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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 559 records · Page 31
All sourcesNASA NTRSDOE OSTI
DOE OSTI2019

Focus Issue: Understanding Water-Oxide Interfaces to Harness New Processes and Technologies. Introduction

Water interaction with metal oxides plays a fundamentally important role across environmental chemistry, geochemistry, catalysis, and in the control and performance of functional nanocrystalline oxides. Water is found virtually everywhere on Earth, from bulk fluid to trace molecules, and its interaction with natural and engineered materials often defines or at least influences a key part of their chemical and physical behavior. In turn, metal oxides play a dominant role as mineral particles across most natural environments, while comprising a compelling and versatile platform for the development of new functional materials with tailored properties that benefit society. Given the intrinsic correlation of their properties to water interactions, it is a common goal across materials and chemical sciences to develop a comprehensive understanding of water adsorption, water film formation, and water-mediated reactions on metal oxide surfaces. This is certainly true in heterogeneous catalysis and electrocatalysis, where water is omnipresent either as a reactant, a medium, an inhibitor or as a trace component in the feed. The effect of water on the morphological evolution during synthesis, particle assembly, and sintering is also important to the stability and functional properties of oxide nanostructures. Such processes are intimately related to how water molecules interact with their surfaces and affect local physical-chemical conditions.

Rosso, Kevin M.↗
DOE OSTI2023

First-Principles Investigation of Near-Surface Divacancies in Silicon Carbide

The realization of quantum sensors using spin defects in semiconductors requires a thorough understanding of the physical properties of the defects in the proximity of surfaces. We report a study of the divacancy (V Si V C ) in 3C-SiC, a promising material for quantum applications, as a function of surface reconstruction and termination with -H, -OH, -F and oxygen groups. Here we show that a V Si V C close to hydrogen-terminated (2 x 1) surfaces is a robust spin-defect with a triplet ground state and no surface states in the band gap and with small variations of many of its physical properties relative to the bulk, including the zero-phonon line and zero-field splitting. However, the Debye-Waller factor decreases in the vicinity of the surface and our calculations indicate it may be improved by strain-engineering. Overall our results show that the V Si V C close to SiC surfaces is a promising spin defect for quantum applications, similar to its bulk counterpart.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2016

Fundamental understanding of oxygen reduction and reaction behavior and developing high performance and stable hetero-structured cathodes

New unique hetero-structured cathode has been developed in this project. La 2 NiO 4+δ (LNO) as a surface catalyst with interstitial oxygen defects was introduced onto the state-of-the-art (La 0.6 Sr 0.4 ) 0.95 Co 0.2 Fe 0.8 O 3-δ (LSCF) cathode to enhance the surface-limited ORR kinetics on SOFC cathode. Furthermore, the hetero-structured cathode surface maintains high activity under electrode polarization with much less negative effects from surface cation segregation of Sr, which is known to cause degradation issues for conventional LSCF and LSC cathodes, thus improving the cathode long-term stability. The interface chemistry distribution and oxygen transport properties have been studied to prove the enhancement of power out and stability of LNO-infiltrated LSCF cathode. The further investigation demonstrates that CeO 2 & La 2-x NiO 4+δ (x=0-0.2) co-infiltration is a simple and cost-effective method to improve both performance and stability of LSCF cathode by limiting nano-particles growth/delamination and further improve the surface stability. For the first time, a physical model is proposed to illustrate how unique interstitial species on hetero-structured cathode surface work to regulate the exchange rate of the incorporation reaction. Meanwhile, fundamental investigation of the surface oxygen exchange and bulk oxygen transport properties under over-potential conditions across cathode materials have been carried out in this project, which were discussed and compared to the Nernst equation that is generally applied to treat any oxide electrodes under equilibrium.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2016

Analytical carrier density and quantum capacitance for graphene

A disorder based analytical carrier density for graphene is presented here. The carrier density, a basic property of all semiconductors, is obtained based on exponential distribution describing the potential fluctuations induced by impurities and shows good agreement with numerical results. The quantum capacitance is subsequently derived from the carrier density, with a good agreement with experimental measurements. A method for extracting the gate coupling function is also proposed, which relates the internal surface potential with the external applied gate voltage. The essential properties of graphene device physics, such as the temperature, material disorder, and surface potential dependences, are captured in these analytical equations.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2025

