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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 55 records · Page 3
All sourcesNASA NTRSDOE OSTI
NASA NTRS1992

Statistical crystallography of surface micelle spacing

The aggregation of the recently reported surface micelles of block polyelectrolytes is analyzed using techniques of statistical crystallography. A polygonal lattice (Voronoi mosaic) connects center-to-center points, yielding statistical agreement with crystallographic predictions; Aboav-Weaire's law and Lewis's law are verified. This protocol supplements the standard analysis of surface micelles leading to aggregation number determination and, when compared to numerical simulations, allows further insight into the random partitioning of surface films. In particular, agreement with Lewis's law has been linked to the geometric packing requirements of filling two-dimensional space which compete with (or balance) physical forces such as interfacial tension, electrostatic repulsion, and van der Waals attraction.

Noever, David A.↗
DOE OSTI2025

Impact of Interfacial Structure on Heterogeneous Nucleation of Amorphous Carbonates

For this work, classical molecular dynamics simulations were performed to provide physical insight into the impact of interfacial structure on the heterogeneous nucleation of amorphous calcium carbonate (ACC, CaCO 3 ·H 2 O) and amorphous magnesium carbonate (AMC, MgCO 3 ·H 2 O) by using α-quartz as a model substrate. Interfacial structure and energies were computed for ACC and AMC in contact with the (100), (001), and (101) α-quartz surfaces. The simulations showed α-quartz surfaces drew water molecules out of the carbonate nuclei to form a partial hydration layer. The formation of a partial hydration layer and its disruption to the ACC/AMC structure meant the α-quartz–ACC/AMC interfaces were not energetically favored relative to separate α-quartz–water and ACC/AMC–water interfaces and, thus, homogeneous ACC/AMC nucleation was favored over heterogeneous nucleation. The CMD simulations hence provided an atomic-level explanation for a reported nonclassical growth mechanism whereby carbonate minerals grow via homogeneous nucleation and subsequent surface attachment of amorphous intermediates.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2026

Modulating Cu electrode microenvironments with MOF coatings: insights from molecular dynamics and electrochemical experiments of CO reduction

Metal-organic frameworks (MOFs) present a compelling strategy for tuning electrochemical interfaces by reshaping interfacial solvent structure. In this study, we examine how MOF coatings influence the microenvironment at copper electrodes during the CO electroreduction reaction (CORR) using a combined approach of molecular dynamics (MD) simulations and electrochemical experiments. Two MOFs, NU-901 and ZIF-8, are selected to explore the impact of pore size and channel hydrophobicity on electrochemical activity and interfacial concentration in acetonitrile (ACN) and dimethyl sulfoxide (DMSO) electrolytes. Electrochemical measurements reveal that MOF@Cu electrodes exhibit lower Faradaic efficiencies for CO hydrogenation products (ethylene and methane) compared to bare copper but have dramatic impacts on the interfacial microenvironment. NU-901, with its larger pores and strong interactions with DMSO, traps DMSO molecules and enhances CO coordination in DMSO but suppresses CORR selectivity in favor of the hydrogen evolution reaction (HER). ZIF-8, with smaller pores and hydrophobic channels, limits the interfacial water concentration, and, in ACN, promotes CO coordination. The simulations provide insights into how MOFs can act as physical modulators of reactant delivery and interfacial structure to control electrochemical microenvironments. This work highlights the value of molecular dynamics in uncovering how structural features of MOFs influence interfacial phenomena, even when catalytic performance is not directly improved.

