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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 595 records · Page 33
All sourcesNASA NTRSDOE OSTI
DOE OSTI2023

Nonempirical Range-Separated Hybrid Functional with Spatially Dependent Screened Exchange

Electronic structure calculations based on density functional theory (DFT) have successfully predicted numerous ground-state properties of a variety of molecules and materials. However, exchange and correlation functionals currently used in the literature, including semilocal and hybrid functionals, are often inaccurate to describe the electronic properties of heterogeneous solids, especially systems composed of building blocks with large dielectric mismatch. Here, in this study, we present a dielectric-dependent range-separated hybrid functional, screened-exchange range-separated hybrid (SE-RSH), for the investigation of heterogeneous materials. We define a spatially dependent fraction of exact exchange inspired by the static Coulomb-hole and screened-exchange (COHSEX) approximation used in many-body perturbation theory, and we show that the proposed functional accurately predicts the electronic structure of several nonmetallic interfaces, three- and two-dimensional, pristine, and defective solids and nanoparticles.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
NASA NTRS1995

Application Portable Parallel Library

Application Portable Parallel Library (APPL) computer program is subroutine-based message-passing software library intended to provide consistent interface to variety of multiprocessor computers on market today. Minimizes effort needed to move application program from one computer to another. User develops application program once and then easily moves application program from parallel computer on which created to another parallel computer. ("Parallel computer" also include heterogeneous collection of networked computers). Written in C language with one FORTRAN 77 subroutine for UNIX-based computers and callable from application programs written in C language or FORTRAN 77.

Cole, Gary L.↗
DOE OSTI2018

Review of the Scientific Understanding of Radioactive Waste at the U.S. DOE Hanford Site

This paper reviews the origin and chemical and rheological complexity of radioactive waste at the U.S. Department of Energy’s Hanford Site. The waste, stored in underground tanks, was generated via three distinct processes over decades of plutonium extraction operations. Although close records were kept of original waste disposition, tank-to-tank transfers and conditions that impede equilibrium complicate our understanding of the chemistry, phase composition, and rheology of the waste. Tank waste slurries comprise particles and aggregates from nano to micron scales, with varying densities, morphologies, heterogeneous compositions, and complicated responses to flow regimes and process conditions. Further, remnant or changing radiation fields may affect the stability and rheology of the waste. These conditions pose challenges for transport through conduits or pipes to treatment plants for vitrification. Additionally, recalcitrant boehmite degrades glass quality and must be reduced prior to vitrification, but dissolves much more slowly than predicted given surface normalized rates. Existing empirical models based on ex situ experiments and observations lack true predictive capabilities. Recent advances in in situ microscopy, aberration corrected TEM, theoretical modeling across scales, and experimental methods for probing the physics and chemistry at mineral-fluid and mineral-mineral interfaces are being implemented to build robustly predictive physics-based models.

Environmental Molecular Sciences Laboratory↗
DOE OSTI2022

Confinement-Driven Heterogeneous Benzene Crystallization in Silica Nanopores

Nanoconfinement alters the thermodynamics, dynamics, and kinetics of fluids hosted in nanoscale solid nanopores to an extent that depends on the characteristics of the confining space and the chemistry of the confined fluids. Confinement-induced alterations in the phase behavior of confined energetic fluids under high pressure or low temperature are highly relevant to subsurface and subsea phenomena such as fluid flow in porous media, hydrate formation and dissociation, and gas storage capacity. Although extensive efforts have been directed toward understanding the phase behavior of confined fluids, the role of solid-liquid interfaces in the phase transitions of organic liquids has not been resolved yet. Here, we explore the onset and growth of benzene crystallization confined in 6 nm sized SBA-15 silica nanopores in the temperature range 300-200 K using in situ extended range small-angle and wide-angle X-ray scattering (SAXS/WAXS) measurements and atomistic classical molecular dynamics (MD) simulations. The crystallization onset of confined benzene depresses to 265 K compared to the freezing point of bulk benzene ( ~278 K), followed by the continuous growth of the emerged crystals in the pore space with complete crystallization at 200 K. The orientation of the emerged benzene crystals is dominated by parallel (π-π stacking) and perpendicular (T-shape stacking) orientations along the cylindrical pore radius and pore length, respectively. The onset of benzene crystals occurs heterogeneously on the pore surface and grows continuously toward the pore center. Further, confined benzene undergoes a dynamical crossover from fragile to strong dynamics behavior, inferred from the rotational and translational diffusion. The insights provided by this study have significant implications for the phase transitions of confined organic liquids that are relevant to a wide range of applications in the biological, geological, environmental, and chemical fields.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2019