Electric Field’s Dueling Effects through Dehydration and Ion Separation in Driving NaCl Nucleation at Charged Nanoconfined Interfaces

Investigating nucleation in charged nanoconfined environments under electric fields is crucial for many scientific and engineering applications. Here we study the nucleation of NaCl from aqueous solution near charged surfaces using machine-learning-augmented enhanced sampling molecular dynamics simulations. Our simulations successfully drive phase transitions between the liquid and solid phases of NaCl. The solid phase is stabilized under electric fields, particularly at an intermediate surface charge density. We examine which physical characteristics drive the nucleation of NaCl from aqueous solutions and find that the removal of solvent water from Cl– at the solid precursor surface plays a more critical role than the accumulation of ions. Our simulations reveal the competing effects of electric fields on nucleation processes: they facilitate the removal of water, promoting nucleation, but also promote the separation of ion pairs, thereby hindering nucleation. Here, this work provides a framework for studying nucleation processes in nanoconfined environments under electric fields and provides physical insights for the design of electrochemistry materials.

Electric fields↗
DOE OSTI2025

Lithium‐Containing Hybrid SEI Layer Enabling High Mass Loading and Anode‐Less Sodium Metal Batteries

Abstract The continuous rupturing and rebuilding of unstable solid electrolyte interphase (SEI) layer during cycling would block Na + diffusion and induce Na dendrite formation, ultimately limiting the practical application of high‐energy‐density sodium metal batteries. Herein, a hybrid SEI layer containing Li‐species is dexterously constructed on the surface of sodium metal anode. Li‐containing inorganic components (Li 3 N, LiF, and Li 2 CO 3 ) are introduced to stabilize the Na/electrolyte interface and enhance the mechanical and diffusion kinetic properties of the SEI layer, which can reduce the side reactions and gas generation, regulate Na + flux during cycling and promote rapid Na + migration for uniform dendrite‐free Na deposition. As a result, the constructed Na symmetric cells achieve low overpotential and long cycle life of 5900, 1800, and 500 h at current densities of 3, 10, and 30 mA cm −2 , respectively. Furthermore, the full cells paired with the Na₃V₂(PO₄)₃ cathode demonstrate high specific capacity and excellent cycle stability, even at an ultra‐high cathode loading of 39.3 mg cm −2 and a low N/P ratio (negative/positive electrode capacity ratio of 1.21).

Xia, Li [State Key Laboratory of Physical Chemistr↗
DOE OSTI2021

Two-color pyrometry based flame to fuel surface radiative heat flux diagnostic using flamelets

In this study, a non-intrusive two-color pyrometry based radiative heat flux diagnostic is presented that accounts for the self-absorption effects. This diagnostic relies on looking up the flame temperature and soot volume fraction using the ratio of color intensities obtained from digital cameras and numerical solutions of 1D steady-state diffusion flames. Virtual two color pyrometry of computed flame show a unique one-to-one mapping of strained flames with intensity ratio; thereby allowing flames to be indexed and creation of a two-color flamelet manifold (TCFM). The TCFM is a function of two variables; the ratio of red to green intensities (flame index) and physical distance to the stoichiometric surface defined using a level-set function. The developed diagnostic is used in upward flame spread experiments where an approximate flame hull reconstruction method is applied to provide the 3D level-set function and intensity ratio for use of TCFM to provide radiative absorption properties for 3D ray tracing. Accounting for self- absorption effects provide improved soot volume fraction estimates. In conclusion, the radiative heat flux estimates are found to be in very good agreement with literature and improved results are obtained near the flame base.

