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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 739 records · Page 41
All sourcesNASA NTRSDOE OSTI
DOE OSTI2024

In Vitro Antimicrobial Activity of Volatile Compounds from the Lichen Pseudevernia furfuracea (L.) Zopf. Against Multidrug-Resistant Bacteria and Fish Pathogens

Lichens are symbiotic organisms with unique secondary metabolism. Various metabolites from lichens have shown antimicrobial activity. Nevertheless, very few studies have investigated the antimicrobial potential of the volatile compounds they produce. This study investigates the chemical composition and antimicrobial properties of volatile compounds from Pseudevernia furfuracea collected in two regions of Morocco. Hydrodistillation was used to obtain volatile compounds from samples collected in the High Atlas and Middle Atlas. Gas chromatography–mass spectrometry (GC-MS) analysis identified phenolic cyclic compounds as the primary constituents, with atraric acid and chloroatranol being the most abundant. Additionally, eight compounds were detected in lichens for the first time. The antimicrobial activity of these compounds was assessed using disc diffusion and broth microdilution methods. Both samples demonstrated significant antimicrobial effects against multidrug-resistant human bacteria, reference microorganisms, fish pathogens, and Candida albicans, with minimum inhibitory concentrations (MICs) ranging from 1000 µg/mL to 31.25 µg/mL. This study provides the first report on the volatile compounds from Pseudevernia furfuracea and their antimicrobial effects, particularly against fish pathogens, suggesting their potential as novel antimicrobial agents for human and veterinary use. Further research is warranted to explore these findings in more detail.

Essadki, Yasser (ORCID:0009000648460075)↗
DOE OSTI2022

Frequency-domain vs time-domain SP{sub N} equations to simulate neutron noise

Inside the reactor core mechanical vibrations of fuel assemblies can produce high fluctuations around a steady-state configuration, known as neutron noise. This effect can cause the triggering of power reduction measures. Classically, diffusion theory has been used to simulate this behavior. However, this equation has some limitations if the materials of the reactor have strong variations. In this work, we use the diffusive time-dependent simplified spherical harmonics equations that improve the previous results without the necessity of using high computational requirements. In particular, two types of analyses with these equations (SP{sub 3}) are made: a frequency-domain and a time-domain. A numerical neutron noise benchmark tests the methodology and compare both formulations. First, numerical results show a good agreement between the amplitudes and phases of the SP3 equations computed with the frequency-domain and time-domain. Therefore, as the frequency-domain computation only requires to solve a linear system, it is a recommendable option for neutron noise computations. Second, one can conclude that for this type of nuclear systems, where the assemblies are not homogenized, the SP{sub 3} approximation results improve considerably the accuracy of the diffusion theory.

22 GENERAL STUDIES OF NUCLEAR REACTORS↗
DOE OSTI2022

Evaluation of Copper Catalytic Effects in Cable Insulation Polymers

This paper summarizes work performed to evaluate a phenomenon that occurs in electrical cable insulation polymers subjected to accelerated aging while in contact with copper metal. This effect, commonly known as the copper catalytic effect, is a result of chemical reactions that occur when copper ions diffuse into insulation polymers. This diffusion process is observed in various types of polymeric materials exposed to elevated temperatures and happens at the interface between the insulation and metallic components (e.g., conductor, shielding, etc.) in a cable. This polymer-metal interaction has only been observed in cables constructed with copper components (i.e., no interactions observed in cables with aluminum or other metal conductor/shielding) and results in a significant catalytic effect that increases the oxidation rate (e.g., aging) of the material. Under this research, the copper catalytic effects observed in cross-linked polyethylene, cross-linked polyolefin and ethylene propylene rubber insulated cables subjected to thermal accelerated aging were evaluated. These evaluations involved applying infrared spectroscopy, microscopy, and energy dispersive X-ray spectroscopy cross-sectional depth profiling to obtain an in-depth understanding of the aging characteristics of the materials under accelerated conditions. Based on the results of these assessments, the copper catalytic effect can have a significant impact on the mechanical, thermal, chemical, and electrical properties of cable insulation polymers. Here, the results acquired from this research provided the information needed to characterize the copper catalytic effects observed in these polymers, analyze how this phenomenon affected the polymer degradation process, and compare and understand the differences in the properties of the materials.

