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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 1,171 records · Page 65
All sourcesNASA NTRSDOE OSTI
DOE OSTI2025

Facet-dependent structure and dissociation of water at pristine IrO 2 /water interfaces

Understanding the microscopic structure of water at metal oxide interfaces is crucial for advancing electrocatalysis. IrO 2 , specifically, has shown exceptional activity for electrochemical water oxidation, but we currently lack a fundamental understanding of how the surface structure of IrO 2 impacts water reactivity. In this work, we developed a machine learning potential trained to first-principles accuracy for modeling IrO 2 /water interfaces across different facets: (110), (100), (101), and (001). Using extensive machine learning molecular dynamics simulations, we investigated the spontaneous dissociation of water molecules at these interfaces. Our results reveal a distinct dissociation probability trend: (110) > (100) ≈ (101) > (001), which we attribute primarily to the reaction thermodynamics of surface water dissociation. A strong correlation is observed between the surface Ir–O bond distances and the dissociation probabilities, highlighting the role of surface geometry in modulating reactivity. As a consequence, the interfacial solvation structures and hydrogen bonding environments are dynamically tuned by the varying water dissociation capabilities across facets. This work elucidates how water dissociation energetics depend on surface orientation and interfacial structure, offering atomistic insights into manipulating reaction chemistry at electrocatalytic interfaces.

organic↗
DOE OSTI2017

Interface-induced multiferroism by design in complex oxide superlattices

Interfaces between materials present unique opportunities for the discovery of intriguing quantum phenomena. Here, we explore the possibility that, in the case of superlattices, if one of the layers is made ultrathin, unexpected properties can be induced between the two bracketing interfaces. We pursue this objective by combining advanced growth and characterization techniques with theoretical calculations. Using prototype La 2/3 Sr 1/3 MnO 3 (LSMO)/BaTiO 3 (BTO) superlattices, we observe a structural evolution in the LSMO layers as a function of thickness. Atomic-resolution EM and spectroscopy reveal an unusual polar structure phase in ultrathin LSMO at a critical thickness caused by interfacing with the adjacent BTO layers, which is confirmed by first principles calculations. Most important is the fact that this polar phase is accompanied by reemergent ferromagnetism, making this system a potential candidate for ultrathin ferroelectrics with ferromagnetic ordering. Monte Carlo simulations illustrate the important role of spin–lattice coupling in LSMO. These results open up a conceptually intriguing recipe for developing functional ultrathin materials via interface-induced spin–lattice coupling.

36 MATERIALS SCIENCE↗
DOE OSTI2021

Enhancing ion transport in charged block copolymers by stabilizing low symmetry morphology: Electrostatic control of interfaces

Recently, the interest in charged polymers has been rapidly growing due to their uses in energy storage and transfer devices. Yet, polymer electrolyte-based devices are not on the immediate horizon because of the low ionic conductivity. In the present study, we developed a methodology to enhance the ionic conductivity of charged block copolymers comprising ionic liquids through the electrostatic control of the interfacial layers. Unprecedented reentrant phase transitions between lamellar and A15 structures were seen, which cannot be explained by well-established thermodynamic factors. X-ray scattering experiments and molecular dynamics simulations revealed the formation of fascinating, thin ionic shell layers composed of ionic complexes. The ionic liquid cations of these complexes predominantly presented near the micellar interfaces if they had strong binding affinity with the charged polymer chains. Therefore, the interfacial properties and concentration fluctuations of the A15 structures were crucially dependent on the type of tethered acid groups in the polymers. Overall, the stabilization energies of the A15 structures were greater when enriched, attractive electrostatic interactions were present at the micellar interfaces. Contrary to the conventional wisdom that block copolymer interfaces act as “dead zone” to significantly deteriorate ion transport, this study establishes a prospective avenue for advanced polymer electrolyte having tailor-made interfaces.

