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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 397 records · Page 22
All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Structure of the Electrical Double Layer at the Interface between an Ionic Liquid and Tungsten Oxide in Ion-Gated Transistors

The structure of electrical double layers at electrified interfaces is of utmost importance for electrochemical energy storage as well as printable, flexible, and bioelectronic devices, such as ion-gated transistors (IGTs). Here we report a study based on atomic force microscopy force–distance profiling on electrical double layers forming at the interface between the ionic liquid 1-ethyl-3-methylimidazolium bis(trifluoromethylsulfonyl)imide and sol–gel films of mesoporous tungsten oxide. Here, we successfully followed, under in operando conditions, the evolution of the arrangement of the ions at the interface with the tungsten oxide films used as channel materials in IGTs. Our work sheds light on the mechanism of operation of IGTs, thus offering the possibility of optimizing their performance.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2022

Structure/Interface Coupling Effect for High-Voltage LiCoO 2 Cathodes

LiCoO 2 (LCO) is widely applied in today's rechargeable battery markets for consumer electronic devices. However, LCO operations at high voltage are hindered by accelerated structure degradation and electrode/electrolyte interface decomposition. To overcome these challenges, co-modified LCO (defined as CB-Mg-LCO) that couples pillar structures with interface shielding are successfully synthesized for achieving high-energy-density and structurally stable cathode material. Benefitting from the "Mg-pillar" effect, irreversible phase transitions are significantly suppressed and highly reversible Li + shuttling is enabled. Interestingly, bonding effects between the interfacial lattice oxygen of CB-Mg-LCO and amorphous Co x B y coating layer are found to elevate the formation energy of oxygen vacancies, thereby considerably mitigating lattice oxygen loss and inhibiting irreversible phase transformation. Meanwhile, interface shielding effects are also beneficial for mitigating parasitic electrode/electrolyte reactions, subsequent Co dissolution, and ultimately enable a robust electrode/electrolyte interface. As a result, the as-designed CB-Mg-LCO cathode achieves a high capacity and excellent cycle stability with 94.6% capacity retention at an extremely high cut-off voltage of 4.6 V. We report these findings provide new insights for cathode material modification methods, which serves to guide future cathode material design.

25 ENERGY STORAGE↗
NASA NTRS1992

A numerical study of mixing in supersonic combustors with hypermixing injectors

A numerical study was conducted to evaluate the performance of wall mounted fuel-injectors designed for potential Supersonic Combustion Ramjet (SCRAM-jet) engine applications. The focus of this investigation was to numerically simulate existing combustor designs for the purpose of validating the numerical technique and the physical models developed. Three different injector designs of varying complexity were studied to fully understand the computational implications involved in accurate predictions. A dual transverse injection system and two streamwise injector designs were studied. The streamwise injectors were designed with swept ramps to enhance fuel-air mixing and combustion characteristics at supersonic speeds without the large flow blockage and drag contribution of the transverse injection system. For this study, the Mass-Averaged Navier-Stokes equations and the chemical species continuity equations were solved. The computations were performed using a finite-volume implicit numerical technique and multiple block structured grid system. The interfaces of the multiple block structured grid systems were numerically resolved using the flux-conservative technique. Detailed comparisons between the computations and existing experimental data are presented. These comparisons show that numerical predictions are in agreement with the experimental data. These comparisons also show that a number of turbulence model improvements are needed for accurate combustor flowfield predictions.

Lee, J.↗
NASA NTRS1993

A numerical study of mixing in supersonic combustors with hypermixing injectors

A numerical study was conducted to evaluate the performance of wall mounted fuel-injectors designed for potential Supersonic Combustion Ramjet (SCRAM-jet) engine applications. The focus of this investigation was to numerically simulate existing combustor designs for the purpose of validating the numerical technique and the physical models developed. Three different injector designs of varying complexity were studied to fully understand the computational implications involved in accurate predictions. A dual transverse injection system and two streamwise injector designs were studied. The streamwise injectors were designed with swept ramps to enhance fuel-air mixing and combustion characteristics at supersonic speeds without the large flow blockage and drag contribution of the transverse injection system. For this study, the Mass-Average Navier-Stokes equations and the chemical species continuity equations were solved. The computations were performed using a finite-volume implicit numerical technique and multiple block structured grid system. The interfaces of the multiple block structured grid systems were numerically resolved using the flux-conservative technique. Detailed comparisons between the computations and existing experimental data are presented. These comparisons show that numerical predictions are in agreement with the experimental data. These comparisons also show that a number of turbulence model improvements are needed for accurate combustor flowfield predictions.