Copper electrode microenvironments↗
DOE OSTI2021

Reversible function switching of Ag catalyst in Mg/S battery with chloride-containing electrolyte

Rechargeable Mg/S batteries suffer from fast capacity decay because of the difficult re-oxidation of MgS. To tackle this problem, we used Ag catalyst in Mg/S cells with Cl- containing electrolyte, and achieved a greatly improved specific capacity of ~1200 mAh•g -1 and a long cycling life of 100 cycles. To understand the mechanism behind this improvement, we employed in-situ synchrotron radiation X-ray diffraction and in-situ X-ray absorption spectroscopy tools to study the reversible phase transitions during charge/discharge cycling. Additionally, the in-situ experiment results revealed that, at deeply charged state, Ag reacted with Cl- in the electrolyte to form the AgCl interfacial layer which prevented the physical contact of Ag with elemental S and avoided the formation of Ag 2 S; at early discharged state, AgCl transformed back to metallic Ag, which guaranteed its catalytic effectiveness for MgS decomposition. This reversible function switching mechanism of Ag catalyst is completely different from that in Mg/S cells using other catalysts or electrolytes.

25 ENERGY STORAGE↗
DOE OSTI2022

Mechanically and Thermally Enhanced 3D-Printed Photocurable Polymer Nanocomposites Containing Functionalized Chitin Nanowhiskers by Stereolithography

Additive manufacturing, or simply 3D printing (3DP), where objects are built through layer-wise material deposition, has gained significant academic and industrial attention as a result of the development of advanced and functional materials requiring rapid, customized, and flexible solutions. In the context of green manufacturing, diversifying environmentally and economically sustainable material portfolios is an essential endeavor for the success of 3DP technology that uses widely available, highly valuable, and renewable materials. Here, we used stereolithography (SLA) for processing methacrylate-based photocurable resins containing crab shell-derived chitin nanowhiskers (CNWs), which are surface-functionalized by reactive acrylate groups. Results from full spectral, thermal, structural, and topological analyses corroborate not only the surface functionalization of CNWs but also indicate the presence of these photocurable CNW (pCNW) fillers in the 3D-printed nanocomposites. Owing to the strong interfacial bond induced by the physical and chemical crosslinking between the pCNW and methacrylate (MA) polymer matrix, the internally formulated nanocomposites displayed enhanced thermomechanical properties (e.g., storage modulus and glass transition temperature) compared to those of commercially available pure SLA resins. For instance, the inclusion of 0.5 wt % pCNW improved the tensile strength and stiffness to up to 78 and 71%, respectively, without compromising the toughness and ductility of the printed material. Accordingly, this result also evidences the compatibility between the filler and resin materials. Consequently, the formation of a crosslinked network in the nanocomposite structure results in a higher thermal stability and activation energy (i.e., up to ~79%) for all the hybrid materials than the pristine MA. Finally, the high-resolution SLA print features, dimensional accuracy, and enhanced mechanical performance of our microstructure-forming functionalized chitin-based nanocomposites make them promising materials for a wide range of robust and high-performance industrial applications.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Reconfigurable Liquids Stabilized by DNA Surfactants

Polyelectrolyte microcapsules can be produced either by the layer-by-layer assembly technique or the formation of polyelectrolyte complexes at the liquid-liquid interface. In this work, we describe the design and construction of DNA microcapsules using the cooperative assembly of DNA and amine-functionalized polyhedral oligomeric silsesquioxane (POSS-NH 2 ) at the oil-water interface. "Janus-like" DNA surfactants (DNASs) assemble in situ at the interface, forming an elastic film. By controlling the jamming and unjamming behavior of DNASs, the interfacial assemblies can assume three different physical states: solid-like, elastomer-like, and liquid-like, similar to that seen with thermoplastics upon heating, that change from a glassy to a rubbery state, and then to a viscous liquid. By the interfacial jamming of DNASs, the liquid structures can be locked-in and reconfigured, showing promising potentials for drug delivery, biphasic reactors, and programmable liquid constructs.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Efficient Construction of a C 60 Interlayer for Mechanically Robust, Dendrite-free, and Ultrastable Solid-State Batteries