Molecular Interactions at the Cellulose-Lignin Interface Explored via Molecular Simulation

Lignin and cellulose are found ubiquitously in plant cell walls, making them two of the most abundant biopolymers on Earth. In spite of their ubiquity, comparatively little is known quantitatively about their interactions within native biomass, and by extension how their interaction may play a role in biomaterials. The possible binding faces for lignin on crystalline cellulose I-ss and the heterogeneous chemistries found in native lignin typically preclude the isolation of specific interactions for quantitative comparison in the laboratory. In this study, we use molecular simulation to examine individual combinations of binding face and lignin chemistry to quantify lignin-cellulose interactions, including contributions from both specific hydrogen bonds and nonspecific van der Waals interactions. For all lignin chemistries simulated, the hydrophobic 200 face is the preferred for cellulose interactions. For hydrophilic crystalline faces, lignin is found to bind most effectively to the 110 face. The affinity between lignin and cellulose increases as additional lignin methoxy groups are added. These groups increase the lignin-cellulose contact area, increasing the binding affinity. These trends are extended to larger lignin polymers, where the relationships between lignin polymer size and binding affinity are quantified through biased simulation. In this case, the binding surface area between the lignin polymer and the cellulose surface dictates the interaction strength.

09 BIOMASS FUELS↗
DOE OSTI2023

Interface-enhanced conductivities in surfactant-mediated, solution-grown ionic crystalline complexes

Renewable energy is increasingly relying on optimized electrolytes and interfaces. In this work, Tween 20 and sodium chloride are selected as a model system to reveal the effects of surfactants on salt crystallization in the context of ionic conductivity and interface optimization. At a varied crystallization speed and mix ratio, it is demonstrated that the resultant solution-grown ionic crystalline complexes can achieve a highly tunable ion transport with a controllable crystalline interface. X-ray diffraction results rule out the possibility of polymorphism in the NaCl/Tween 20 systems, which further supports the importance of an optimized crystalline network for optimizing permittivity or ionic conductivity. Raman mapping and machine learning techniques are used to perform semantic segmentation on highly heterogeneous NaCl/Tween 20 complexes. Furthermore, FTIR measurements demonstrate that inter- and intra-molecular interactions play critical roles in the formation of these crystals. This work lays a foundation toward future optimization of such complex ion systems for a specific salt or crystallization modifier in energy storage or ion transport applications.