Lee, J.↗
NASA NTRS1999

Interface Pattern Selection Criterion for Cellular Structures in Directional Solidification

The aim of this investigation is to establish key scientific concepts that govern the selection of cellular and dendritic patterns during the directional solidification of alloys. We shall first address scientific concepts that are crucial in the selection of interface patterns. Next, the results of ground-based experimental studies in the Al-4.0 wt % Cu system will be described. Both experimental studies and theoretical calculations will be presented to establish the need for microgravity experiments.

Trivedi, R.↗
DOE OSTI2026

Pyrite (001) Interface Chemistry is Controlled by a Sulfoxy Termination

Pyrite (FeS 2 ) is the most common sulfide mineral on Earth, forming through inorganic reactions in the crust and oceanic hydrothermal systems and via microbially driven processes in anaerobic sediments. The pyrite–water interface is the site of a wide range of adsorption and reaction processes in Earth systems including oxidation that dramatically affects the geochemistry of surface waters and influences global carbon and oxygen cycles. Mechanistic geochemical models of pyrite interfacial reactivity, however, are limited by the lack of experimentally derived atomistic structures of the reduced and reacting surfaces. Here, in this work, we reveal the atomic-scale structure of the pyrite (001)-water interface that forms at very low oxygen partial pressures, relevant to suboxic environments in Earth. The interface structure and surface speciation were obtained using the crystal truncation rod method supported by ambient-pressure photoelectron spectroscopy and density functional theory calculations. The surface is dominantly composed of disulfide groups bound to a single oxygen atom, forming a sulfoxy group that has no known molecular or bulk mineral analog. This surface is interpreted as the first step in the oxidative dissolution of pyrite. The sulfoxy group is readily protonated through surface acid–base reactions that alter the structure of interfacial water and the free energy of interfacial reactions. Surface iron sites are not oxidized. Surprisingly, this interface can likely develop in equilibrium with bulk pyrite in some reducing and acidic solutions. This termination is therefore likely representative of pyrite surfaces under a vast range of experimental, industrial and Earth conditions.

oxidation↗
DOE OSTI2026

RCSB protein data Bank: Next‐generation advanced search for exploration of experimental structures and computed structure models

Abstract The Protein Data Bank (PDB), established in 1971, is the primary global, open‐access archive for experimentally determined 3D macromolecular structures (proteins, RNA, DNA). The research‐focused RCSB.org web‐portal provides access to these data alongside more than one million machine‐learning‐predicted structure models, greatly expanding the available structural landscape. Rapid growth of both experimental and computational structures has increased the need for powerful yet accessible search tools that serve a broad and diverse scientific community. Herein, we describe a redesigned RCSB Protein Data Bank RCSB.org Advanced Search capability that supports intuitive discovery of 3D structures through a unified interface. This interface integrates annotation‐, sequence‐, and 3D structure‐based searches, embeds an interactive 3D viewer, and incorporates curated biological knowledge, such as catalytic site definitions from Mechanism and Catalytic Site Atlas and ligand‐guided structural motifs, for constructing geometry‐driven queries. A new Chemical Search tool allows definition of chemical queries via an integrated drawing tool or standard identifiers, seamlessly combining them with annotation filters. By allowing query definition directly within spatial and chemical contexts, these search interfaces reduce the need for detailed knowledge of residue numbering, chain identifiers, or external cheminformatics software. This capability enables efficient exploration of structures, chemical diversity, and structure–function relationships across all life domains. The redesigned interfaces can be accessed directly at rcsb.org/search/advanced for Advanced Search and rcsb.org/search/chemical for Chemical Search.