Interfacial instability between solid electrolytes (SEs) and lithium metal remains a daunting challenge for solid-sate batteries. Here, a conformal C 60 interlayer is efficiently constructed on Li 1.5 Al 0.5 Ge 1.5 (PO 4 ) 3 (LAGP) SEs by physical vapor deposition, and an ideal interfacial contact is achieved via forming an ionically conducting matrix of LixC60 with lithium metal. The obtained Li x C 60 is beneficial to hinder the growth of lithium dendrites at interface and release the local stress during the lithiation and delithiation. As a result, the Li/LAGP-C 60 /Li symmetric cells demonstrate ultra-stable cycling performance for more than 4,500 h at a current density of 0.034 mA cm -2 . The Li/LAGP-C 60 /LiFePO 4 full cells deliver a reversible capacity of 152.4 mAh g -1 at room temperature, and the capacity retention rate is 85% after more than 100 cycles. This work provides a feasible and scalable strategy to improve the SEs/Li interface for high-performance solid-state batteries.

25 ENERGY STORAGE↗
DOE OSTI2021

Giant Topological Hall Effect in van der Waals Heterostructures of CrTe 2 /Bi 2 Te 3

Discoveries of the interfacial topological Hall effect (THE) provide an ideal platform for exploring the physics arising from the interplay between topology and magnetism. The interfacial topological Hall effect is closely related to the Dzyaloshinskii-Moriya interaction (DMI) at an interface and topological spin textures. However, it is difficult to achieve a sizable THE in heterostructures due to the stringent constraints on the constituents of THE heterostructures, such as strong spin-orbit coupling (SOC). Here, we report the observation of a giant THE signal of 1.39 mu Omega.cm in the van der Waals heterostructures of CrTe 2 /Bi 2 Te 3 fabricated by molecular beam epitaxy, a prototype of two-dimensional (2D) ferromagnet (FM)/topological insulator (TI). This large magnitude of THE is attributed to an optimized combination of 2D ferromagnetism in CrTe 2 , strong SOC in Bi 2 Te 3 , and an atomically sharp interface. Furthermore, our work reveals CrTe 2 /Bi 2 Te 3 as a convenient platform for achieving large interfacial THE in hybrid systems, which could be utilized to develop quantum science and high-density information storage devices.

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

Impedance Modeling for Mixed Conductors with Simultaneous Insertion & Electrocatalytic Reactions: A Case Study of Transition-Metal Hydroxides in Aqueous Electrolyte

Electrochemical impedance spectroscopy (EIS) is commonly used to investigate the kinetics of mixed ionic–electronic conductor (MIEC) electrodes. Across various applications, MIECs exhibit ionic (e.g., insertion) and/or electronic (e.g., electrocatalytic) charge transfer reactions at the electrode/electrolyte interface. Bulk storage and transport of charge carriers also couple with these interfacial reactions. Here, we build a generalized, physics-based impedance model for MIECs with an ion-blocking current collector and explore how bulk and interfacial resistance, chemical capacitance, and DC polarization affect the impedance response. Using transition metal hydroxides as a case study, we provide guidance on extracting reaction kinetics or bulk resistance from the Nyquist plots in interface- or bulk-controlled conditions, respectively. Generalizing our EIS analysis enables a robust analysis of MIEC kinetics for a diverse set of systems.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Deep learning interfacial momentum closures in coarse-mesh CFD two-phase flow simulation using validation data