42 ENGINEERING↗
DOE OSTI2024

Tracking surface charge dynamics on single nanoparticles

Surface charges play a fundamental role in physics and chemistry, in particular in shaping the catalytic properties of nanomaterials. However, tracking nanoscale surface charge dynamics remains challenging due to the involved length and time scales. Here, we demonstrate time-resolved access to the nanoscale charge dynamics on dielectric nanoparticles using reaction nanoscopy. We present a four-dimensional visualization of the spatiotemporal evolution of the charge density on individual SiO 2 nanoparticles under strong-field irradiation with femtosecond-nanometer resolution. The initially localized surface charges exhibit a biexponential redistribution over time. Our findings reveal the influence of surface charges on surface molecular bonding through quantum dynamical simulations. We performed semi-classical simulations to uncover the roles of diffusion and charge loss in the surface charge redistribution process. Understanding nanoscale surface charge dynamics and its influence on chemical bonding on a single-nanoparticle level unlocks an increased ability to address global needs in renewable energy and advanced health care.

74 ATOMIC AND MOLECULAR PHYSICS↗
DOE OSTI2018

Time-Dependent Cryospheric Longwave Surface Emissivity Feedback in the Community Earth System Model

Frozen and unfrozen surfaces exhibit different longwave surface emissivities with different spectral characteristics, and outgoing longwave radiation and cooling rates are reduced for unfrozen scenes relative to frozen ones. In this paper physically realistic modeling of spectrally resolved surface emissivity throughout the coupled model components of the Community Earth System Model (CESM) is advanced, and implications for model high-latitude biases and feedbacks are evaluated. It is shown that despite a surface emissivity feedback amplitude that is, at most, a few percent of the surface albedo feedback amplitude, the inclusion of realistic, harmonized longwave, spectrally resolved emissivity information in CESM1.2.2 reduces wintertime Arctic surface temperature biases from -7.2 ± 0.9 K to -1.1 ± 1.2 K, relative to observations. The bias reduction is most pronounced in the Arctic Ocean, a region for which Coupled Model Intercomparison Project version 5 (CMIP5) models exhibit the largest mean wintertime cold bias, suggesting that persistent polar temperature biases can be lessened by including this physically based process across model components. The ice emissivity feedback of CESM1.2.2 is evaluated under a warming scenario with a kernel-based approach, and it is found that emissivity radiative kernels exhibit water vapor and cloud cover dependence, thereby varying spatially and decreasing in magnitude over the course of the scenario from secular changes in atmospheric thermodynamics and cloud patterns. Finally, accounting for the temporally varying radiative responses can yield diagnosed feedbacks that differ in sign from those obtained from conventional climatological feedback analysis methods.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2015

Simulation study of 14-nm-gate III-V trigate field effect transistor devices with In{sub 1−x}Ga{sub x}As channel capping layer

In this work, we study characteristics of 14-nm-gate InGaAs-based trigate MOSFET (metal-oxide-semiconductor field effect transistor) devices with a channel capping layer. The impacts of thickness and gallium (Ga) concentration of the channel capping layer on the device characteristic are firstly simulated and optimized by using three-dimensional quantum-mechanically corrected device simulation. Devices with In{sub 1−x}Ga{sub x}As/In{sub 0.53}Ga{sub 0.47}As channels have the large driving current owing to small energy band gap and low alloy scattering at the channel surface. By simultaneously considering various physical and switching properties, a 4-nm-thick In{sub 0.68}Ga{sub 0.32}As channel capping layer can be adopted for advanced applications. Under the optimized channel parameters, we further examine the effects of channel fin angle and the work-function fluctuation (WKF) resulting from nano-sized metal grains of NiSi gate on the characteristic degradation and variability. To maintain the device characteristics and achieve the minimal variation induced by WKF, the physical findings of this study indicate a critical channel fin angle of 85{sup o} is needed for the device with an averaged grain size of NiSi below 4x4 nm{sup 2}.

