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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 325 records · Page 18
All sourcesNASA NTRSDOE OSTI
DOE OSTI2023

Controlled electron transfer by molecular wires embedded in ultrathin insulating membranes for driving redox catalysis

Organic bilayers or amorphous silica films of a few nanometer thickness featuring embedded molecular wires offer opportunities for chemically separating while at the same time electronically connecting photo- or electrocatalytic components. Such ultrathin membranes enable the integration of components for which direct coupling is not sufficiently efficient or stable. Photoelectrocatalytic systems for the generation or utilization of renewable energy are among the most prominent ones for which ultrathin separation layers open up new approaches for component integration for improving efficiency. Recent advances in the assembly and spectroscopic, microscopic, and photoelectrochemical characterization have enabled the systematic optimization of the structure, energetics, and density of embedded molecular wires for maximum charge transfer efficiency. The progress enables interfacial designs for the nanoscale integration of the incompatible oxidation and reduction catalysis environments of artificial photosystems and of microbial (or biomolecular)-abiotic systems for renewable energy.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2024

Detonation structure in the presence of mixture stratification using reaction-resolved simulations

Many investigations of detonation-based combustors have identified reactant mixture inhomogeneity as having a leading-order impact on wave dynamics and combustion efficiency. To examine this phenomenon in a simplified context, an array of two- and three-dimensional channel detonation simulations are conducted in the present work. The reactant mixture consists of stratified fuel and air, wherein the randomly distributed equivalence ratio field features a characteristic stratification length scale. Detailed chemical kinetics are implemented in an adaptive mesh refinement solution framework where the region near the shock front is resolved with Ο (100) cells per representative ZND induction length. The results show that in comparison to baseline cases with uniform reactant mixtures, reactant stratification has a marked impact on the detonation structure. Increasing the stratification length scale increases the size and irregularity of the detonation cells, yielding larger variations in wave speed. Triple point collisions in fuel-rich regions lead to local wave speeds above the notional mean CJ speed, but wave passage through inert regions causes the local wave speed and strength to diminish. Further, conditional statistics show that increasing the stratification length scale increases the variance in pressure and temperature in the primary reaction zone, as well as the variance in heat release over a range of mixture conditions. In addition to the reactant mixture, the impact of the boundary condition behind the detonation is also investigated. The results show that an inflow boundary condition acts to over-drive the wave, leading to higher peak pressures, smaller detonation cells, and increased reactant consumption. On the other hand, cases with a wall behind the wave exhibit weaker waves with lower peak pressures and heat release rates, as well as greater variance in conditional quantities. Comparisons between complementary two- and three-dimensional simulations show reasonable qualitative agreement in wave structure, speed, and conditional statistics.

42 ENGINEERING↗
DOE OSTI2024

Experimental investigation of surface roughness/wettability pattern effect on crystallization fouling over falling-film flow

In many industries, including desalination, scaling in heat exchangers is a persistent issue, and most methods of scaling control involve environmentally hazardous chemical additives. Exploiting the effects of surface features and flow-imposed shear on salt deposition might introduce a new approach to scale management, opening the possibility of self-cleaning surfaces. In this work, we experimentally explore surface roughness and wettability patterns interaction with salt deposition and flow shear. Heat transfer and scale mass deposition on flat surfaces are measured during thin-film evaporation of calcium sulfate solution. A wide range of surface roughness (0.027–2.66 μm) is studied at fixed flow and heat flux conditions. Due to improved mixing, heat transfer is enhanced with rougher surfaces initially; however, degrades more quickly than smoother surfaces. Following a period of initial mass deposition fluctuation, a steady scaling stage is observed, with rough surfaces scaling more than smooth surfaces. Wettability patterned surfaces can suppress crystal nucleation without sacrificing overall surface wetting, resulting in antifouling performance and heat transfer enhancement. Scale mass deposition on a patterned surface is reduced by 60 %, and 27 % heat transfer improvement over the baseline surface is found. Furthermore, this study provides guidance to surface manipulation for heat transfer improvement and fouling mitigation.