36 MATERIALS SCIENCE↗
NASA NTRS2005

Intelligent Vehicle Health Management

As a part of the overall goal of developing Integrated Vehicle Health Management systems for aerospace vehicles, the NASA Faculty Fellowship Program (NFFP) at Marshall Space Flight Center has performed a pilot study on IVHM principals which integrates researched IVHM technologies in support of Integrated Intelligent Vehicle Management (IIVM). IVHM is the process of assessing, preserving, and restoring system functionality across flight and ground systems (NASA NGLT 2004). The framework presented in this paper integrates advanced computational techniques with sensor and communication technologies for spacecraft that can generate responses through detection, diagnosis, reasoning, and adapt to system faults in support of INM. These real-time responses allow the IIVM to modify the affected vehicle subsystem(s) prior to a catastrophic event. Furthermore, the objective of this pilot program is to develop and integrate technologies which can provide a continuous, intelligent, and adaptive health state of a vehicle and use this information to improve safety and reduce costs of operations. Recent investments in avionics, health management, and controls have been directed towards IIVM. As this concept has matured, it has become clear the INM requires the same sensors and processing capabilities as the real-time avionics functions to support diagnosis of subsystem problems. New sensors have been proposed, in addition, to augment the avionics sensors to support better system monitoring and diagnostics. As the designs have been considered, a synergy has been realized where the real-time avionics can utilize sensors proposed for diagnostics and prognostics to make better real-time decisions in response to detected failures. IIVM provides for a single system allowing modularity of functions and hardware across the vehicle. The framework that supports IIVM consists of 11 major on-board functions necessary to fully manage a space vehicle maintaining crew safety and mission objectives: Guidance and Navigation; Communications and Tracking; Vehicle Monitoring; Information Transport and Integration; Vehicle Diagnostics; Vehicle Prognostics; Vehicle mission Planning; Automated Repair and Replacement; Vehicle Control; Human Computer Interface; and Onboard Verification and Validation. Furthermore, the presented framework provides complete vehicle management which not only allows for increased crew safety and mission success through new intelligence capabilities, but also yields a mechanism for more efficient vehicle operations. The representative IVHM technologies for computer platform using heterogeneous communication, 3) coupled electromagnetic oscillators for enhanced communications, 4) Linux-based real-time systems, 5) genetic algorithms, 6) Bayesian Networks, 7) evolutionary algorithms, 8) dynamic systems control modeling, and 9) advanced sensing capabilities. This paper presents IVHM technologies developed under NASA's NFFP pilot project and the integration of these technologies forms the framework for IIVM.

Paris, Deidre E.↗
DOE OSTI2022

An SECM-Based Spot Analysis for Redoxmer-Electrode Kinetics: Identifying Redox Asymmetries on Model Graphitic Carbon Interfaces

The fundamental process in non-aqueous redox flow battery (NRFB) operation revolves around electron transfer (ET) between a current collector electrode and redox-active organic molecules (redoxmers) in solution. Here, we present an approach utilizing scanning electrochemical microscopy (SECM) to evaluate interfacial ET kinetics between redoxmers and various electrode materials of interest at desired locations. This spot-analysis method relies on the measurement of heterogeneous electron transfer rate constants (k f or k b ) as a function of applied potential (E-E 0 '). As demonstrated by COMSOL simulations, this method enables the quantification of Butler-Volmer kinetic parameters, the standard heterogeneous rate constant, k 0 , and the transfer coefficient, α. Our method enabled the identification of inherent asymmetries in the ET kinetics arising during the reduction of ferrocene-based redoxmers, compared to their oxidation which displayed faster rate constants. Similar behavior was observed on a wide variety of carbon electrodes such as multi-layer graphene, highly ordered pyrolytic graphite, glassy carbon, and chemical vapor deposition-grown graphite films. However, aqueous systems and Pt do not exhibit such kinetic effects. Our analysis suggests that differential adsorption of the redoxmers is insufficient to account for our observations. Displaying a greater versatility than conventional electroanalytical methods, we demonstrate the operation of our spot analysis at concentrations up to 100 mM of redoxmer over graphite films. Looking forward, our method can be used to assess non-idealities in a variety of redoxmer/electrode/solvent systems with quantitative evaluation of kinetics for applications in redox-flow battery research.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2018

Probing Nitrogen-Doping Effects in the Core-Shell Structured Catalysts for Bifunctional Electrocatalysis.