36 MATERIALS SCIENCE↗
DOE OSTI2015

Formation of nanostructures under femtosecond laser ablation of metals

We present the results of studying the morphology of the modified surface of aluminium, nickel and tantalum after ablation of the surface layer by a femtosecond laser pulse. The sizes of characteristic elements of a cellular nanostructure are found to correlate with thermo-physical properties of the material and the intensity of laser radiation. (superstrong light fields)

36 MATERIALS SCIENCE↗
DOE OSTI2017

Real single ion solvation free energies with quantum mechanical simulation

Single ion solvation free energies are one of the most important properties of electrolyte solutions and yet there is ongoing debate about what these values are. Only the values for neutral ion pairs are known. Here, we use DFT interaction potentials with molecular dynamics simulation (DFT-MD) combined with a modified version of the quasi-chemical theory (QCT) to calculate these energies for the lithium and fluoride ions. A method to correct for the error in the DFT functional is developed and very good agreement with the experimental value for the lithium fluoride pair is obtained. Moreover, this method partitions the energies into physically intuitive terms such as surface potential, cavity and charging energies which are amenable to descriptions with reduced models. Here, our research suggests that lithium's solvation free energy is dominated by the free energetics of a charged hard sphere, whereas fluoride exhibits significant quantum mechanical behavior that cannot be simply described with a reduced model.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2013

Quantifying Microbe-Mineral Interactions Leading to Remotely Detectable Induced Polarization Signals (Final Project Report)

The objective of this project was to investigate controls on induced polarization responses in porous media. The approach taken in the project was to compare electrical measurements made on mineral surfaces with atomic force microscopy (AFM) techniques to observations made at the column-scale using traditional spectral induced polarization measurements. In the project we evaluated a number of techniques for investigating the surface properties of materials, including the development of a new AFM measurement protocol that utilizes an external electric field to induce grain-scale polarizations that can be probed using a charged AFM tip. The experiments we performed focused on idealized systems (i.e., glass beads and silica gel) where we could obtain the high degree of control needed to understand how changes in the pore environment, which are determined by biogeochemical controls in the subsurface, affect mechanisms contributing to complex electrical conductivity, i.e., conduction and polarization, responses. The studies we performed can be classified into those affecting the chemical versus physical properties of the grain surface and pore space.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2015

From solar to stellar corona: The role of wind, rotation, and magnetism

Observations of surface magnetic fields are now within reach for many stellar types thanks to the development of Zeeman–Doppler Imaging. These observations are extremely useful for constraining rotational evolution models of stars, as well as for characterizing the generation of the magnetic field. We recently demonstrated that the impact of coronal magnetic field topology on the rotational braking of a star can be parameterized with a scalar parameter: the open magnetic flux. However, without running costly numerical simulations of the stellar wind, reconstructing the coronal structure of the large-scale magnetic field is not trivial. An alternative—broadly used in solar physics—is to extrapolate the surface magnetic field assuming a potential field in the corona, to describe the opening of the field lines by the magnetized wind. This technique relies on the definition of a so-called source surface radius, which is often fixed to the canonical value of 2.5R{sub ⊙}. However this value likely varies from star to star. To resolve this issue, we use our extended set of 2.5D wind simulations published in 2015 to provide a criterion for the opening of field lines as well as a simple tool to assess the source surface radius and the open magnetic flux. This allows us to derive the magnetic torque applied to the star by the wind from any spectropolarimetric observation. We conclude by discussing some estimations of spin-down timescales made using our technique and compare them to observational requirements.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2024

Surface treatment of a sulfide glass solid electrolyte layer

Chemically treating ionically conductive sulfide glass solid electrolyte separators or separator layers can improve performance. In particular, treatment involving chemically etching a surface or surface region of the sulfide glass separator to blunt, lessen or remove edge defects or surface flaws, and/or to enhance surface smoothness is cost effective, reliable and well suited for high production environments compared to physical methods of removing scratches or smoothing surfaces, such as mechanical grinding and polishing.