42 ENGINEERING↗
DOE OSTI2026

Elucidating Lithium Transport Mechanisms in Disordered LiF from Machine-Learning Molecular Dynamics Simulations

Lithium fluoride (LiF) is a ubiquitous component of solid- and cathode–electrolyte interphases, yet its functional role remains unclear under the structural and chemical heterogeneity typical of cycling batteries. Here, we systematically quantify how structural disorder, off-stoichiometry, and strain govern Li-ion transport in LiF. Using a machine-learning potential to enable extensive molecular-dynamics sampling, we compare crystalline and amorphous LiF, Li 0.95 F, and LiF 0.95 , and evaluate the impact of small homogeneous deformations. Defect-free crystalline LiF is effectively ion-blocking at 300−500 K, whereas amorphization generates free-volume–assisted percolation pathways that facilitates Li-ion diffusion. At elevated temperatures, thermodynamically driven crystallization disrupts these pathways, leading to non-Arrhenius behavior. In crystalline phases, Li deficiency activates vacancy-mediated diffusion, while in amorphous LiF, transport is governed primarily by network connectivity. Strain is found to have only a marginal effect on Li mobility in both crystalline and amorphous structures.

Batteries↗
DOE OSTI2025

Multireference diffusion Monte Carlo reaches 2D materials

Abstract Quantum confinement in 2D materials strongly enhances electronic correlation effects. Therefore, predicting the properties of these unique materials, with both a high level of accuracy and computational efficiency, without relying on adjustable parameters or functionals, remains an outstanding theoretical challenge. The majority of theoretical studies are based on the approximations of density functional theory (DFT). The reliability of DFT predictions are heavily dependent on the choice of an approximated exchange-correlation functional. Here, we estimate the magnitude of impact of correlation on the total energy for the quintessential 2D material, graphene, by performing and comparing state-of-the-art selected CI and quantum Monte Carlo extrapolated calculations for a single unit cell at the$$\Gamma$$point. We demonstrate that Self-Healing Diffusion Monte Carlo (SHDMC) obtains a very compact, but high-quality wavefunction for this system that lacks the strong basis set dependence displayed by state of the art quantum chemistry methods. The SHDMC wavefunction is of higher quality compared to that obtained from sCI, in the same orbital basis, while being$$\sim$$ 1000 times smaller in terms of determinant count compared to sCI. We also demonstrate that extrapolating SHDMC results to the infinite determinant limit compares extremely well with complete basis set extrapolated sCI. Our work paves the way for future validation of SHDMC applied to challenging 2D materials.

Science & Technology - Other Topics↗
DOE OSTI2023

Diffuse auroral precipitation driven by lower-band chorus second harmonics

Diffuse aurora at the Earth’s high latitude regions is mainly caused by the low-energy (0.1–30 keV) electron precipitation which carries the major energy flux into the nightside upper atmosphere. Previous studies have demonstrated that combined scattering by the upper- and lower- band chorus waves acts as the dominant cause of diffuse auroral precipitation, but that is not necessarily the case as these two types of waves do not always occur simultaneously, with the lower-band more often. Here we report that the lower-band chorus satisfying the preferred condition can generate their second harmonics so as to trigger the diffuse auroral electron precipitation. We find that the lower-band chorus alone can only cause the precipitation of electrons greater than 4 keV, while the self-consistently generated second harmonic is weak but still able to result in the electron precipitation below 4 keV. The combined effect of those modes results in the observed pancake electron distributions and the diffuse aurora. Our results clearly demonstrate an alternative but universal mechanism of chorus-driven diffuse aurora in the Earth, which may also apply to the auroral formation in other planetary magnetospheres.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2023

Self-consistent hopping theory of activated relaxation and diffusion of dilute penetrants in dense crosslinked polymer networks