The design of core-shell structured catalysts has attracted wide interests due to their remarkable catalytic performances in many fields. Although the nitrogen doping is often integrated in such kind of catalysts, the main contribution is exclusively attributed to the metal sites or the core-shell configuration. The role of nitrogen doping is often believed to be less important, which remains largely unexplored. Here, in an effort to probe the catalytic role of heterogeneous doping in such core-shell structure, the effect of nitrogen doping on the activation of cobalt and iron carbide-based materials for the electrocatalytic reduction of oxygen and the hydrogen evolution reaction is originally revealed. The nitrogen doping in the core-shell structured biphasic interfaces is found to be of critical importance for triggering the electrocatalytic activity and selectivity. Therefore, this study shows the neglected but critical role of nitrogen doping and biphasic interactions in a core-shell configuration, paving a new pathway towards the performance enhancement.

biphasic interfaces↗
DOE OSTI2018

Pb 2+ –Calcite Interactions under Far-from-Equilibrium Conditions: Formation of Micropyramids and Pseudomorphic Growth of Cerussite

The presence of impurity ions is known to significantly influence mineral surface morphology during crystal growth from aqueous solution, but knowledge on impurity ion-mineral interactions during dissolution under far-from equilibrium conditions remains limited. Here we show that calcite (CaCO 3 ) exhibits a rich array of dissolution features in the presence of Pb. During the initial stage, calcite exhibits non-classical surface features characterized as micro pyramids developed spontaneously in acidic Pb-bearing solutions. Subsequent pseudomorphic growth of cerussite (PbCO 3 ) was observed, where nucleation occurred entirely within a pore space created by dissolution at the calcite/substrate interface. Uneven growth rates yielded a cerussite shell made of lath- or dendritic-shaped crystals. The cerussite phase was separated from the calcite by pores of less than 200 nm under transmission X-ray microscopy, consistent with the interface-coupled dissolution-precipitation mechanism. These results show that impurity metal ions exert significant control over the microscale dissolution features found on mineral surfaces and provide new insights into interpreting and designing micro structures observed in naturally-occurring and synthetic carbonate minerals by dissolution. In addition, heterogeneous micro-environments created in transport limited reactions under pore spaces may lead to unusual growth forms during crystal nucleation and precipitation.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2019

Elucidating the composition of PtAg surface alloys with atomic-scale imaging and spectroscopy

Silver-based heterogeneous catalysts, modified with a range of elements, have found industrial application in several reactions in which selectivity is a challenge. Alloying small amounts of Pt into Ag has the potential to greatly enhance the somewhat low reactivity of Ag while maintaining high selectivity and resilience to poisoning. This single-atom alloy approach has had many successes for other alloy combinations but has yet to be investigated for PtAg. Using scanning tunneling microscopy (STM) and STM-based spectroscopy, we characterized the atomic-scale surface structure of a range of submonolayer amounts of Pt deposited on and in Ag(111) as a function of temperature. Near room temperature, intermixing of PtAg results in multiple metastable structures on the surface. Increasing the alloying temperature results in a higher concentration of isolated Pt atoms in the regions near Ag step edges as well as direct exchange of Pt atoms into Ag terraces. Furthermore, STM-based work function measurements allow us to identify Pt rich areas of the samples. Additionally, we use CO temperature programmed desorption to confirm our STM assignments and quantify CO binding strengths that are compared with theory. Importantly, we find that CO, a common catalyst poison, binds more weakly to Pt atoms in the Ag surface than extended Pt ensembles. Taken together, this atomic-scale characterization of model PtAg surface alloys provides a starting point to investigate how the size and structure of Pt ensembles affect reaction pathways on the alloy and can inform the design of alloy catalysts with improved catalytic properties and resilience to poisoning.

