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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 1,675 records · Page 93
All sourcesNASA NTRSDOE OSTI
DOE OSTI2019

Mixed micellar systems of metal complexes of alkylated N-methyl-D-glucamines with hexadecyltrimethylammonium bromide

The spectral, aggregation, and adsorption properties of amphiphilic metal complexes of alkylated N-methyl-D-glucamines and lanthanum nitrate and their mixture with hexadecyltrimethylammonium bromide were studied using IR, UV, and {sup 1}H NMR spectroscopy, tensiometry, potentiometry, and dynamic and electrophoretic light scattering. The parameters of aggregation and adsorption at the interface were determined and compared with the parameters of the ligands, ligand–inorganic salt mixtures, and traditional cationic surfactants.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2017

A broadly-applicable unified closure relation for Taylor bubble rise velocity in pipes with stagnant liquid

Taylor bubble velocity in slug flow is a closure relation which significantly affects the prediction of liquid holdup (or void fraction) and pressure gradient in mechanistic models of slug flow for oil and gas pipe applications. In this work, we use a validated Computational Fluid Dynamics (CFD) approach to simulate the motion of Taylor bubbles in pipes; the interface is tracked with a Level-Set method implemented in a commercial code. A large numerical database is generated covering the most ample range of fluid properties and pipe inclination angles explored to date (Eo ∊ [10, 700],Mo ∊ [1 x 10 -6 , 5 x 10 3 , and θ ∊ [0°, 90°]). A unified Taylor bubble rise velocity correlation is extracted from that database. The new correlation predicts the numerical database with 8.6% absolute average relative error and a coefficient of determination R 2 = 0.97 and other available experimental data with 13.0% absolute average relative error and R 2 = 0.84 outperforming existing correlations and models.

Mechanics↗
DOE OSTI2016

Morphology-induced defects enhance lipid transfer rates

Molecular transfer between nanoparticles has been considered to have important implications regarding nanoparticle stability. Recently, the interparticle spontaneous lipid transfer rate constant for discoidal bicelles was found to be very different from spherical, unilamellar vesicles (ULVs). Here, we investigate the mechanism responsible for this discrepancy. Analysis of the data indicates that lipid transfer is entropically favorable, but enthalpically unfavorable with an activation energy that is independent of bicelle size and long- to short-chain lipid molar ratio. Moreover, molecular dynamics simulations reveal a lower lipid dissociation energy cost in the vicinity of interfaces (“defects”) induced by the segregation of the long- and short-chain lipids in bicelles; these defects are not present in ULVs. Taken together, these results suggest that the enhanced lipid transfer observed in bicelles arises from interfacial defects as a result of the hydrophobic mismatch between the long- and short-chain lipid species. In conclusion, the observed lipid transfer rate is found to be independent of nanoparticle stability.

36 MATERIALS SCIENCE↗
DOE OSTI2019

“Structurally Neutral” Densely Packed Homopolymer-Adsorbed Chains for Directed Self-Assembly of Block Copolymer Thin Films

In this work adsorbed chains composed of one of the constituent blocks can be used as a new surface modification approach to induce perpendicularly oriented lamellar microdomains in block copolymer thin films. A nearly symmetric polystyrene-block-poly(methyl methacrylate) (PS-block-PMMA) diblock copolymer was used as a model. Densely packed PS- or PMMA-adsorbed chains of about 2–3 nm in thickness (“polymer nanocoatings”) were deposited on silicon (Si) substrates using a solvent-rinsing approach. Spin-cast films of 40 or 60 nm-thick PS-block-PMMA (equivalent to two or three interdomain spacings) were subsequently deposited onto the PS or PMMA nanocoatings. Grazing incidence small-angle X-ray scattering experiments revealed the formation of perpendicularly oriented lamellar microdomains within the entire films at 200 °C, where balanced interfacial interactions at the polymer–air interface were achieved. Furthermore, X-ray photon correlation spectroscopy studies demonstrated the dynamics of the fully standing lamellar microdomains in the melt, which are coupled to cooperative interdomain movement. We demonstrate that the “neutrality” of the nanocoating is attributed to its noninteractive property against both blocks. This “structurally neutral” property stops adsorption of the PS-block-PMMA chains on the bare Si substrate that causes the undesirable substrate field effect.