We generalize a microscopic statistical mechanical theory of the activated dynamics of dilute spherical penetrants in glass-forming liquids to study the influence of crosslinking in polymer networks on the penetrant relaxation time and diffusivity over a wide range of temperature and crosslink fraction (f n ). Our calculations are relevant to recent experimental studies of a nm-sized molecule diffusing in poly-(n-butyl methacrylate) networks. The theory predicts the penetrant relaxation time increases exponentially with the glass transition temperature, T g (f n ), which grows roughly linearly with the square root of fn due to the coupling of local hopping to longer-range collective elasticity. Moreover, T g is also found to be proportional to a geometric confinement parameter defined as the ratio of the penetrant diameter to the mean network mesh size. The decoupling ratio of the penetrant and Kuhn segment alpha times displays a complex non-monotonic dependence on f n and temperature that is well collapsed based on the variable T g (f n )/T. A model for the penetrant diffusion constant that combines activated relaxation and entropic mesh confinement is proposed, which results in a significantly stronger suppression of mass transport with degree of effective supercooling than predicted for the penetrant alpha time. Furthermore, this behavior corresponds to a new network-based type of “decoupling” of diffusion and relaxation. In contrast to the diffusion of larger nanoparticles in high temperature rubbery networks, our analysis in the supercooled regime suggests that for the penetrants studied the mesh confinement effects are of secondary importance relative to the consequences of crosslink-induced slowing down of activated hopping of glassy physics origin.

Chemistry↗
DOE OSTI2022

Finite flame thickness effects on Kolmogorov-Petrovsky-Piskunov turbulent burning velocities

KPP (Kolmogorov-Petrovsky-Piskunov) solutions of the reaction-diffusion equation have application in various physical phenomena occurring in biology, ecology, and reacting flows. In particular, these solutions are commonly used in turbulent combustion to scale turbulent burning velocities. Subject to certain conditions on reaction rate profile through the flame brush and turbulent diffusivity, this theory relates the turbulent burning velocity to the derivative of the reaction rate ($\tilde{ω}$) at the leading edge of the flame brush ($d\tilde{ω}$/$d\tilde{c}$ | $\tilde{c} =$0 ). Such waves are often referred to as “pulled fronts.” However, turbulent flames never actually satisfy the KPP conditions for a pulled front, as the turbulent flame brush, parametrized here by the thickness δ t , consists of an ensemble of laminar flamelets of thickness δ, where ε=δ/δ t $\ll$ 1 is very small, but nonzero, and $d\tilde{ω}$ /$d\tilde{c}$ tends to zero at the brush leading edge for high activation energy, combustion-type kinetics. Here, this paper analyzes these effects on KPP wave solutions, parametrized by ε=δ/δ t and Zeldovich number Ze focusing on whether turbulent flames retain their pulled front character and what the correction to the KPP wave speed is. Variational solutions of the reaction-diffusion equation show that the solution can be expanded in powers of 1/|ln⁡ε|. Both numerical and asymptotic results are presented, showing that the wave still exhibits pulled front solutions but with significant corrections to the KPP result. The leading order correction is of the form |ln⁡ε| –2 and independent of Ze. Higher order corrections are function of both ε and Ze. However, the dominant factor influencing the wave speed correction is due to the finite ε, with Ze exhibiting a weaker effect.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2020

Graphite Lithiation under Fast Charging Conditions: Atomistic Modeling Insights

The charging of lithium ion batteries in a fast and safe manner is critical for promoting the mass adoption of electric vehicles. Li intercalation in graphite electrodes is known to be one of the bottlenecks during the fast charging process. The mechanism of Li diffusion in highly polarized graphite anode at high current rates remains, however, not well understood. In this work, Density Functional Theory (DFT) calculations are used to gain insights into the Li diffusion process in graphite when it is far from equilibrium under fast charging conditions. The effect of uncompensated charges on Li mobility is determined in the highly polarized regions of the anode close to the interfaces. The extra charge was found to increase the interlayer spacing in the diffusion layer and adjacent channels, increasing the diffusivity and promoting the formation of Li clusters. A concerted diffusion mechanism at the edge of high-concentration Li domains is proposed to enhance the diffusion of Li.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2023