Rose, Yana [Research Collaboratory for Structural ↗
NASA NTRS1998

CAPRI (Computational Analysis PRogramming Interface): A Solid Modeling Based Infra-Structure for Engineering Analysis and Design Simulations

CAPRI is a CAD-vendor neutral application programming interface designed for the construction of analysis and design systems. By allowing access to the geometry from within all modules (grid generators, solvers and post-processors) such tasks as meshing on the actual surfaces, node enrichment by solvers and defining which mesh faces are boundaries (for the solver and visualization system) become simpler. The overall reliance on file 'standards' is minimized. This 'Geometry Centric' approach makes multi-physics (multi-disciplinary) analysis codes much easier to build. By using the shared (coupled) surface as the foundation, CAPRI provides a single call to interpolate grid-node based data from the surface discretization in one volume to another. Finally, design systems are possible where the results can be brought back into the CAD system (and therefore manufactured) because all geometry construction and modification are performed using the CAD system's geometry kernel.

Haimes, Robert↗
NASA NTRS1988

The computational structural mechanics testbed architecture. Volume 2: The interface

This is the third set of five volumes which describe the software architecture for the Computational Structural Mechanics Testbed. Derived from NICE, an integrated software system developed at Lockheed Palo Alto Research Laboratory, the architecture is composed of the command language CLAMP, the command language interpreter CLIP, and the data manager GAL. Volumes 1, 2, and 3 (NASA CR's 178384, 178385, and 178386, respectively) describe CLAMP and CLIP and the CLIP-processor interface. Volumes 4 and 5 (NASA CR's 178387 and 178388, respectively) describe GAL and its low-level I/O. CLAMP, an acronym for Command Language for Applied Mechanics Processors, is designed to control the flow of execution of processors written for NICE. Volume 3 describes the CLIP-Processor interface and related topics. It is intended only for processor developers.

Felippa, Carlos A.↗
DOE OSTI2021

Structure of Molten Alkali Chlorides at Charged Interfaces and the Prediction and Interpretation of Their X-ray Reflectivity

The fundamental properties of molten salts have been the subject of research that spans a century. Yet, in the past few years, there has been an unprecedented surge in interest for these systems in the bulk and under confinement by walls and interfaces including under applied potentials. This is driven by the prospect of exciting and very practical energy technologies, including those in the solar and nuclear fields. This article sets to answer two simple but fundamental questions. How does the liquid structure of alkali chlorides change at a real interface when it is charged? Also, how would such changes on the liquid side of the interface be detected in X-ray reflectivity experiments? We use an interface mimicking conductive diamond, which because of its lattice spacing, is an excellent choice for reflectivity experiments. The reason for our interest in X-ray reflectivity is that, as opposed to electrochemical measurements alone, this is likely the only technique in which atomic level information at the liquid side of the interface can be gained under the extreme temperature environments of molten salts. As it will become apparent, the interpretation of reflectivity results in terms of atomic positions is complex when multiple species with different X-ray contrasts on the liquid side are considered. A theoretical scheme termed “the peaks and antipeaks analysis of reflectivity” originally introduced in our prior work (J. Phys. Chem. C2019, 123 (8), 4914–4925) is expanded to interpret the structural changes at the interface as a function of applied electrical bias.

36 MATERIALS SCIENCE↗
DOE OSTI2023

Modeling the Environment-Dependent Kinetics of Oxygen Reduction Reaction – a Continuum Model for Electric Double Layer

Here, for proton-exchange-membrane fuel cells (PEMFCs) to achieve broad commercialization, improved energy-conversion efficiency with minimal Pt-based electrocatalyst is required. Because the sluggish rate of oxygen reduction reaction (ORR) limits the efficiency of PEMFCs, the efficiency improvement requires a better understanding of ORR kinetics and mechanism to design better catalyst. To understand the ORR mechanism, theoretical and experimental analyses have been conducted. While previous studies reasonably explained the catalyst-dependent activity on single crystal catalysts in 0.1 M perchloric acid solution, the explicit effect of electrolyte and related microenvironments is not thoroughly understood. The change in the electrolyte alters the electric-double-layer (EDL) structure and thus the local microenvironment at the electrode/electrolyte interface. Thus, the structure of the EDL should be carefully analyzed to uncover the electrolyte-dependent reaction kinetics. In this talk, we propose a multiscale continuum model to predict the EDL structure and examine the effect of perchloric acid concentration on ORR activity on Pt (111). The model includes Density Potential Functional Theory (DPFT) for electron density and Modified Poisson Boltzmann equation for species’ density and electric potential. Also, the interaction between adsorbents and electric field is taken into account by minimizing the grand potential. After model validation with experimentally measured double-layer capacity data as a function of applied potential and concentration, the effect of the perchloric acid concentration (0.02 M – 0.2 M) on ORR activity is analyzed and discussed. It is shown that the model reproduces the specific activity obtained in the experiments when assuming the oxygen adsorption is limiting the rate, which can be attributed to the large energetic barrier for solvent reorganization. Then, extension of the model to PEMFC ionomer electrolytes will be introduced. Overall, the model framework and findings provide insights into the ORR mechanism and guidance on how to tailor catalyst materials for increased PEMFC performance.