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

Nonequilibrium statistical thermodynamics of multicomponent interfaces

Nonequilibrium interfacial thermodynamics has important implications for crucial biological, physical, and industrial-scale transport processes. Here, we discuss a theory of local equilibrium for multiphase multicomponent interfaces that builds upon the “sharp” interface concept first introduced by Gibbs, allowing for a description of nonequilibrium interfacial processes such as those arising in evaporation, condensation, adsorption, etc. By requiring that the thermodynamics be insensitive to the precise location of the dividing surface, one can identify conditions for local equilibrium and develop methods for measuring the values of intensive variables at the interface. We then use extensive, high-precision nonequilibrium molecular dynamics (NEMD) simulations to verify the theory and establish the validity of the local equilibrium hypothesis. In particular, we demonstrate that equilibrium equations of state are also valid out of equilibrium, and can be used to determine interfacial temperature and chemical potential(s) that are consistent with nonequilibrium generalizations of the Clapeyron and Gibbs adsorption equations. We also show, for example, that, far from equilibrium, temperature or chemical potential differences need not be uniform across an interface and may instead exhibit pronounced discontinuities. However, even in these circumstances, we demonstrate that the local equilibrium hypothesis and its implications remain valid. These results provide a thermodynamic foundation and computational tools for studying or revisiting a wide variety of interfacial transport phenomena.

36 MATERIALS SCIENCE↗
DOE OSTI2021

Dynamics of quantum Hall interfaces

A quantum Hall (QH) interface is different from an ordinary QH edge, as the latter has its location determined by the confining potential, while the former can be unpinned and behave like a free string. In this paper, we demonstrate this difference by studying three different interfaces formed by (i) the Laughlin state and the vacuum, (ii) the Pfaffian state and the vacuum, and (iii) the Pfaffian and the anti-Pfaffian states. We find that stringlike interfaces propagating freely in the QH system lead to very different dynamical properties from edges. This qualitative difference gives rise to fascinating physics and suggests a different direction for future research on QH physics. We also discuss briefly possible analogies between QH interfaces and concepts in string theory.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2023

Absence of localized 5⁢𝑑 1 electrons in KTaO 3 interface superconductors

Recently, an exciting discovery of orientation-dependent superconductivity was made in two-dimensional electron gas (2DEG) at the interfaces of LaAlO 3 /KTaO 3 (LAO/KTO) and EuO/KTaO 3 (EuO/KTO). The superconducting transition temperature can reach a T c of up to ∼2.2 K, which is significantly higher than its 3d counterpart LaAlO 3 /SrTiO 3 (LAO/STO) with a T c of ∼0.2 K. However, the underlying origin remains to be understood. To uncover the nature of electrons in KTO-based interfaces, we employ x-ray absorption spectroscopy (XAS) and resonant inelastic x-ray spectroscopy (RIXS) to study LAO/KTO and EuO/KTO with different orientations. We reveal the absence of dd orbital excitations in all the measured samples. Our RIXS results are well reproduced by calculations that considered itinerant 5d electrons hybridized with O 2p electrons. This suggests that there is a lack of localized Ta 5d 1 electrons in KTO interface superconductors, which is consistent with the absence of magnetic hysteresis observed in magnetoresistance (MR) measurements. Further, these findings offer new insights into our understanding of superconductivity in Ta 5d interface superconductors and their potential applications.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2024

Probing intrinsic magnetization dynamics of the Y 3⁢ Fe 5 ⁢O 12 /Bi 2 ⁢Te 3 interface at low temperature

Topological insulator–magnetic insulator (TI–MI) heterostructures hold significant promise in the field of spintronics, offering the potential for manipulating magnetization through topological surface state–enabled spin-orbit torque. However, many TI–MI interfaces are plagued by issues such as contamination within the magnetic insulator layer and the presence of a low-density transitional region of the topological insulator. These interfacial challenges often obscure the intrinsic behavior of the TI–MI system. In this study, we addressed these challenges by depositing sputtered Bi 2 ⁢Te 3 on liquid phase epitaxy grown Y 3 ⁢Fe 5 ⁢O 12 /Gd 3 ⁢Ga 5 ⁢O 12 . The liquid phase epitaxy grown Y 3 ⁢Fe 5 ⁢O 12 has been previously shown to have exceptional interface quality, without an extended transient layer derived from interdiffusion processes of the substrate or impurity ions, thereby eliminating rare-earth impurity-related losses in the MI at low temperatures. At the TI–MI interface, high-resolution depth-sensitive polarized neutron reflectometry confirmed the absence of a low-density transitional growth region of the TI. By overcoming these undesirable interfacial effects, we isolate and probe the intrinsic low-temperature magnetization dynamics and transport properties of the TI–MI interface. In conclusion, our findings revealed strong spin pumping at low temperatures, accompanied by an additional in-plane anisotropy. The enhanced spin pumping at low temperatures is correlated with the observed suppression of bulk conduction and the weak antilocalization in the TI film, highlighting the interplay between the transport and spin pumping behavior in the TI–MI system.