Improved analytic modeling of the linear Rayleigh–Taylor instability with plasma transport

The Rayleigh–Taylor (R–T) instability with transport effects has long been studied analytically in the neutral fluid regime. How this picture may differ in plasmas has been given less consideration, however. Leveraging previous numerical simulations with plasma viscosity and diffusion of R–T at a binary plasma interface, we show how plasma transport and kinetic effects alter the linear R–T dispersion relation. Our insight informs a much improved analytical dispersion relation, which better matches the simulation data than previously established models. Additionally, we demonstrate the importance of employing asymptotically correct viscosity coefficients in fluid codes for accurately capturing plasma R–T growth.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2021

Investigation of species-mass diffusion in binary-species boundary layers at high pressure using direct numerical simulations

Here, direct numerical simulations of single-species and binary-species temporal boundary layers at high pressure are performed with special attention to species-mass diffusion. The working fluids are nitrogen or a mixture of nitrogen and methane. Mean profiles and turbulent fluctuations of mass fraction show that their qualitative characteristics are different from those of streamwise velocity and temperature, due to the different boundary conditions. In a wall-parallel plane near the wall, the streamwise velocity and temperature have streaky patterns and the fields are similar. However, the mass fraction field at the same location is different from the streamwise velocity and temperature fields indicating that species-mass diffusion is not similar to the momentum and thermal diffusion. In contrast, at the centre and near the edge of the boundary layer, the mass fraction and temperature fields have almost the same pattern, indicating that the similarity between thermal and species-mass diffusion holds away from the wall. The lack of similarity near the wall is traced to the Soret effect that induces a temperature-gradient-dependent species-mass flux. As a result, a new phenomenon has been identified for a non-isothermal binary-species system – uphill diffusion, which in its classical isothermal definition can only occur for three or more species. A quadrant analysis for the turbulent mass flux reveals that near the wall the Soret effect enhances the negative contributions of the quadrants. Due to the enhancement of the negative contributions, small species-concentration fluid tends to be trapped near the wall.

42 ENGINEERING↗
DOE OSTI2020

Influences of Hydrogen Bonding-Based Stabilization of Bolaamphiphile Layers on Molecular Diffusion within Organic Nanotubes Having Inner Carboxyl Groups

This paper reports molecular diffusion behavior in two bolaamphiphile-based organic nanotubes having inner carboxyl groups with different inner dimeters (10 and 20 nm) and wall structures, COOH-ONT 10nm and COOH-ONT 20nm , using imaging fluorescence correlation spectroscopy (imaging FCS). Here, the results were compared to those previously obtained in a similar nanotube with inner amine groups (NH 2 -ONT 10nm ). COOH-ONT 10nm , as with NH 2 -ONT 10nm , were formed from a rolled bolaamphiphile layer incorporating triglycine moieties, whereas COOH-ONT 20nm consisted of four stacks of triglycine-free bolaamphiphile layers. Imaging FCS measurements were carried out for anionic sulforhodamine B (SRB), zwitterionic/cationic rhodamine B (RB) and cationic rhodamine-123 (R123) diffusing within ONTs (1–9 µm long) at different pH (3.4–8.4) and ionic strengths (1.6–500 mM). Diffusion coefficients (D) of these dyes in the ONTs were very small (0.01–0.1 µm 2 /s), reflecting the significant contributions of molecule-nanotube interactions to diffusion. The D of SRB was larger at higher pH and ionic strength, indicating the essential role of electrostatic repulsion that was enhanced by the deprotonation of the inner carboxyl groups. Importantly, the D of SRB was virtually independent of nanotube inner diameter and wall structure, indicating the diffusion of the hydrophilic molecule was controlled by short timescale adsorption/desorption processes onto the inner surface. In contrast, pH effects on D were less clear for relatively hydrophobic R123 and RB, suggesting the significant contributions of non-Coulombic interactions. Interestingly, the diffusion of these molecules in COOH-ONT 20nm was slower than in COOH-ONT 10nm . Slower diffusion in COOH-ONT20nm was attributable to relatively efficient partitioning of the hydrophobic dyes into the bolaamphiphile layers, which was reduced in COOH-ONT 10nm due to the stabilization of its layer by polyglycine-II-type hydrogen bonding networks. These results show that, by tuning the bolaamphiphile structures and their intermolecular interactions, unique environments can be created within the nanospaces for enhanced molecular separations and reactions.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2020