30 DIRECT ENERGY CONVERSION↗
NASA NTRS1982

Programs for transferring data between a relational data base and a finite element structural analysis program

An interface system for passing data between a relational information management (RIM) data base complex and engineering analysis language (EAL), a finite element structural analysis program is documented. The interface system, implemented on a CDC Cyber computer, is composed of two FORTRAN programs called RIM2EAL and EAL2RIM. The RIM2EAL reads model definition data from RIM and creates a file of EAL commands to define the model. The EAL2RIM reads model definition and EAL generated analysis data from EAL's data library and stores these data dirctly in a RIM data base. These two interface programs and the format for the RIM data complex are described.

Johnson, S. C.↗
DOE OSTI2021

A Poisson–Nernst–Planck Model of Ion Transport and Interface Segregation in Metal–Insulator–Semiconductor Structures and Solar Cells

A numerical model that describes the transport of mobile ionic species in metal–insulator–semiconductor (MIS) and photovoltaic (PV) devices subject to temperature and voltage stress is presented. The finite element method (FEM) is used to solve the Nernst–Planck equation while imposing Poisson's equation self-consistently as a restriction for the electrostatic potential. This allows the contribution of the ionic species to the potential to be taken into account. Using a variational formulation eases the implementation of diverse boundary conditions, including the incorporation of segregation kinetics at the device interfaces. Segregation across the dielectric–semiconductor interface is relevant to modeling the electronic device degradation in systems where contamination reaches the semiconductor. The model in closed systems with no-flux boundary conditions is validated first. In the limiting case of low contamination levels with respect to the gate bias, the FEM solution matches analytically derived approximations. Then, the implementation is broadened to include an open boundary at the dielectric–semiconductor interface to account for leakage of ions. The predicted time dependence of the flatband voltage in Na-contaminated MIS test structures agrees well with measurements. This model successfully captures the role of long-range ion transport at concentrations of relevance to electronic and PV device instability and neuromorphic computing.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2020

Hydration structure and water exchange kinetics at xenotime–water interfaces: implications for rare earth minerals separation

Hydration of surface ions gives rise to structural heterogeneity and variable exchange kinetics of water at complex mineral–water interfaces. In this work, we employ ab initio molecular dynamics (AIMD) simulations and water adsorption calorimetry to examine the aqueous interfaces of xenotime, a phosphate mineral that contains predominantly Y 3+ and heavy rare earth elements. Consistent with natural crystal morphology, xenotime is predicted to have a tetragonal prismatic shape, dominated by the {100} surface. Hydration of this surface induces multilayer interfacial water structures with distinct OH orientations, which agrees with recent crystal truncation rod measurements. The exchange kinetics between two adjacent water layers exhibits a wide range of underlying timescales (5–180 picoseconds), dictated by ion–water electrostatics. Adsorption of a bidentate hydroxamate ligand reveals that {100} xenotime surface can only accommodate monodentate coordination with water exchange kinetics strongly depending on specific ligand orientation, prompting us to reconsider traditional strategies for selective separation of rare-earth minerals.

