. Specifically, these topics include the implementation, process, and procedure for the capture of social media records and compliance with Section 508 of the Rehabilitation Act of 1973 (29 USC 794d), as amended. Due to advances in technology and the ease of communication it provides, USACE is using social media more often to interface with the public than 5, 10 or 15 years ago. The identification and capture of these records are challenging because it requires each USACE district or producer of a record to track what has been released through social media so that it can be captured as part of the AR or PR. USACE is currently evaluating processes and procedures for social media records capture. This paper explores how social media is being used by USACE across FUSRAP projects and best practices for the capture of social media records. Public accessibility to the project AR is required under the Comprehensive Environmental Response, Compensation, and Liability Act, which USACE FUSRAP must follow. As USACE FUSRAP ARs are converted to a digital format, greater accessibility to the files can be provided through web sites or other electronic media. However, Section 508 of the Rehabilitation Act must be considered when releasing electronic files to the public. Under Section 508, government agencies must ensure that information is made available to the public in a format that provides equal access to persons with disabilities. This paper discusses the electronic records requirements under Section 508 and addresses broad implementation of compliance across large digital records sets. Records management challenges are presented in the context of the FUSRAP records management program; however, these records management considerations and best practices are applicable across all Federal agency records management programs. Examples presented will further aid in understanding electronic records requirements that may be included on new USACE FUSRAP contracts as well as upcoming National Archives Records Administration requirements that will move us toward an electronic government. (authors)

12 MANAGEMENT OF RADIOACTIVE AND NON-RADIOACTIVE W↗
DOE OSTI2024

The Effect of Spatially Varying Collision Frequency on the Development of the Rayleigh–Taylor Instability

Abstract The Rayleigh–Taylor (RT) instability is ubiquitously observed, yet has traditionally been studied using ideal fluid models. Collisionality can vary strongly across the fluid interface, and previous work demonstrates the necessity of kinetic models to completely capture dynamics in certain collisional regimes. Where previous kinetic simulations used spatially and temporally constant collision frequency, this work presents five-dimensional (two spatial, three velocity dimensions) continuum-kinetic simulations of the RT instability using a more realistic spatially varying collision frequency. Three cases of collisional variation are explored for two Atwood numbers: low to intermediate, intermediate to high, and low to high. The low-to-intermediate case exhibits no RT instability growth, while the intermediate-to-high case is similar to a fluid-limit kinetic case with interface widening biased toward the lower-collisionality region. A novel contribution of this work is the low-to-high collisionality case that shows significantly altered instability growth through an upward movement of the interface and damped spike growth due to increased free-streaming particle diffusion in the lower region. Contributions to the energy flux from the non-Maxwellian portions of the distribution function are not accessible to fluid models and are greatest in magnitude in the spike and regions of low collisionality. Increasing the Atwood number results in greater RT instability growth and reduced upward interface movement. Deviation of the distribution function from Maxwellian is inversely proportional to collision frequency and concentrated around the fluid interface. The linear phase of RT instability growth is well described by theoretical linear growth rates accounting for viscosity and diffusion.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2018

Resistive switching effect of YBa2Cu3O7–x/Nb:SrTiO3 heterostructure

Highlights: • Resistive switching effects of Nb:SrTiO{sub 3} with different electrodes were examined. • Effects of charge trap and interface barrier on the resistive switching effects were studied. • Current transmission properties of Nb:SrTiO{sub 3} under the low- and high- resistance states were analyzed. - Abstract: In this study, YBa{sub 2}Cu{sub 3}O{sub 7―x}/Nb:SrTiO{sub 3} (YBCO/Nb:STO) planar heterostructure was prepared on Nb:SrTiO{sub 3} (Nb:STO) substrate by sol-gel method. The I–V curves revealed that the structure exhibited excellent resistive switching (RS) effect. Current transmission characteristics of the heterostructure prepared using different electrodes and Nb:STO were analyzed. Results indicated that the RS effect was caused by the capture and escape of the electrons from the charge trap at the interface between electrode and Nb:STO. Schottky barrier was a prerequisite for the RS effect. Further investigation of the current transport properties of the YBCO/Nb:STO heterostructure at low temperature revealed that the current transport was affected by its own carriers and charge traps when the heterostructure was under low-resistance state, and the current decreased with decreasing temperature. Owing to the decrease in barrier height, the current increased with decreasing temperature under high-resistance state, with current transport properties exhibiting Schottky emission characteristics.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2019