42 ENGINEERING↗
DOE OSTI2025

Cross-scale modeling and experimental integration for advancing cathode electrolyte interphase studies in high energy density lithium-ion batteries

Electrochemical interfaces are critical to the performance and durability of lithium-ion batteries (LIBs). The solid electrode-electrolyte interphase (SEI and CEI) structures that form during cycling can passivate reactive surfaces, ensuring safe operation, but also may contribute to performance degradation. Understanding the microscopic factors influencing interphase formation, growth, and evolution is essential for balanced battery design. While significant research has focused on the anode-electrolyte interphase (SEI), the cathode-electrolyte interphase (CEI) remains less explored, despite its importance in high-voltage and advanced battery technologies. Challenges in conducting in-situ or operando experiments arise from the occluded nature of these interfaces and the long timescales involved, often leading to biased interpretations. A validated multi-scale, multi-physics modeling approach, integrated with advanced characterization techniques, can effectively elucidate the intrinsic stability of electrolyte and cathode surfaces, the impact of chemical heterogeneity, and the role of microstructural features on CEI performance. In conclusion, this article reviews current modeling and simulation strategies for studying CEI in advanced LIBs and highlights opportunities for future methodological advancements and experimental integration.

Cathode-electrolyte interphase↗
DOE OSTI2023

Metal hydride composition-derived parameters as machine learning features for material design and H 2 storage

Though hydrogen is a promising energy carrier for a green future, many challenges persist. One is the difficulty in engineering storage solutions, with metal hydrides being a leading contender among solid-state strategies. To facilitate efficient searching of candidate materials, ridge regression, simple decision trees, random forest ensembles, and gradient boosting ensembles were employed to predict the energy of formation, with the random forest ensemble resulting in the lowest test set error. First, two public databases, Materials Project and HydPark, were searched for metal hydrides. Feature engineering was performed before the models were developed, resulting in electronegativity, density, atomic density, d-character, f-character, band gap, hydrogen weight fraction, magnetization, temperature, and pressure being retained. The models were then benchmarked by the lowest test error before a random forest ensemble was used to populate entries missing energy of formation. Furthermore, all were then scored by hydrogen storage capacity and energy of formation suitability. Readily available features including several derived from only the chemical formula which were found to be highly predictive. and so are promising for high-throughput screening of arbitrary novel hydride formulations and blends for thermodynamic feasibility.

25 ENERGY STORAGE↗
DOE OSTI2023

Machine-to-machine variability of roughness and corrosion in additively manufactured 316L stainless steel

Numerous studies on the corrosion response of metal AM have been conducted. Nonetheless, the specimens being tested are commonly ground or polished to remove the outer as-built surface. If metal AM is truly going to be employed as a transformative technology that can produce complex shapes that do not require traditional machining, then the material needs to be evaluated in the as-built state. The reality is that AM alloys have shown significant inconsistencies regarding as-built surface texture, topology, and residual stress. One metric that has shown significant unpredictability in the literature is the susceptibility to localized corrosion of typically passive alloys, such as stainless steel (SS). There are a large number of studies that have attempted to understand the corrosion response of metal AM materials, but these studies are typically performed on materials that have been printed on a single machine and often mechanically polished to a smooth finish. This study compares the corrosion response of as-built AM, laser-beam powder bed fusion (LB-PBF), 316L SS parts that have been fabricated on five different machines. The majority of this work focused on understanding the susceptibility to localized corrosion of AM metals with respect to machine-dependent variables, namely surface roughness, and build angle. Surface roughness data was collected using scanning white light triangulation, laser scanning confocal microscopy, and coherence scanning interferometry. The results show that there is significant variability (p two-tail < 0.05) in the susceptibility to local corrosion initiation of LB-PBF 316L SS samples built on different machines. Surface oxides were probed with electron dispersive spectroscopy and revealed that variations in local corrosion susceptibility likely arise from differences in the stability of the passive film caused by chemical segregation, unique microstructure, and tortuous roughness features at the as-built surfaces. The variability of roughness and corrosion properties from test samples printed on different machines was corroborated by property measurements performed at five different testing sites, proving reproducibility of the data. Most importantly, this study shows that if the as-built surface layer is removed through grinding or electropolishing the machine-to-machine variation observed in the corrosion susceptibility is reduced.

36 MATERIALS SCIENCE↗
DOE OSTI2021

A Review of Lattice-Boltzmann Models Coupled with Geochemical Modeling Applied for Simulation of Advanced Waterflooding and Enhanced Oil Recovery Processes

To maintain economic profit and improve the oil production efficiency after the primary and secondary production phase, advanced waterflooding techniques such as low salinity waterflooding in carbonate reservoirs have been investigated in numerical simulations, laboratory experiments, and field pilot tests. Multiple underlying mechanisms have been proposed based on these studies, and they are still under debate. Various numerical modeling approaches are introduced, but there exists a lack of a pore-scale comprehensive modeling scheme to fully understand the processes. Lattice-Boltzmann method (LBM) is a type of numerical fluid flow modeling technique that shows capabilities and flexibilities in modeling pore-scale fluid flow to integrate physical–chemical processes within complex structures. The intrinsic feature of LBM makes it a promising framework for simulating advanced waterflooding due to its flexibility, accuracy, and parallel efficiency. LBM works either by itself for solving reactive transport problems or by coupling with a third-party reaction solver. This review mainly introduces the LBM fluid flow and reactive transport capabilities and the concept and modeling approaches to simulate advanced waterflooding techniques. Meanwhile, an evaluation of the coupled LBM models for enhanced oil recovery (EOR) simulations is discussed with future research challenges and directions concluded.