Multiphase flow phenomena have been widely observed in the industrial applications while it remains a challenging yet unsolved problems. Three-dimensional computational fluid dynamics (CFD) approaches resolve the flow fields on a finer special and temporal scales which can complement the dedicated experimental study. However, closures have to be introduced to reflect the underlying physics in multiphase flow. Among them, the interfacial forces, including drag, lift, turbulent dispersion and wall lubrication forces, play in important role on the bubble’s distribution and migration in liquid-vapor two-phase flow. Development of those closures traditionally rely on the experimental data and analytical derivation with simplified assumptions which usually cannot deliver a universal solution across wide range of flow conditions. In this paper, a data-driven approach, named as Feature Similarity Measurement (FSM), is developed and applied to improve the simulation capability of two-phase flow with coarse-mesh CFD approach. Interfacial momentum transfer in adiabatic bubbly flow serves as the focus of the present study. Both a mature and a simplified set of interfacial closures are taken as the low fidelity data. Experimental data and fine mesh CFD simulations results are adopted as high-fidelity data. Qualitative and quantitative analysis are performed in this paper which reveals that FSM can substantially improve the prediction of coarse mesh CFD model regardless of the choice of interfacial closures and it provides scalability and consistency across discontinuous flow regimes. Furthermore, it demonstrates that data-driven method can aid the multiphase flow modeling by exploring the connections between local physical features and simulation errors.

97 MATHEMATICS AND COMPUTING↗
NASA NTRS1990

Low-gravity fluid physics: A program overview

An overview is presented of the microgravity fluid physics program at Lewis Research Center. One of the main reasons for conducting low gravity research in fluid physics is to study phenomena such as surface tension, interfacial contact angles, and diffusion independent of such gravitationally induced effects as buoyant convection. Fluid physics is at the heart of many space-based technologies including power systems, thermal control systems, and life support systems. Fundamental understanding of fluid physics is a key ingredient to successful space systems design. In addition to describing ground-based and space-based low-gravity facilities, selected experiments are presented which highlight Lewis work in fluid physics. These experiments can be categorized into five theme areas which summarize the work being conducted at Lewis for OSSA: (1) isothermal/iso-solutal capillary phenomena; (2) capillary phenomena with thermal/solutal gradients; (3) thermal-solutal convection; (4) first- and second-order phase transitions in a static fluid; and (5) multiphase flow.

Source record↗
NASA NTRS1999

The Isothermal Dendritic Growth Experiment (IDGE): USMP-4 One-Year-Report

Dendrites describe the tree-like crystal morphology commonly assumed in many material systems--particularly in metals and alloys that freeze from supercooled or supersaturated melts. There remains a high level of engineering interest in dendritic solidification because of the role of dendrites in the determination of cast alloy microstructures. Microstructure plays a key role in determining the physical properties of cast or welded products. In addition, dendritic solidification provides an example of non-equilibrium physics and is one of the simplest non-trivial examples of dynamic pattern formation, where an amorphous melt, under simple starting conditions, evolves into a complex ramified microstructure. Although it is well-known that dendritic growth is controlled by the transport of latent heat from the moving solid-melt interface as the dendrite advances into a supercooled melt, an accurate, and predictive model has not been developed. Current theories consider: 1) the transfer of heat or solute from the solid-liquid interface into the melt, and 2) the interfacial crystal growth and growth selection physics for the interface. However, the effects of gravity-induced convection on the transfer of heat from the interface prevent either element from being adequately tested solely under terrestrial conditions. The Isothermal Dendritic Growth Experiment (IDGE) constituted a series of three NASA-supported microgravity experiments, all of which flew aboard the space shuttle, Columbia. This experimental space flight series was designed and operated to grow and record dendrite solidification in the absence of gravity-induced convective heat transfer, and thereby produce a wealth of benchmark-quality data for testing solidification scaling laws. The data collection from the on-orbit phase of the IDGE flight series is now complete. We are currently completing analyses and moving towards final data archiving.

Glicksman, M. E.↗
DOE OSTI2025

Chemistry and Interfacial Structure Promoting Quasi-van der Waals Epitaxial Growth of WS 2 Nanosheets on Sapphire for Prospective Application in Field-Effect Transistors