36 MATERIALS SCIENCE↗
DOE OSTI2022

Novel Power-Hardware-in-the-Loop Interface Method for Grid-Forming Inverter Systems

Power-hardware-in-the-loop (PHIL) simulations of grid-forming (GFM) inverter systems facilitate the testing of drastic scenarios, such as on-grid to off-grid transitions and islanded microgrid operations without a stiff grid. To the authors’ best knowledge, most studies in the literature focus on PHIL simulations for grid-following inverter systems. Only a few studies focus on GFM inverters, and those are challenging and problematic, especially for high-power applications. This article proposes a novel PHIL simulation platform that enables interfacing high-power GFM inverter systems. The paper proposes the concept of a virtual GFM inverter as a part of the proposed PHIL interface. This addition of a virtual GFM inverter in the PHIL interface expands the conventional ideal transformer model (ITM) method and enables it to overcome the issues of instability of existing ITM methods. In the validation stage, a PHIL experiment is conducted on a three-phase, 480-V, 125-kVA GFM inverter system with the proposed interfacing method. The results corroborate that the proposed PHIL simulation method performs well and is stable for GFM inverter systems.

droop control↗
DOE OSTI2018

Analysis of Back-Contact Interface Recombination in Thin-Film Solar Cells

The open-circuit voltage (VOC) in a generic TCO/buffer/absorber/back-contact thin-film solar cell device is a key parameter in the recombination analysis. In particular, VOC is sensitively influenced by the interface recombination at the buffer/absorber front interface and at the absorber/back-contact interface. This paper reports the temperature, excitation light intensity, and wavelength-dependent open-circuit voltage analysis to separate and quantify recombination rates in solar cells at the front and back interfaces, in the depletion regions, and in the quasi-neutral region. The wavelength-dependent VOC analysis is exploited to extract the absorber/back-contact recombination coefficient. The experimentally observed results are verified using SCAPS-1D (one dimensional-a solar cell capacitance simulator) simulation.

14 SOLAR ENERGY↗
DOE OSTI2019

Tailoring MgZnO/CdSeTe Interfaces for Photovoltaics

Mg x Zn 1-x O (MZO) shows great promise to replace CdS as a buffer layer in CdTe-based solar cells. It is more transparent, and the MZO bandgap and electron density can be tuned, thus providing flexibility in controlling the conduction band offsets and recombination rates between transparent conductive oxide/MZO and MZO/CdSeTe interfaces. Integrating this material into solar cell devices has been frustrated by the common observation of abnormal current-voltage curves. Simulations indicate that this anomalous behavior can be attributed to front interface barrier effects. Experiments demonstrate that this common MZO interface problem can be resolved experimentally by surface preparation, preheat steps, and removing oxygen during absorber deposition and CdCl 2 treatment. Oxygen during the cell fabrication process is likely to alter MZO properties and MZO/CdSeTe band alignment. After addressing these interface issues and modest optimization, devices with high short-circuit density of 29 mA/cm 2 and efficiency above 16% are demonstrated.

14 SOLAR ENERGY↗
DOE OSTI2015

SU-E-T-639: Proton Dose Calculation for Irregular Motion Using a Sliding Interface