36 MATERIALS SCIENCE↗
DOE OSTI2025

Visualizing degradation mechanisms in a gas-fed CO 2 reduction cell via operando X-ray tomography

We utilize operando X-ray computed tomography, coupled with real-time electrochemical analysis, to reveal the underlying failure mechanisms of membrane electrode assemblies (MEAs) for electrochemical CO 2 reduction (eCO 2 R). Through operando imaging, we can obtain unprecedented insights into the dynamic behavior of the MEA under different operating conditions, revealing critical changes in interface interactions, phase distribution, and structural integrity over time. Our findings identify phenomena giving rise to the transition from CO 2 R to the hydrogen evolution reaction (HER), as evidenced by shifts in cathode potential and CO 2 R selectivity. The formation of inhomogeneous precipitates at the gas diffusion electrode disrupts the CO 2 supply and reduces the active sites for eCO 2 R, resulting in a shift toward H2 production during low current density operation. Additionally, under high current density conditions, rapid water crossover up to the microporous layer/gas diffusion layer promotes the transition from CO 2 R to HER, further shifting cell potential toward anodic direction. Oscillating voltage conditions reveal the dissolution and regrowth of precipitates, providing direct visualization of the competing selectivity of CO 2 R and HER. This work offers new insight into the degradation mechanisms of MEAs, with implications for the design of more durable CO 2 R systems.

Lee, Sol A [California Institute of Technology (Ca↗
DOE OSTI2017

Disconnecting structure and dynamics in glassy thin films

Nanometrically thin glassy films depart strikingly from the behavior of their bulk counterparts. We investigate whether the dynamical differences between a bulk and thin film polymeric glass former can be understood by differences in local microscopic structure. Machine learning methods have shown that local structure can serve as the foundation for successful, predictive models of particle rearrangement dynamics in bulk systems. By contrast, in thin glassy films, we find that particles at the center of the film and those near the surface are structurally indistinguishable despite exhibiting very different dynamics. Next, we show that structure-independent processes, already present in bulk systems and demonstrably different from simple facilitated dynamics, are crucial for understanding glassy dynamics in thin films. Our analysis suggests a picture of glassy dynamics in which two dynamical processes coexist, with relative strengths that depend on the distance from an interface. Here, one of these processes depends on local structure and is unchanged throughout most of the film, while the other is purely Arrhenius, does not depend on local structure, and is strongly enhanced near the free surface of a film.

36 MATERIALS SCIENCE↗
DOE OSTI2024

Simulating hindered grain boundary diffusion using the smoothed boundary method

Abstract Grain boundaries can greatly affect the transport properties of polycrystalline materials, particularly when the grain size approaches the nanoscale. While grain boundaries often enhance diffusion by providing a fast pathway for chemical transport, some material systems, such as those of solid oxide fuel cells and battery cathode particles, exhibit the opposite behavior, where grain boundaries act to hinder diffusion. To facilitate the study of systems with hindered grain boundary diffusion, we propose a model that utilizes the smoothed boundary method to simulate the dynamic concentration evolution in polycrystalline systems. The model employs domain parameters with diffuse interfaces to describe the grains, thereby enabling solutions with explicit consideration of their complex geometries. The intrinsic error arising from the diffuse interface approach employed in our proposed model is explored by comparing the results against a sharp interface model for a variety of parameter sets. Finally, two case studies are considered to demonstrate potential applications of the model. First, a nanocrystalline yttria-stabilized zirconia solid oxide fuel cell system is investigated, and the effective diffusivities are extracted from the simulation results and are compared to the values obtained through mean-field approximations. Second, the concentration evolution during lithiation of a polycrystalline battery cathode particle is simulated to demonstrate the method’s capability.

Materials Science↗
DOE OSTI2025

Quantifying the impact of the Si/O interface in CCSN explosions using the Force Explosion Condition

ABSTRACT The explosion mechanism of a core-collapse supernova (SN) is a complex interplay between neutrino heating and cooling (including the effects of neutrino-driven convection), the gravitational potential, and the ram pressure of the infalling material. To analyse the post-bounce phase of an SN, one can use the generalized force explosion condition (FEC+), which succinctly formalizes the interplay among these four phenomena in an analytical condition, consistent with realistic simulations. In this paper, we use the FEC+ to study the post-bounce phase of 341 spherically symmetric simulations, where convection is included through a time-dependent mixing-length approach. We find that the accretion of the Si/O interface through the expanding shock can significantly change the outcome of the SN by driving the FEC+ above the explosion threshold. We systematically explore this by (i) artificially smoothing the pre-SN density profile, and (ii) artificially varying the mixing length. In both cases, we find that large-enough density contrasts at the Si/O interface lead to successful shock revival only if the FEC+ is already close to the explosion threshold. Furthermore, we find that the accretion of the Si/O interface has a substantial effect on the critical condition for SN explosions, contributing between 5 and 15 per cent, depending on how pronounced the density contrast at the interface is. Earlier studies showed that convection affects the critical condition by 25–30 per cent, which demonstrates that the accretion of the Si/O interface through the shock can play a nearly comparable role in influencing shock dynamics.