Visco, Steven J.↗
DOE OSTI2024

Managed aquifer recharge as a strategy to redistribute excess surface flow to baseflow in snowmelt hydrologic regimes

Water management in snowmelt hydrologic regimes, characterized by large annual fluctuations in stream flow driven by seasonal snow melt, faces the challenge of highly variable supply that often does not align with timing of demand. Climate change may exacerbate management challenges by significantly reducing snowpack or shifting snow melt earlier. Here, managed aquifer recharge (MAR) is evaluated as a potential strategy to reallocate excess early-season stream flow to time periods when less surface water is available. This strategy differs from traditional MAR, where the goal is to minimize loss to surface water. We assess how to site MAR operations such that groundwater recharge flows back to the surface water system in a lagged manor to benefit water management objectives, which we term “enhanced baseflow.” We use a regional groundwater model for the Treasure Valley aquifer located in southwestern Idaho, United States to demonstrate a generalizable approach using regional groundwater models as tools to identify favorable baseflow enhancement locations. Hypothetical MAR is simulated at 197 candidate locations, which are then evaluated for how effectively they meet potential management objectives. In addition to demonstrating the modeling and evaluation approach, we discuss lessons learned from applying a pre-existing regional groundwater model to MAR for enhanced baseflow and also describe important considerations, such as the physical and institutional availability of surface flows and specific management objectives, when assessing regional and site-specific suitability of MAR for enhanced baseflow as a potential management strategy.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2025

Nitridation of atomically smooth (111) diamond surfaces using a low temperature Penning plasma discharge

Diamond is a material with a wide band gap that can host a variety of isolated paramagnetic defects, called “color centers”1. These color centers have attractive optical and magnetic properties suitable for quantum applications including quantum computing, nanophotonics and quantum sensing. The most common one is the negatively charged nitrogen vacancy (NV) color center. For quantum sensing, it is desirable to reduce the distance between the NV center and the analyte by using shallow color centers in order to increase sensitivity. In this context, the diamond surface termination is especially critical. The appropriate surface termination is required to stabilize the color centers and mitigate surface magnetic noise. The nitrogen termination of diamond has been postulated as highly desirable for the NV color center. The goal of this project is to take advantage of an electron beam-generated ExB low temperature plasma developed by the Princeton Collaborative Low Temperature Plasma Research Facility (PCRF) at the Princeton Plasma Physics Laboratory (PPPL) to nitridate the surface of (100) diamond single crystals with minimal surface damage. In this reactor, the use of a magnetized plasma enables gentle processing of materials sensitive to ion damage. This is in strong contrast to radiofrequency plasma processing reactors which are known to etch and sputter the surface. XPS measurements indicate the incorporation of nitrogen and oxygen atoms at the surface in similar amounts. XAS measurements confirm the nitridation and indicate that the nitrogen termination is different from the nitrogen termination obtained using radiofrequency plasma treatment4. The combination of these results indicates the formation of amid species at the (100) diamond surface that are promising for the stabilization of NV centers for quantum sensing.

36 MATERIALS SCIENCE↗
DOE OSTI2023

Predictive understanding of the surface tension and velocity of sound in ionic liquids using machine learning

Knowledge of the physical properties of ionic liquids (ILs), such as the surface tension and speed of sound, is important for both industrial and research applications. Unfortunately, technical challenges and costs limit exhaustive experimental screening efforts of ILs for these critical properties. Previous work has demonstrated that the use of quantum-mechanics-based thermochemical property prediction tools, such as the conductor-like screening model for real solvents, when combined with machine learning (ML) approaches, may provide an alternative pathway to guide the rapid screening and design of ILs for desired physiochemical properties. However, the question of which machine-learning approaches are most appropriate remains. In the present study, we examine how different ML architectures, ranging from tree-based approaches to feed-forward artificial neural networks, perform in generating nonlinear multivariate quantitative structure–property relationship models for the prediction of the temperature- and pressure-dependent surface tension of and speed of sound in ILs over a wide range of surface tensions (16.9–76.2 mN/m) and speeds of sound (1009.7–1992 m/s). The ML models are further interrogated using the powerful interpretation method, shapley additive explanations. We find that several different ML models provide high accuracy, according to traditional statistical metrics. The decision tree-based approaches appear to be the most accurate and precise, with extreme gradient-boosting trees and gradient-boosting trees being the best performers. However, our results also indicate that the promise of using machine-learning to gain deep insights into the underlying physics driving structure–property relationships in ILs may still be somewhat premature.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