Molecular-level origin of the carboxylate head group response to divalent metal ion complexation at the air-water interface

We exploit gas-phase cluster ion techniques to provide insight into the local interactions underlying divalent metal ion-driven changes in the spectra of carboxylic acids at the air-water interface. This information is used to clarify the experimental findings of surface sensitive spectroscopies that the CO stretching bands of long chain acids appear at very similar energies when the head group is deprotonated by high sub-phase pH or is exposed to relatively high concentrations of Ca2+ divalent metal ions (e.g., Ca2+ and Mg2+). To this end, we report the evolution of the vibrational spectra of size-selected [Ca2+·RCO2¯]+·(H2O)n=0-14 and RCO2¯·(H2O)n=0-14 cluster ions obtained using infrared photofragmentation mass spectrometry toward the features observed at the air-water interface. The carboxylate with R = -CD2CD3 was chosen in order to capture the longer chain behavior and to suppress band congestion that complicates the spectra of the light isotopologue. Surprisingly, not only does stepwise hydration of the RCO2¯ anion and the [Ca2+·RCO2¯]+ contact ion pair yield solvatochromic responses in opposite directions, but in both cases the responses of the two CO bands (?_s^COO and ?_as^COO) to hydration are opposite to each other! The result is that the two CO bands evolve toward their interfacial and bulk asymptotes from opposite directions. Theoretical simulations of the [Ca2+·RCO2¯]+·(H2O)n clusters indicate that the metal ion remains directly bound to the head group in a contact ion pair motif as the asymmetric CO stretch converges at the bulk value by n = 12, establishing that direct metal complexation can account for the interfacial and bulk behavior. We discuss these effects in the context of a qualitative model that invokes the water network-dependent local electric field along the C-C bond connecting the head group to the tail as the key parameter driving the observed trends. M.A.J. and H.C.A. thank the National Science Foundation through the NSF Center for Aerosol Impacts on Chemistry of the Environment (NSF-CAICE), CHE-1305427 for supporting this work. M.A.J. thanks the Air Force Office of Scientific Research for the cryogenic spectrometer used in the gas phase experiments. K.D.J. thanks the Department of Energy under grant no. DE-FG02-00ER15066. C.J. Mundy and S.M. Kathmann are supported by the U.S. Department of Energy, Office of Science, Office of Basic Energy Sciences, Division of Chemical Sciences, Geosciences & Biosciences. M.D. Baer was supported by the U.S. Department of Energy, Office of Basic Energy Sciences, Biomolecular Materials Program at PNNL. PNNL is operated by Battelle Memorial Institute for the U.S. Department of Energy under Contract No. DE-AC05- 76RL01830. Computing resources for the calculation of harmonic spectra were allocated by PNNL’s Institutional Computing program.

Denton, Joanna↗
DOE OSTI2019

A sharp interface model for deterministic simulation of dendrite growth

A high order level set model is developed for deterministic simulation of dendritic growth in unstable solidifying systems. The model captures motion of the front implicitly on a structured finite difference grid, enables calculation of its geometric properties and also applies boundary conditions on the immersed interface. Interfacial capillary effect is incorporated in the model through the Gibbs-Thomson condition. Canonical problems for evaluating grid convergence of the numerical method and validation tests for stability of a growing nucleus in the presence of isotropic surface tension are presented. The growth morphology of solidifying nuclei in undercooled metallic melts is quantitatively analyzed. Effects of crystal anisotropy and melt undercooling on the front geometry, propagation speed and formation of branched dendritic structures are examined. In conclusion, the complex morphological changes, such as remelting of secondary perturbations under specific conditions of undercooling, are also captured during the quantitative analysis.