Boccioli, Luca (ORCID:000000024819310X)↗
DOE OSTI2024

Unraveling Morphology and Chemistry Dynamics in Fluoroethylene Carbonate Generated Silicon Anode Solid Electrolyte Interphase Across Delithiated and Lithiated States: Relative Cycling Stability Enabled by an Elastomeric Polymer Matrix

The silicon solid electrolyte interphase (SEI) faces cyclical cracking and reconstruction due to the ∼350% volume expansion. Understanding the SEI dynamic morphology and chemistry evolution from delithiated to lithiated states is thereby paramount to engineering a stable Si anode. Fluoroethylene carbonate (FEC) is a preferred additive with widely demonstrated enhancement of the Si cycling. Thus, insights into the dynamics of the FEC-SEI may provide hints toward engineering the Si interface. Herein, complementary ATR-FTIR, AFM, tip IR, and XPS probing reveal the presence of an elastomeric polycarbonate-like matrix in the FEC-generated SEI which is absent from the FEC-free SEI. Adding FEC to the baseline 1 M LiPF 6 in EC:EMC (1:1) electrolyte promotes formation of a thinner and more conformal SEI, and subdues morphology and chemistry changes between consecutive half-cycles. From AFM, morphological stabilization of the FEC-SEI occurs earlier. Furthermore, conventional SEI biproducts such as Li 2 CO 3 and LiEDC appear in reduced quantities in the FEC-SEI implying a reduced quantity of Li-consuming species. The thin polymeric FEC-SEI enables deeper (de)lithiation of silicon. In conclusion, the enhanced mechanical compliance, chemical invariance, and reduced Li inventory consumption of the FEC-SEI are logically the key features underlying the Si cycling enhancement by FEC.

25 ENERGY STORAGE↗
DOE OSTI2026

The scientific case for concurrent neutron and X-ray scattering and spectroscopy

The interrogation of materials with X-rays or neutrons to determine structure, energetics, and dynamics is fundamental to advancing physical and chemical materials science and enabling innovative material technologies. A persistent challenge in materials development is that progress depends on understanding structure and dynamics across multiple length and time scales in increasingly complex, multicomponent systems featuring interfaces, heterogeneity, and hierarchical organization. Despite rapidly growing demands on materials characterization, current experimental approaches are almost exclusively based on isolated X-ray or neutron scattering and spectroscopy, reflecting a paradigm largely unchanged for decades. To assess the scientific need for a new experimental paradigm, a 3-day workshop sponsored by the U.S. National Science Foundation (NSF) was held at the SpringHill Suites, San Jose, California, from June 2 to 4, 2022. The workshop brought together 70 national and international experts who critically evaluated opportunities enabled by concurrent neutron and X-ray (NeX) scattering, spectroscopy, and imaging experiments. The participants reached a clear consensus that establishing NeX capabilities is crucial for advancing the science of complex materials in the United States. This report illustrates the scientific drivers for NeX experiments through representative examples spanning biomaterials, energy materials, soft matter, nanomaterials, quantum materials, geoscience, and applied materials research. The complementarity of neutrons and X-rays is essential for robust model development and refinement, particularly in multiphase and multicomponent systems. While joint refinement of data from separate experiments is valuable, concurrent measurements uniquely eliminate uncertainties arising from sample evolution, environmental drift, and irreproducibility associated with experiments performed at different locations and times. Realizing NeX capabilities will require the development of new instrumentation, data analysis frameworks, and robust sample environments compatible with both neutron and X-ray probes. Addressing these challenges will enable unambiguous interpretation of complex materials behavior and open new frontiers in materials research.

X-ray↗
DOE OSTI2016

ROMULIS 1.01.00

The Reduced Order Modeling Unlimited Localized Interface Simulator (ROMULIS) is a set of toolbox scripts in MATLAB designed to perform nonlinear transient integration on a system of reduced order structural models that interact with each other at localized interfaces. ROMULIS is meant to provide a user-friendly interface for applying the latest developments in numerical techniques and modeling in structural dynamics analysis while also giving the freedom to implement new technologies from forthcoming research. This report documents how to use and interpret the toolbox scripts. The theory behind the code is given, followed by a manual for interacting with the scripts to perform simulations. Lastly, a high-level introduction that explains how the scripts interact with each other is given for aspiring developers.