Purpose: While many techniques exist to evaluate dose to regularly moving lung targets, there are few available to calculate dose at tumor positions not present in the 4DCT. We have previously developed a method that extrapolates an existing dose to a new tumor location. In this abstract, we present a novel technique that accounts for relative anatomical shifts at the chest wall interface. We also utilize this procedure to simulate breathing motion functions on a cohort of eleven patients. Amplitudes exceeding the original range of motion were used to evaluate coverage using several aperture and smearing beam settings. Methods: The water-equivalent depth (WED) technique requires an initial dose and CT image at the corresponding tumor position. Each dose volume was converted from its Cartesian geometry into a beam-specific radiological depth space. The sliding chest wall interface was determined by converting the lung contour into this same space. Any dose proximal to the initial boundary of the warped lung contour was held fixed, while the remaining distal dose was moved in the direction of motion along the interface. Results: V95 coverage was computed for each patient using the updated algorithm. Incorporation of the sliding motion yielded large dose differences, with gamma pass rates as low as 69.7% (3mm, 3%) and V95 coverage differences up to 2.0%. Clinical coverage was maintained for most patients with 5 mm excess simulated breathing motion, and up to 10 mm of excess motion was tolerated for a subset of patients and beam settings. Conclusion: We have established a method to determine the maximum allowable excess breathing motion for a given plan on a patient-by-patient basis. By integrating a sliding chest wall interface into our dose calculation technique, we have analyzed the robustness of breathing patterns that differ during treatment from at the time of 4DCT acquisition.

61 RADIATION PROTECTION AND DOSIMETRY↗
DOE OSTI2016

SU-G-JeP2-05: Dose Effects of a 1.5T Magnetic Field On Air-Tissue and Lung-Tissue Interfaces in MRI-Guided Radiotherapy

Purpose: The purpose of the study is to investigate the dose effects of electron-return-effect (ERE) at air-tissue and lung-tissue interfaces under a 1.5T transverse-magnetic-field (TMF). Methods: IMRT and VMAT plans for representative pancreas, lung, breast and head & neck (H&N) cases were generated following clinical dose volume (DV) criteria. The air-cavity walls, as well as the lung wall, were delineated to examine the ERE. In each case, the original plan generated without TMF is compared with the reconstructed plan (generated by recalculating the original plan with the presence of TMF) and the optimized plan (generated by a full optimization with TMF), using a variety of DV parameters, including V100%, D95% and dose heterogeneity index for PTV, Dmax, and D1cc for OARs (organs at risk) and tissue interface. Results: The dose recalculation under TMF showed the presence of the 1.5 T TMF can slightly reduce V100% and D95% for PTV, with the differences being less than 4% for all but lung case studied. The TMF results in considerable increases in Dmax and D1cc on the skin in all cases, mostly between 10-35%. The changes in Dmax and D1cc on air cavity walls are dependent upon site, geometry, and size, with changes ranging up to 15%. In general, the VMAT plans lead to much smaller dose effects from ERE compared to fixed-beam IMRT. When the TMF is considered in the plan optimization, the dose effects of the TMF at tissue interfaces are significantly reduced in most cases. Conclusion: The doses on tissue interfaces can be significantly changed by the presence of a 1.5T TMF during MR-guided RT when the TMF is not included in plan optimization. These changes can be substantially reduced or even removed during VMAT/IMRT optimization that specifically considers the TMF, without deteriorating overall plan quality.

60 APPLIED LIFE SCIENCES↗
DOE OSTI2019

Cryogenic specimens for nanoscale characterization of solid–liquid interfaces

We report new cryogenic characterization techniques for exploring the nanoscale structure and chemistry of intact solid–liquid interfaces have recently been developed. These techniques provide high-resolution information about buried interfaces from large samples or devices that cannot be obtained by other means. These advancements were enabled by the development of instrumentation for cryogenic focused ion beam liftout, which allows intact solid–liquid interfaces to be extracted from large samples and thinned to electron-transparent thicknesses for characterization by cryogenic scanning transmission electron microscopy or atom probe tomography. Future implementation of these techniques will complement current strides in imaging of materials in fluid environments by in situ liquid-phase electron microscopy, providing a more complete understanding of the morphology, surface chemistry, and dynamic processes that occur at solid–liquid interfaces.