36 MATERIALS SCIENCE↗
DOE OSTI2022

Self-mixing in microtubule-kinesin active fluid from nonuniform to uniform distribution of activity

Active fluids have applications in micromixing, but little is known about the mixing kinematics of systems with spatiotemporally-varying activity. To investigate, UV-activated caged ATP is used to activate controlled regions of microtubule-kinesin active fluid and the mixing process is observed with fluorescent tracers and molecular dyes. At low Péclet numbers (diffusive transport), the active-inactive interface progresses toward the inactive area in a diffusion-like manner that is described by a simple model combining diffusion with Michaelis-Menten kinetics. At high Péclet numbers (convective transport), the active-inactive interface progresses in a superdiffusion-like manner that is qualitatively captured by an active-fluid hydrodynamic model coupled to ATP transport. Results show that active fluid mixing involves complex coupling between distribution of active stress and active transport of ATP and reduces mixing time for suspended components with decreased impact of initial component distribution. This work will inform application of active fluids to promote micromixing in microfluidic devices.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2021

Path-synchronous performance monitoring of interconnection networks based on source code attribution

Examples disclosed herein relate to path-synchronous performance monitoring of an interconnection network based on source code attribution. A processing node in the interconnection network has a profiler module to select a network transaction to be monitored, determine a source code attribution associated with the network transaction to be monitored, and issue a network command to execute the network transaction to be monitored. A logger module creates, in a buffer, a node temporal log associated with the network transaction and the network command. A drainer module periodically captures the node temporal log. The processing node has a network interface controller to receive the network command and mark a packet generated for the network command to be temporally tracked and attributed back to the source code attribution at each hop of the interconnection network traversed by the marked packet.

Chabbi, Milind M.↗
DOE OSTI2022

Capturing the swelling of solid-electrolyte interphase in lithium metal batteries

Although liquid-solid interfaces are foundational in broad areas of science, characterizing this delicate interface remains inherently difficult because of shortcomings in existing tools to access liquid and solid phases simultaneously at the nanoscale. This leads to substantial gaps in our understanding of the structure and chemistry of key interfaces in battery systems. We adopt and modify a thin film vitrification method to preserve the sensitive yet critical interfaces in batteries at native liquid electrolyte environments to enable cryo–electron microscopy and spectroscopy. We report substantial swelling of the solid-electrolyte interphase (SEI) on lithium metal anode in various electrolytes. Here, the swelling behavior is dependent on electrolyte chemistry and is highly correlated to battery performance. Higher degrees of SEI swelling tend to exhibit poor electrochemical cycling.

25 ENERGY STORAGE↗
DOE OSTI2018

NATCARB

The National Carbon Sequestration Database (NATCARB) is a geographic information system (GIS)-based tool for viewing carbon capture, use and storage (CCUS) potential across the United States. Through a graphical user interface, NATCARB displays locations and associated metadata about stationary CO2 sources and potential geologic sinks. Users can access, query and model, analyze, display, and download CO2 storage resource data.

Atlas↗
DOE OSTI2020

Oxidation and microstructure of SiC f /SiC composites in moist air up to 1600°C by X‐ray tomographic characterization

Abstract SiC f /SiC composites that possess PyC or BN interface layers were fabricated and then oxidized in moist air at 1000, 1200, 1400, and 1600°C. High‐resolution CT was used for capturing 3D images and quantifying the SiC phase, mesophase, and voids. The oxidation behavior and microstructural evolution of SiC f /SiC with PyC or BN interface are discussed in this study. The microstructure of the SiC f /SiC with a PyC layer was seriously damaged in moist air at high temperature, whereas the BN interface layer enhanced the oxidation resistance of the SiC f /SiC. These results are also confirmed by using XRD, oxidation mass gain, tensile testing, and SEM measurements. The results of the oxidation behavior and microstructural evolution for SiC f /SiC oxidized in dry air are also compared with the results of this study. Comparing the SiC f /SiC with a PyC interface layer, the composite with a BN interface layer oxidized in moist air exhibits a high void growth rate and a low SiO 2 grain growth rate from 1000 to 1600°C. This work will provide guidance for predicting the service life of SiC f /SiC for multiscale damage rate models of materials at a local scale and will also provide guidance on the life service design of SiC f /SiC materials.

Lu, Zilong↗
DOE OSTI2018

Molecularly Mixed Composite Membranes for Advanced Separation Processes

Porous organic cages (POCs) are individual soluble, porous molecules. Additionally, when fabricated into mixed-matrix membranes (MMMs), the soluble POC molecules have the potential to exhibit intimate molecular-level mixing with the polymer matrix. POCs have only recently been incorporated into mixed matrix membrane materials, but this process has not yet resulted in significant improvements of membrane performance. Now, vertex-functionalized amorphous scrambled porous organic cages (ASPOCs) have been utilized as membrane performance enhancers and the amorphous ASPOC mixtures are observed to distribute throughout the matrix without any indication of particle formation or agglomeration, creating unique, molecularly mixed composite membranes. Overall, the molecularly mixed composite membrane provide significant increases in both membrane permeability and selectivity, offering new avenues for creation of membranes with unique properties in industrially relevant separations.