97 MATHEMATICS AND COMPUTING↗
NASA NTRS1974

Simulation verification techniques study. Subsystem simulation validation techniques

Techniques for validation of software modules which simulate spacecraft onboard systems are discussed. An overview of the simulation software hierarchy for a shuttle mission simulator is provided. A set of guidelines for the identification of subsystem/module performance parameters and critical performance parameters are presented. Various sources of reference data to serve as standards of performance for simulation validation are identified. Environment, crew station, vehicle configuration, and vehicle dynamics simulation software are briefly discussed from the point of view of their interfaces with subsystem simulation modules. A detailed presentation of results in the area of vehicle subsystems simulation modules is included. A list of references, conclusions and recommendations are also given.

Duncan, L. M.↗
NASA NTRS1978

Model verification of large structural systems

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

Lee, L. T.↗
NASA NTRS1986

Data reduction, management, and analysis software for CID

In an overview of the Data Reduction System, three major steps are examined. First, the raw data tapes were selected from the onboard recorders. These tapes should provide the best quality data for the data reduction software system. These tapes contained 352 channels of data, plus the monitor channels recorded in 8 bit Pulsed Coded Modulation (PCM) words. The next step consists of transcribing the PCM tapes from 8 bit serial digital data to 8 bit parallel digital data. This puts the data in the correct format for processing. The transcription process was accomplished here at LaRC in the Central Data Transportation Facility (CDTF). The last step in this 3 step process is to process the data through the reduction system developed for the Impact Dynamic Research Facility in the early part of 1980. Processing system criteria, system interface routines, and engineering units program that reads digitized data from tapes, and file management programs are discussed.

Davis, C. W.↗
NASA NTRS1990

Interannual and decade fluctuations in the earth's rotation

The main findings of a study of earth rotation changes on the longer interannual and decade range of time scales are summarized. The earth rotation data provide important constraints on models of the internal structure and dynamics of the core and lower mantle. Torques at the core-mantle interface are due to time varying fluid motions in the core. A torque of about 0.2 Hadley units is found in the axial component during the 1980 period.

Dickey, Jean O.↗
NASA NTRS1993

On the combustion of a laminar spray

A spray combustor, with flow velocities in the laminar range, exhibits a unique operating mode where large amplitude, self-induced oscillations of the flame shape occur. The phenomenon, not previously encountered, only occurs when fuel is supplied in the form of fine liquid droplets and does not occur when fuel is supplied in gaseous form. Several flow mechanisms are coupled in such a fashion as to trigger and maintain the oscillatory motion of the flame. These mechanisms include heat transfer and evaporation processes, dynamics of two-phase flows, and effects of gravity (buoyancy forces). An interface volume, lying above the fuel nozzle and below the flame was found to be the most susceptible to gravity effects and postulated to be responsible for inducing the oscillatory motion. Heptane fuel was used in the majority of the tests. Tests performed with iso-octane also showed similar results.

Levy, Yeshayahou↗
NASA NTRS1996

Dynamical Modeling of Surface Tension

In a recent review it is said that free-surface flows 'represent some of the difficult remaining challenges in computational fluid dynamics'. There has been progress with the development of new approaches to treating interfaces, such as the level-set method and the improvement of older methods such as the VOF method. A common theme of many of the new developments has been the regularization of discontinuities at the interface. One example of this approach is the continuum surface force (CSF) formulation for surface tension, which replaces the surface stress given by Laplace's equation by an equivalent volume force. Here, we describe how CSF formulation might be made more useful. Specifically, we consider a derivation of the CSF equations from a minimization of surface energy as outlined by Jacqmin (1996). This reformulation suggests that if one eliminates the computation of curvature in terms of a unit normal vector, parasitic currents may be eliminated. For this reformulation to work, it is necessary that transition region thickness be controlled. Various means for this, in addition to the one discussed by Jacqmin (1996), are discussed.

Brackbill, Jeremiah U.↗
NASA NTRS1995

On the Oscillation of Combustion of a Laminar Spray

A spray combustor, with flow velocities in the laminar range, exhibits a unique operating mode where large amplitude, self-induced oscillations of the flame shape occur. The phenomenon, not previously encountered, only occurs when fuel is supplied in the form of fine liquid droplets and does not occur when fuel is supplied in gaseous form. Several flow mechanisms are coupled in such a fashion as to trigger and maintain the oscillatory motion of the flame. These mechanisms include heat transfer and evaporation processes, dynamics of two-phase flows, and effects of gravity (buoyancy forces). An interface volume, lying between the fuel nozzle and the flame was found to be the most susceptible to gravity effects, and postulated to be responsible for inducing the oscillatory motion. Heptane fuel was used in the majority of the tests.

Levy, Yeshayahou↗