02 PETROLEUM↗
DOE OSTI2026

Observational Evidence for Wind‐Driven Low‐Pass Filtering of Infrasound at Short Range

Infrasound from controlled explosions provides a unique opportunity to isolate atmospheric effects on propagation. We report observations from two campaigns in May and October 2024, each featuring 10‐ton TNT‐equivalent controlled surface chemical explosions recorded by a dense network of 31 single‐sensor stations within 23 km. Despite identical sources, the observed wavefields were very different. October signals followed a near‐unimodal period–distance trend, whereas May signals exhibited a pronounced azimuthal bifurcation in both period and celerity. Downwind paths largely preserved the short‐period baseline observed in October, while upwind paths showed systematically longer periods caused by wind‐driven low‐pass filtering. This study provides the first direct observational evidence that tropospheric winds can impose azimuth‐dependent low‐pass filtering at local ranges, without the influence of measured temperature inversions. Thus, the structure of the atmosphere can modify the spectral characteristics of low‐frequency acoustic waves even at a distance of only a few kilometers.

Geosciences↗
DOE OSTI2022

Three-dimensional hierarchically porous MoS 2 foam as high-rate and stable lithium-ion battery anode

Architected materials that actively respond to external stimuli hold tantalizing prospects for applications in energy storage, wearable electronics, and bioengineering. Molybdenum disulfide, an excellent two-dimensional building block, is a promising candidate for lithium-ion battery anode. However, the stacked and brittle two-dimensional layered structure limits its rate capability and electrochemical stability. Here we report the dewetting-induced manufacturing of two-dimensional molybdenum disulfide nanosheets into a three-dimensional foam with a structural hierarchy across seven orders of magnitude. Our molybdenum disulfide foam provides an interpenetrating network for efficient charge transport, rapid ion diffusion, and mechanically resilient and chemically stable support for electrochemical reactions. These features induce a pseudocapacitive energy storage mechanism involving molybdenum redox reactions, confirmed by in-situ X-ray absorption near edge structure. The extraordinary electrochemical performance of molybdenum disulfide foam outperforms most reported molybdenum disulfide-based Lithium-ion battery anodes and state-of-the-art materials. This work opens promising inroads for various applications where special properties arise from hierarchical architecture.

25 ENERGY STORAGE↗
DOE OSTI2023

Equation of state within the EPOS3 model

Transitions between different states of matter and their thermodynamic properties are described by the Equation of State (EoS). A universal representation of the EoS of quantum chromodynamics for the wide range of phase diagrams has yet to be determined. The expectation of the systems to undergo various types of transitions depending on the temperature (T), the chemical potential (μ B ), and other thermodynamic features make solving that puzzle challenging. Furthermore, it needs to be apparent which experimentally measurable observables could provide helpful information for determining EoS. The application of different EoS for hydrodynamical evolution was introduced in the EPOS3 generator, which allows one to study its changing effect on the experimental observables. The family of EoS proposed by the BEST Collaboration was implemented. The critical point location and the strength of criticality variations were investigated with particle yield, transverse momentum spectra, flow, and moments of the net-proton distributions.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2022