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

Combined visualisation of cavitation and vortical structures in a real-size optical diesel injector

A high-speed flow visualisation set-up comprising of combined diffuse backlight illumination (DBI) and schlieren imaging has been developed to illustrate the highly transient, two-phase flow arising in a real-size optical fuel injector. The different illumination nature of the two techniques, diffuse and parallel light respectively, allows for the capturing of refractive-index gradients due to the presence of both interfaces and density gradients within the orifice. Hence, the onset of cavitation and secondary-flow motion within the sac and injector hole can be concurrently visualised. Experiments were conducted utilising a diesel injector fitted with a single-hole transparent tip (ECN spray D) at injection pressures of 700–900 bar and ambient pressures in the range of 1–20 bar. High-speed DBI images obtained at 100,000 fps revealed that the orifice, due to its tapered layout, is mildly cavitating with relatively constant cavity sheets arising mainly in regions of manufacturing imperfections. Nevertheless, schlieren images obtained at the same frame rate demonstrated that a multitude of vortices with short lifetimes arise at different scales in the sac and nozzle regions during the entire duration of the injection cycle but the vortices do not necessarily result in phase change. The magnitude and exact location of coherent vortical structures have a measurable influence on the dynamics of the spray emerging downstream the injector outlet, leading to distinct differences in the variation of its cone angle depending on the injection and ambient pressures examined.

42 ENGINEERING↗
DOE OSTI2021

Analysis of a new multispecies tumor growth model coupling 3D phase-fields with a 1D vascular network

In this study, we present and analyze a mathematical model for tumor growth incorporating ECM erosion, interstitial flow, and the effect of vascular flow and nutrient transport. The model is of phase-field or diffused-interface type in which multiple phases of cell species and other constituents are separated by smooth evolving interfaces. The model involves a mesoscale version of Darcy’s law to capture the flow mechanism in the tissue matrix. Modeling flow and transport processes in the vasculature supplying the healthy and cancerous tissue, one-dimensional (1D) equations are considered. Since the models governing the transport and flow processes are defined together with cell species models on a three-dimensional (3D) domain, we obtain a 3D–1D coupled model.

3D–1D coupled blood flow models↗
DOE OSTI2024

Molecular-scale insights into the electrical double layer at oxide-electrolyte interfaces

The electrical double layer (EDL) at metal oxide-electrolyte interfaces critically affects fundamental processes in water splitting, batteries, and corrosion. However, limitations in the microscopic-level understanding of the EDL have been a major bottleneck in controlling these interfacial processes. Herein, we use ab initio-based machine learning potential simulations incorporating long-range electrostatics to unravel the molecular-scale picture of the EDL at the prototypical anatase TiO 2 -electrolyte interface under various pH conditions. Our large-scale simulations, capable of capturing interfacial water dissociation/recombination reactions and electrolytic proton transport, provide unprecedented insights into the detailed structure of the EDL. Moreover, the larger capacitance of the EDL under basic relative to acidic conditions, originating from the higher affinity of the cations for the oxide surface, is found to give rise to distinct charging mechanisms on negative and positive surfaces. Our results are validated by the agreement between the computed EDL capacitance and experimental data.

Chemical physics↗
DOE OSTI2023

GnarlyX: Eulerian multi-material hydrodynamics coupled to equation of state and hyperelastic, plastic constitutive models

GnarlyX is a new hydrocode for direct numerical simulations of the microstructural behavior of high explosives at the mesoscale. We summarize the computational framework for multidimensional, Eulerian multi-material hydrodynamics coupled to EOS and hyperelastic, plastic constitutive models. We present 1D verification tests of multi-material only and combined multimaterial and strength capabilities with comparisons to exact solutions of shock states resulting from an incident shock impacting the material interface of PBX9502 and aluminum. We show that GnarlyX performs well in capturing the resulting shock waves in examining numerical convergence with exact solutions. In later work, we will summarize the thermomechanics and multi-dimensional, parallel computing capabilities in GnarlyX with multi-dimensional verification tests.

42 ENGINEERING↗