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

KWIC imaging of the Orion Nebula

We present the first results obtained with our new imaging Fabry-Perot spectrometer, KWIC. We obtained a fully sampled 9.8 sec. spatial resolution image of the inner 8 min. x 12 min. region of the Orion Nebula in the 37 micro m continuum and a somewhat smaller scale image in the (SiII) 35 micro m line. The continuum image traces out the structure of the interface region between the molecular cloud and the Orion A HII region, as well picking out embedded sources such as the BN-KL star cluster. The continuum directly yields the luminosity of the sources and is used to deduce dust mass and grain parameters. Our (SiII) image both reveals the clumpy structure of the interface region and signals the presence of a dissociative J-shock in the high velocity outflow from IRc2.

Stacey, G. J.↗
NASA NTRS1978

Model verification of large structural systems

A computer program for the application of parameter identification on the structural dynamic models of space shuttle and other large models with hundreds of degrees of freedom is described. Finite element, dynamic, analytic, and modal models are used to represent the structural system. The interface with math models is such that output from any structural analysis program applied to any structural configuration can be used directly. Processed data from either sine-sweep tests or resonant dwell tests are directly usable. The program uses measured modal data to condition the prior analystic model so as to improve the frequency match between model and test. A Bayesian estimator generates an improved analytical model and a linear estimator is used in an iterative fashion on highly nonlinear equations. Mass and stiffness scaling parameters are generated for an improved finite element model, and the optimum set of parameters is obtained in one step.

Lee, L. T.↗
NASA NTRS1996

A General Interface Method for Aeroelastic Analysis of Aircraft

The aeroelastic analysis of an aircraft requires an accurate and efficient procedure to couple aerodynamics and structures. The procedure needs an interface method to bridge the gap between the aerodynamic and structural models in order to transform loads and displacements. Such an interface method is described in this report. This interface method transforms loads computed by any aerodynamic code to a structural finite element (FE) model and converts the displacements from the FE model to the aerodynamic model. The approach is based on FE technology in which virtual work is employed to transform the aerodynamic pressures into FE nodal forces. The displacements at the FE nodes are then converted back to aerodynamic grid points on the aircraft surface through the reciprocal theorem in structural engineering. The method allows both high and crude fidelities of both models and does not require an intermediate modeling. In addition, the method performs the conversion of loads and displacements directly between individual aerodynamic grid point and its corresponding structural finite element and, hence, is very efficient for large aircraft models. This report also describes the application of this aero-structure interface method to a simple wing and an MD-90 wing. The results show that the aeroelastic effect is very important. For the simple wing, both linear and nonlinear approaches are used. In the linear approach, the deformation of the structural model is considered small, and the loads from the deformed aerodynamic model are applied to the original geometry of the structure. In the nonlinear approach, the geometry of the structure and its stiffness matrix are updated in every iteration and the increments of loads from the previous iteration are applied to the new structural geometry in order to compute the displacement increments. Additional studies to apply the aero-structure interaction procedure to more complicated geometry will be conducted in the second phase of the present contract.

Tzong, T.↗
DOE OSTI2022

Giant Orbital Anisotropy with Strong Spin–Orbit Coupling Established at the Pseudomorphic Interface of the Co/Pd Superlattice

Orbital anisotropy at interfaces in magnetic heterostructures has been key to pioneering spin–orbit-related phenomena. However, modulating the interface’s electronic structure to make it abnormally asymmetric has been challenging because of lack of appropriate methods. Here, the authors report that low-energy proton irradiation achieves a strong level of inversion asymmetry and unusual strain at interfaces in [Co/Pd] superlattices through nondestructive, selective removal of oxygen from Co3O4/Pd superlattices during irradiation. Structural investigations corroborate that progressive reduction of Co3O4into Co establishes pseudomorphic growth with sharp interfaces and atypically large tensile stress. The normal component of orbital to spin magnetic moment at the interface is the largest among those observed in layered Co systems, which is associated with giant orbital anisotropy theoretically confirmed, and resulting very large interfacial magnetic anisotropy is observed. All results attribute not only to giant orbital anisotropy but to enhanced interfacial spin–orbit coupling owing to the pseudomorphic nature at the interface. They are strongly supported by the observation of reversal of polarity of temperature-dependent Anomalous Hall signal, a signature of Berry phase. This work suggests that establishing both giant orbital anisotropy and strong spin–orbit coupling at the interface is key to exploring spintronic devices with new functionalities.

42 ENGINEERING↗