Synchrotron-based techniques for characterizing STCH water-splitting materials

Understanding the role of oxygen vacancy–induced atomic and electronic structural changes to complex metal oxides during water-splitting processes is paramount to advancing the field of solar thermochemical hydrogen production (STCH). The formulation and confirmation of a mechanism for these types of chemical reactions necessitate a multifaceted experimental approach, featuring advanced structural characterization methods. Synchrotron X-ray techniques are essential to the rapidly advancing field of STCH in part due to properties such as high brilliance, high coherence, and variable energy that provide sensitivity, resolution, and rapid data acquisition times required for the characterization of complex metal oxides during water-splitting cycles. X-ray diffraction (XRD) is commonly used for determining the structures and phase purity of new materials synthesized by solid-state techniques and monitoring the structural integrity of oxides during water-splitting processes (e.g., oxygen vacancy–induced lattice expansion). X-ray absorption spectroscopy (XAS) is an element-specific technique and is sensitive to local atomic and electronic changes encountered around metal coordination centers during redox. While in operando measurements are desirable, the experimental conditions required for such measurements (high temperatures, controlled oxygen partial pressures, and H 2 O) practically necessitate in situ measurements that do not meet all operating conditions or ex situ measurements. Here, we highlight the application of synchrotron X-ray scattering and spectroscopic techniques using both in situ and ex situ measurements, emphasizing the advantages and limitations of each method as they relate to water-splitting processes. The best practices are discussed for preparing quenched states of reduction and performing synchrotron measurements, which focus on XRD and XAS at soft (e.g., oxygen K-edge, transition metal L-edges, and lanthanide M-edges) and hard (e.g., transition metal K-edges and lanthanide L-edges) X-ray energies. The X-ray absorption spectra of these complex oxides are a convolution of multiple contributions with accurate interpretation being contingent on computational methods. The state-of-the-art methods are discussed that enable peak positions and intensities to be related to material electronic and structural properties. Through careful experimental design, these studies can elucidate complex structure–property relationships as they pertain to nonstoichiometric water splitting. A survey of modern approaches for the evaluation of water-splitting materials at synchrotron sources under various experimental conditions is provided, and available software for data analysis is discussed.

08 HYDROGEN↗
NASA NTRS1983

Blue compact dwarf galaxies. II - Near-infrared studies and stellar populations

An IR photometric survey was performed of 36 blue compact dwarf galaxies (BCDG) where intense bursts of star formation have been observed. The survey covered the J, H, and K lines, with all readings taken at the level of a few mJy. Although the near-IR fluxes observed in the galaxies are due to K and M giants, the bursts have calculated ages of less than 50 million yr. However, the BCDG galaxies surveyed are not young, with the least chemically evolved galaxy observed, I Zw 18, featuring 50 pct of its stars formed prior to its last burst, but with a missing mass that is not accounted for by H I interferometric observations. It is concluded that the old stars must be more spatially extended than the young stars, and a mixture of OB stars with the K and M giants is projected as capable of displaying the colors observed. The star formation processes in the BCDG galaxies is defined as dependent on the total mass of the galaxies, with low mass galaxies having a high ratio of star formation, compared to their previous rates.

Thuan, T. X.↗
NASA NTRS1989

Direct simulation of rarefied hypersonic flows

As the capability of the space transportation vehicles (STV's) expand to meet the requirements for future space exploration and utilization, the effects of rarefied hypersonic flows will play a more significant role in defining the aerodynamic and aerothermodynamic performance of STV's. This is particularly true of the low lift/drag aeroassisted STV's where aerobraking occurs at relatively high altitudes and high velocity. Because of the limitations of the continuum description as expressed by the Navier-Stokes equations and the difficulties of solving the Boltzmann equation, the particle of molecular approach has been developed over the last three decades for modeling rarefied gas effects. The direct simulation Monte Carlo (DSMC) method of Bird is the most used method today for simulating rarefied flows. The DSMC method provides a direct physical simulation as opposed to a numerical solution of a set of model equations. This is accomplished by developing phenomenological models of the relevant physical events. The DSMC method accounts for translational, thermal, chemical, and radiative nonequilibrium effects. The general features of the DSMC method, the numerical requirements for obtaining meaningful results, the modeling used to simulate high temperature gas effects, and applications of the method to calculate the flow about an aeroassist flight experiment vehicle (AFE) are reviewed. The AFE simulates a geosynchronous return while entering the Earth's upper atmosphere at approximately 10 km/s. Results obtained using a general 3-D code are presented for the more rarefied portion of the atmospheric encounter (altitudes of 200 to 100 km) emphasizing surface, flowfield, and aerodynamic characteristics of the AFE. Finally, results obtained using axisymmetric and 1-D versions of the code are presented for lower altitude conditions.

Moss, James N.↗
NASA NTRS2009

Lunar Geologic Mapping: A Preliminary Map of a Portion of the LQ-10 ("Marius") Quadrangle

Since the first lunar mapping program ended in the 1970s, new topographical, multispectral, elemental and albedo imaging datasets have become available (e.g., Clementine, Lunar Prospector, Galileo). Lunar science has also advanced within the intervening time period. A new systematic lunar geologic mapping effort endeavors to build on the success of earlier mapping programs by fully integrating the many disparate datasets using GIS software and bringing to bear the most current understanding of lunar geologic history. As part of this program, we report on a 1:2,500,000-scale preliminary map of a subset of Lunar Quadrangle 10 ("LQ-10" or the "Marius Quadrangle," see Figures 1 and 2), and discuss the first-order science results. By generating a geologic map of this region, we can constrain the stratigraphic and geologic relationships between features, revealing information about the Moon s chemical and thermal evolution.