77 NANOSCIENCE AND NANOTECHNOLOGY↗
DOE OSTI2013

Sharp Interface Tracking in Rotating Microflows of Solvent Extraction

The objective of this project is to develop a specialized sharp interface tracking simulation capability for predicting interaction of micron-sized drops and bubbles in rotating flows relevant to optimized design of contactor devices used in solvent extraction processes of spent nuclear fuel reprocessing. The primary outcomes of this project include the capability to resolve drops and bubbles micro-hydrodynamics in solvent extraction contactors, determining from first principles continuum fluid mechanics how micro-drops and bubbles interact with each other and the surrounding shearing fluid for realistic flows. In the near term, this effort will play a central role in providing parameters and insight into the flow dynamics of models that average over coarser scales, say at the millimeter unit length. In the longer term, it will prove to be the platform to conduct full-device, detailed simulations as parallel computing power reaches the exaflop level. The team will develop an accurate simulation tool for flows containing interacting droplets and bubbles with sharp interfaces under conditions that mimic those found in realistic contactor operations. The main objective is to create an off-line simulation capability to model drop and bubble interactions in a domain representative of the averaged length scale. The technical approach is to combine robust interface tracking software, subgrid modeling, validation quality experiments, powerful computational hardware, and a team with simulation modeling, physical modeling and technology integration experience. Simulations will then fully resolve the microflow of drops and bubbles at the microsecond time scale. This approach is computationally intensive but very accurate in treating important coupled physical phenomena in the vicinity of interfaces. The method makes it possible to resolve spatial scales smaller than the typical distance between bubbles and to model some non-equilibrium thermodynamic features such as finite critical tension in cavitating liquids

11 NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗
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, where traditional partial differential equations 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 rigorous nonlocal interface theory needed to support numerical developments. In this paper, we use an energy-based approach to develop a mathematically rigorous nonlocal interface theory which provides a physically consistent extension of the classical perfect interface PDE formulation. Numerical examples validate the proposed framework and demonstrate the scope of our theory.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
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

Human-System Interface Design Review Guidelines

The U.S. Nuclear Regulatory Commission (NRC) staff reviews the human factors engineering (HFE) aspects of nuclear power plants in accordance with the Standard Review Plan (NUREG-0800, Standard Review Plan for the Review of Safety Analysis Reports for Nuclear Power Plants: LWR Edition). The Human Factors Engineering Program Review Model (NUREG-0711, Revision 3, issued November 2012) contains detailed design review procedures. As part of the review process, the interfaces between plant personnel and the plant's systems and components are evaluated for conformance with HFE guidelines. This document, Human-System Interface Design Review Guidelines (NUREG-0700, Revision 3), provides the guidelines necessary to perform this evaluation. The review guidelines address the physical and functional characteristics of human-system interfaces (HSIs). Because these guidelines only address the HFE aspects of design and not other related considerations, such as instrumentation and control and structural design, they are referred to as HFE guidelines. In addition to the review of actual HSIs, the NRC staff can use the NUREG-0700 guidelines to evaluate a design-specific HFE guidelines document or style guide. The HFE guidelines are organized into four basic parts, which are divided into sections. Part I contains guidelines for the basic HSI elements: information displays, user-interface interaction and management, and analog displays and controls. These elements are used as building blocks to develop HSI systems to serve specific functions. Part II contains the guidelines for reviewing the following HSI systems: alarm system, safety parameter display system, group-view display system, soft control system, computer-based procedure system, automation system, and communication system. Part III provides guidelines for the review of workstations and workplaces. Part IV provides guidelines for the review of HSI support (i.e., maintainability of digital systems and degraded HSI and instrumentation and control conditions).

42 ENGINEERING↗
DOE OSTI2024

A versatile approach to stabilize liquid-liquid interfaces using surfactant self-assembly

Stabilizing liquid–liquid interfaces, whether between miscible or immiscible liquids, is crucial for a wide range of applications, including energy storage, microreactors, and biomimetic structures. In this study, a versatile approach for stabilizing the water-oil interface is presented using the morphological transitions that occur during the self-assembly of anionic, cationic, and nonionic surfactants mixed with fatty acid oils. The morphological transitions underlying this approach are characterized and extensively studied through small-angle X-ray scattering (SAXS), rheometry, and microscopy techniques. Dissipative particle dynamics (DPD) as a simulation tool is adopted to investigate these morphological transitions both in the equilibrium ternary system as well as in the dynamic condition of the water-oil interface. Such a versatile strategy holds promise for enhancing applications such as liquid-in-liquid 3D printing. Moreover, it has the potential to revolutionize a wide range of fields where stabilizing liquid–liquid interfaces not only offers unprecedented opportunities for fine-tuning nanostructural morphologies but also imparts interesting practical features to the resulting liquid shapes. These features include perfusion capabilities, self-healing, and porosity, which could have significant implications for various industries.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