How do chemical and structural modifications to the supporting crystal surface affect the subsequent van der Waals (vdW) or quasi(Q)-vdW epitaxial growth of 2D nanocrystals? Developing an atomic-scale picture of such an interfacial system is crucial for understanding its impact on the physical and chemical properties of the supported 2D materials. The elucidation of the interfacial structure and chemistry needed to promote the Q-vdW epitaxial growth of 2D tungsten disulfide (WS 2 ) nanocrystals contributes to the growth mechanism understanding, thus pushing forward the integration of such atomically thin semiconductors toward real field-effect transistor applications. In addition to an atomic-force microscopy top view, we showcase a combination of X-ray techniques for a top-to-bottom investigation of the complexities of the buried interface structures. Furthermore, this approach uses X-ray photoelectron spectroscopy, X-ray standing wave excited X-ray fluorescence, and crystal truncation rod scattering to produce a highly resolved chemical-state-specific 3D atomic map for the extended interface structure of WS 2 /α-Al 2 O 3 (001). Employing these detailed analysis methods, along with density functional theory to further refine the picoscale structure, we demonstrate how two different types of interface engineering during the pregrowth stage lead to significant differences in the chemical and structural modifications to the terminal surface of c-face sapphire, which in turn leads to substantial differences in the submonolayer growth of supported WS 2 2D nanocrystals in terms of lateral domain sizes, epitaxial registry, vdW gaps, and stability.

36 MATERIALS SCIENCE↗
DOE OSTI2022

Emergent interface vibrational structure of oxide superlattices

As the length scales of materials decrease, the heterogeneities associated with interfaces become almost as important as the surrounding materials. This has led to extensive studies of emergent electronic and magnetic interface properties in superlattices. However, the interfacial vibrations that affect the phonon-mediated properties, such as thermal conductivity, are measured using macroscopic techniques that lack spatial resolution. Although it is accepted that intrinsic phonons change near boundaries, the physical mechanisms and length scales through which interfacial effects influence materials remain unclear. Here we demonstrate the localized vibrational response of interfaces in strontium titanate–calcium titanate superlattices by combining advanced scanning transmission electron microscopy imaging and spectroscopy, density functional theory calculations and ultrafast optical spectroscopy. Structurally diffuse interfaces that bridge the bounding materials are observed and this local structure creates phonon modes that determine the global response of the superlattice once the spacing of the interfaces approaches the phonon spatial extent. Our results provide direct visualization of the progression of the local atomic structure and interface vibrations as they come to determine the vibrational response of an entire superlattice. Direct observation of such local atomic and vibrational phenomena demonstrates that their spatial extent needs to be quantified to understand macroscopic behaviour. Tailoring interfaces, and knowing their local vibrational response, provides a means of pursuing designer solids with emergent infrared and thermal responses.

36 MATERIALS SCIENCE↗
NASA NTRS1987

Tribology theory versus experiment

Tribology, the study of friction and wear of materials, has achieved a new interest because of the need for energy conservation. Fundamental understanding of this field is very complex and requires a knowledge of solid-state physics, material science, chemistry, and mechanical engineering. This paper is meant to be didactic in nature and outlines some of the considerations needed for a tribology research program. The approach is first to present a simple model, a field emission tip in contact with a flat surface, in order to elucidate important considerations, such as contact area, mechanical deformations, and interfacial bonding. Then examples from illustrative experiments are presented. Finally, the current status of physical theories concerning interfacial bonding are presented.

Ferrante, John↗
DOE OSTI2024

Flow reversal benchmark of a one-sided heated narrow rectangular channel with CATHARE and RELAP5