Gregg, T. K. P.↗
NASA NTRS2017

Field Detection of Chemical Assimilation in A Basaltic Lava Flow

Lava channels are features seen throughout the inner Solar System, including on Earth, the Moon, and Mars. Flow emplacement is therefore a crucial process in the shaping of planetary surfaces. Many studies, including some completed by members of this team at the December 1974 lava flow, have investigated the dynamics of lava flow emplacement, both on Earth and on the Moon and how pre-flow terrain can impact final channel morphology, but far fewer have focused on how the compositional characteristics of the substrate over which a flow was em-placed influenced its final flow morphology. Within the length of one flow, it is common for flows to change in morphology, a quality linked to rheology (a function of multiple factors including viscosi-ty, temperature, composition, etc.). The relationship between rheology and temperature has been well-studied but less is known about the relationship between an older flow's chemistry and how the interaction between this flow and the new flow might affect lava rheology and therefore emplacement dynamics. Lava erosion. Through visual observations of active terrestrial flows, mechanical erosion by flowing lava has been well-documented. Lava erosion by which flow composition is altered as the active lava melts and assimilates the pre-flow terrain over which it moves is also hypothesized to affect channel formation. However, there is only one previous field study that geochemically documents the process in recent basaltic flow systems.

Young, K. E.↗
NASA NTRS2017

Documenting Chemical Assimilation in a Basaltic Lava Flow

Lava channels are features seen throughout the inner Solar System, including on Earth, the Moon, and Mars. Flow emplacement is therefore a crucial process in the shaping of planetary surfaces. Many studies have investigated the dynamics of lava flow emplacement, both on Earth and on the Moon [1,2,3] but none have focused on how the compositional and structural characteristics of the substrate over which a flow was emplaced influenced its final flow morphology. Within the length of one flow, it is common for flows to change in morphology, a quality linked to lava rheology (a function of multiple factors including viscosity, temperature, composition, etc.). The relationship between rheology and temperature has been well-studied [4,5,6] but less is understood about the relationship between a pre-flow terrain's chemistry and how the interaction between this flow and the new flow might affect lava rheology and therefore emplacement dynamics. Lava erosion. Through visual observations of active terrestrial flows, lava erosion has been well-documented [i.e. 7,8,9,10]. Lava erosion is the process by which flow composition is altered as the active lava melts and assimilates the pre-flow terrain over which it moves. Though this process has been observed, there is only one instance of where it was been geochemically documented.

assimilation↗
NASA NTRS2015

Final Results of Shuttle MMOD Impact Database

The Shuttle Hypervelocity Impact Database documents damage features on each Orbiter thought to be from micrometeoroids (MM) or orbital debris (OD). Data is divided into tables for crew module windows, payload bay door radiators and thermal protection systems along with other miscellaneous regions. The combined number of records in the database is nearly 3000. Each database record provides impact feature dimensions, location on the vehicle and relevant mission information. Additional detail on the type and size of particle that produced the damage site is provided when sampling data and definitive spectroscopic analysis results are available. Guidelines are described which were used in determining whether impact damage is from micrometeoroid or orbital debris impact based on the findings from scanning electron microscopy chemical analysis. Relationships assumed when converting from observed feature sizes in different shuttle materials to particle sizes will be presented. A small number of significant impacts on the windows, radiators and wing leading edge will be highlighted and discussed in detail, including the hypervelocity impact testing performed to estimate particle sizes that produced the damage.

Hyde, J. L.↗
DOE OSTI2026

Confinement and String Breaking in the Compact Abelian Higgs Model

While real-time simulation of Quantum Chromodynamics remains technologically out of reach, simplified models for studying elements of QCD phenomenology abound. This work presents a simple model, a spin-1 truncation of the Compact Abelian Higgs Model simulated on qutrit sites, in which confinement and string breaking is accessible to current simulation methods. In the low-energy regime of 1+1D scalar electrodynamics, the heavy modes are integrated out, producing a spin chain effective Hamiltonian in which Gauss' law is implicitly satisfied. We study the spectrum of string-like excitations using DMRG methods on the order of 100 sites. We demonstrate that an added, local chemical potential, playing a role analogous to external charges, permits parameter-dependent measurements of physical features of interest like the string tension and effective meson mass. Varying the chemical potential also permits a characterization of string stability not assessed in prior studies of confining lattice models.

Senseman, Blake [Iowa U.]↗