36 MATERIALS SCIENCE↗
DOE OSTI2018

Quasistatic fluid-fluid displacement in porous media: Invasion-percolation through a wetting transition

We study the influence of wettability on the morphology of fluid-fluid displacement through analog porous media in the limit of vanishing flow rates. We introduce an invasion-percolation model that considers cooperative pore filling and corner-flow mechanisms and captures interface motion at the pore scale for all quasistatic flow regimes between strong drainage and strong imbibition. We validate the method against recent experimental observations of wetting transition in microfluidic cells patterned with circular posts and we use it to explore the sensitivity of fluid invasion to wettability heterogeneity, post spacing, and post height. Furthermore, our model therefore extends the Cieplak-Robbins description of quasistatic fluid invasion by reproducing the wetting transition in strong imbibition, a feature that requires incorporating three-dimensional effects.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2023

Tailoring the Toughening Effects in Two-Dimensional Nanomaterial-Reinforced Ceramic Matrix Composites

Abstract Ceramic matrix composites (CMCs) reinforced by two-dimensional (2D) nanomaterials have shown extraordinary load-carrying capacities, even in the harsh environments required by emerging applications. Their exceptional mechanical performance, especially fracture toughness, primarily arises from their heterogeneous microstructures. The deliberate dispersion of 2D reinforcements enables toughening mechanisms that are extrinsic to the matrix and thus endows the composites with substantial resistance to catastrophic failure. However, the incomplete understanding of the fracture behavior of such nanocomposites, especially the complex energy dissipation process of the matrix/reinforcement interface, limits the development of stronger and tougher CMCs. To overcome these limitations, we investigate crack deflection and energy dissipation in nanocomposites using an extended cohesive shear-lag model. This new model accounts for interfacial debonding and friction, which critically control the toughening of nanocomposites. Our analysis provides mechanistic insights for optimizing the toughening effects of CMCs.

Mechanics↗
NASA NTRS2003

Aerodynamic Design of Complex Configurations Using Cartesian Methods and CAD Geometry

The objective for this paper is to present the development of an optimization capability for the Cartesian inviscid-flow analysis package of Aftosmis et al. We evaluate and characterize the following modules within the new optimization framework: (1) A component-based geometry parameterization approach using a CAD solid representation and the CAPRI interface. (2) The use of Cartesian methods in the development Optimization techniques using a genetic algorithm. The discussion and investigations focus on several real world problems of the optimization process. We examine the architectural issues associated with the deployment of a CAD-based design approach in a heterogeneous parallel computing environment that contains both CAD workstations and dedicated compute nodes. In addition, we study the influence of noise on the performance of optimization techniques, and the overall efficiency of the optimization process for aerodynamic design of complex three-dimensional configurations. of automated optimization tools. rithm and a gradient-based algorithm.

Nemec, Marian↗
DOE OSTI2022

New modelling capabilities in IDT

This work concerns the enhanced modelling capabilities of the discrete ordinates transport solver IDT. The novelties introduced allow for modelling unstructured geometries composed by a collection of X/Y segments and circles, and the use of reciprocity and conservation relations reduce the memory imprint as well as the computational cost of the method. IDT decomposes geometries in modular Cartesian patterns, which are the so-called Heterogeneous Cartesian Cells (HCCs), containing a chunk of the original unstructured geometries. Each HCC can be then discretized by superimposing a XY grid to refine locally the HCC. Unlike the most popular MOC, IDT performs the spatial sweeping by directional collision probabilities instead of trajectories. The sources and interface angular fluxes are expanded up to linear order. The accuracy of ray-tracing, the memory imprints together with the novel mesh refinement capabilities have been verified. A first set of preliminary results on PWR lattice problems will be presented in this paper.

22 GENERAL STUDIES OF NUCLEAR REACTORS↗
DOE OSTI2022

CORAL: A framework for rigorous self-validated data modeling and integrative, reproducible data analysis