Flow reversal in narrow coolant channels can be a crucial phenomenon for the safety of research reactors with a downward nominal flow direction. During a loss of forced flow accident, the downward flow stagnates briefly before transitioning into an upward natural circulation flow. The fuel may be damaged if dryout occurs and threshold fuel and/or cladding temperatures are exceeded. A comprehensive study is provided for flow reversal in narrow rectangular channels by examining experimental data and conducting software model analyses. The literature on flow reversal was reviewed, and selected experimental datasets were used to benchmark against CATHARE and RELAP5 models and also compare the code calculations with each other. The experimental data comes from flow reversal tests conducted with a narrow rectangular channel with one-sided heating. The results were compared with experimental data for successful flow reversal tests and predicted dryout power for dryout conditions. Also, the study examined the effects of the pump coastdown period, inlet liquid temperature, system pressure, and localized pressure drops. The experimental results showed that shorter coastdown periods, reduced pressure drops, and lower coolant inlet temperatures increased the dryout power. However, the system pressure did not noticeably affect the results. The simulation results showed that both CATHARE and RELAP5 agreed with experimental data, capturing the trends of the experimental results. Slight differences between each code calculation, as well as the predicted and measured dryout powers, were attributed to experimental uncertainties and the modeling of physical phenomena such as wall nucleation, interfacial heat transfer, drag coefficients, and critical heat flux. Overall, this study provides an understanding of flow reversal and the prediction capabilities of thermal-hydraulics software models. In conclusion, a future study of the flow reversal benchmark of a narrow rectangular channel with two-sided heating may provide additional valuable insights.

CATHARE↗
DOE OSTI2023

Plasma-assisted deposition and characterization of Al 2 O 3 dielectric layers on (001) β -Ga 2 O 3

In this work, we have investigated plasma-assisted deposition of Al 2 O 3 on HVPE (001) β-Ga 2 O 3 and evaluated the dielectric quality from electrical measurements on fabricated metal-oxide-semiconductor (MOS) capacitors. The interface structure and crystallinity of the films were investigated as a function of the growth temperature. The dielectric/semiconductor interfaces were found to have reverse breakdown electric fields up to 5.3 MV/cm in the β-Ga 2 O 3 , with relatively low hysteresis in capacitance–voltage and low leakage current. We determined a negative fixed interface charge density at the interface from analysis of thickness-dependent capacitance voltage data. In conclusion, this study shows the advantage of using plasma-assisted deposition to achieve high breakdown strength Al 2 O 3 /β-Ga 2 O 3 MOS structures for device application purposes.

42 ENGINEERING↗
DOE OSTI2020

Atomic-scale constituting stable interface for improved LiNi 0.6 Mn 0.2 Co 0.2 O 2 cathodes of lithium-ion batteries

Ascribed to their higher capacity and lower cost compared to conventional LiCoO 2 , the Ni-rich layered LiNi 0.6 Mn 0.2 Co 0.2 O 2 (NMC622) is now considered as one promising cathode for lithium-ion batteries (LIBs). However, it still suffers from some evident performance degradation, especially under high cutoff voltages (i.e., >4.3 V versus Li/Li + ). The performance degradation typically is exhibited as capacity fading and voltage drop, mainly originating from an instable interface between the NMC622 and electrolyte as well as the evolution of the NMC structure. To improve the interfacial and structural stability of NMC cathodes, herein we deposited an ultrathin layer of Al 2 O 3 coatings (<5 nm) conformally over NMC622 composite electrodes directly using atomic layer deposition (ALD). It was found that, under different upper cutoff voltages (4.3, 4.5, and 4.7 V), the ALD Al 2 O 3 coatings enable enhanced performance of NMC622 cathodes with better cyclability and higher capacity. Particularly, the beneficial effects of the ALD Al 2 O 3 coatings are more remarkable at higher upper cutoff voltages (4.5 and 4.7 V). Furthermore, the ALD coatings can significantly improve the rate capability of NMC622. To this end, we utilized a suite of characterization tools and performed a series of electrochemical tests to clarify the effects of the ALD Al 2 O 3 coatings. This study revealed that the beneficial effects of the Al 2 O 3 ALD coatings are multiple: (i) serving as an artificial layer of solid electrolyte interphase to mitigate undesirable interfacial reactions; (ii) acting as a physical barrier to inhibit metal dissolution of NMC; and (iii) forming a reinforced networked overcoating to boost the mechanical integrity of NMC cathodes. This study is favorable for designing high-performance NMC cathodes.

25 ENERGY STORAGE↗