Abstract Background Many organizations face challenges in managing and analyzing data, especially when relevant datasets arise from multiple sources and methods. Analyzing heterogeneous datasets and additional derived data requires rigorous tracking of their interrelationships and provenance. This task has long been a Grand Challenge of data science and has more recently been formalized in the FAIR principles: that all data objects be Findable, Accessible, Interoperable, and Reusable, both for machines and for people. Adherence to these principles is necessary for proper stewardship of information, for testing regulatory compliance, for measuring the efficiency of processes, and for facilitating reuse of data-analytical frameworks. Findings We present the Contextual Ontology-based Repository Analysis Library (CORAL), a platform that greatly facilitates adherence to all 4 of the FAIR principles, including the especially difficult challenge of making heterogeneous datasets Interoperable and Reusable across all parts of a large, long-lasting organization. To achieve this, CORAL's data model requires that data generators extensively document the context for all data, and our tools maintain that context throughout the entire analysis pipeline. CORAL also features a web interface for data generators to upload and explore data, as well as a Jupyter notebook interface for data analysts, both backed by a common API. Conclusions CORAL enables organizations to build FAIR data types on the fly as they are needed, avoiding the expense of bespoke data modeling. CORAL provides a uniquely powerful platform to enable integrative cross-dataset analyses, generating deeper insights than are possible using traditional analysis tools.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2018

Study on Kinetic Mechanism of Bastnaesite Concentrates Decomposition Using Calcium Hydroxide

The thermal decomposition of bastnaesite concentrates using calcium hydroxide was studied. Calcium hydroxide can effectively inhibit the emission of fluorine during roasting by transforming it to calcium fluoride. The decomposition rate increased with increasing reaction temperature and amount of calcium hydroxide. The decomposition kinetics were investigated. The decomposition reaction was determined to be a heterogeneous gas–solid reaction, and it followed an unreacted shrinking core model. By means of the integrated rate equation method, the reaction was proven to be kinetically first order. Different reaction models were fit to the experimental data to determine the reaction control process. The chemical reaction at the phase interface controlled the reaction rate in the temperatures ranging from 673 K to 773 K (400 °C to 500 °C) with an apparent activation energy of 82.044 kJ·mol{sup −1}. From 773 K to 973 K (500 °C to 700 °C), diffusion through the solid product’s layer became the determining step, with a lower activation energy of 15.841 kJ·mol{sup −1}.

36 MATERIALS SCIENCE↗
DOE OSTI2022

Heterogeneous phase transformation pathways in additively manufactured Al-Ce-Mn alloys

Heat treatment of additively manufactured Al-Ce based multicomponent alloys leads to complex microstructure evolution. In this research, the ability to extend the phase transformation theories involving nucleation of a product phase from a heterogeneous multi-phase microstructure typical to that of additively manufactured samples is explored. The Al-10Ce-8Mn (wt%) was used as a model alloy system. Under additive manufacturing conditions different solidification microstructures were obtained due to spatial and temporal variations of thermal gradients (G) and liquid-solid interface velocities (R) within a given melt pool. Near the melt pool boundary (high G and low R, referred as MPB region), initially, Al 20 Mn 2 Ce forms from the liquid followed by a eutectic of FCC Al and Al 11 Ce 3 . In the melt pool interiors (low G and high R referred as ES region) a eutectic structure between FCC Al and Al 20 Mn 2 Ce is observed. During subsequent heat treatments, the MPB and ES regions transform into different sets of microstructures. In the MPB region, a fine globular microstructure containing FCC Al, Al 11 Ce 3 , Al 6 Mn, and Al 12 Mn results from the decomposition of Al 20 Mn 2 Ce. In the ES region a faceted Al 51 Mn 7 Ce 4 plate phase results from the decomposition of Al 20 Mn 2 Ce. The formation of the Al 51 Mn 7 Ce 4 phase within the eutectic microstructure at the boundaries of FCC Al and Al 20 Mn 2 Ce has not been reported in the literature. Further, these two distinct phase transformation pathways are rationalized based on the role of driving force on the nucleation of (Al 6 Mn) and/or metastable intermetallic (Al 51 Mn 7 Ce 4 ) phases at the interface of aluminum (FCC) and the non-equilibrium intermetallic (Al 20 Mn 2 Ce) phases.

36 MATERIALS SCIENCE↗