Enabling fast charging of lithium-ion batteries through secondary-/dual- pore network: Part II - numerical model

To increase the market share of electric vehicles, it is desirable to reduce the battery charge times, which are significantly limited by poor electrolyte transport. A high rate charging is achievable by using expensive and low energy density cells with thin electrodes. For higher energy density cells, new electrolytes with improved conductivity and diffusivity and/or electrodes with advanced architecture are required to boost the electrolyte transport, leading to a more uniform utilization of active materials. In our previous work, an analytical model was developed to investigate the effect of secondary pore network (SPN) on electrolyte transport and the configuration of SPN was optimized by enforcing equal characteristic diffusion times in through-plane and in-plane directions. Here, to evaluate the effect of SPN on the fast-charging capability of lithium-ion batteries, a 2D physics-based electrochemical model is developed with SPN in either one or both electrodes. Additionally, the effect of SPN on cell energy density and lithium plating is investigated for cells with different loadings and electrode porosities. Combining SPN with elevated charging temperatures, the model predicts that the volumetric discharge energy density of a 3 mA h/cm2 cell can reach 270 Wh/L after a 6C constant-current charging.

25 ENERGY STORAGE↗
DOE OSTI2021

Modeling discontinuous dynamic recrystallization containing second phase particles in magnesium alloys utilizing phase field method

Pre-existing second phase particles can induce particle stimulated nucleation (PSN) and pinning effect on grain boundaries during DRX process of magnesium alloys. The interaction among pinning effect, PSN mechanism and strain-induced grain boundary migration (SIBM) nucleation mechanism imposes challenge in quantitative study of microstructure evolution. A phase field model that describes discontinuous dynamic recrystallization process considering second phase particles (PF-DDRX-SP) which mainly distribute along grain boundaries is developed. The second phase order parameter with diffusion interface is introduced to the free energy function. With considering the pinning effect of second phase particles on grain boundaries, the grain boundary energy couples the interaction between second phase and grains. The effect of second phase on dislocation density evolution is considered in the model, and the PSN and SIBM mechanism are both executed by limiting the nucleation position to the grain boundary and the second phase interface. For the validation, the initial topology consistent with initial microstructure is applied to the simulation of DRX kinetics and flow behavior of AZ80 magnesium alloy, and great reliability and accuracy of developed model is indicated. Furthermore, through the model, the microstructure evolution with different particle size and with different volume fraction of round particle during DRX process were simulated. Finally, the results show that particles with higher dispersion reduce the number of DRX nuclei, which indicate that second phase particles suppress the nucleation at grain boundaries because of the pinning effect. More importantly, the proposed model could also quantitatively predict the relationships between the parameters of second phase particles and DRX behaviors, and enable to optimize the initial second phase structure in a uniform grain structure during thermomechanical process.

36 MATERIALS SCIENCE↗
DOE OSTI2025

Mixing-Controlled Combustion of Ethanol Enabled by Prechamber Ignition (PC-MCC): A Preliminary Experimental Demonstration

This experimental study presents preliminary investigations of prechamber-enabled mixing-controlled combustion (PC-MCC) at −2 bar brake mean effective pressure (BMEP) and 2200 rpm with fuel-grade ethanol (E98). Experimental results are conducted on a prechamber retrofitted single-cylinder Caterpillar C9.3B test engine. First, a series of prechamber-only experiments were conducted with a motored engine to evaluate the salient combustion trends in response to relevant prechamber operating parameters. Under firing conditions, the prechamber operating strategy was assessed with respect to the impact on ignition assistance of direct-injected E98 and overall engine performance. The preliminary results indicate the jet-induced ignition process is robust and prompts diffusion combustion of E98 at diesel-like boundary conditions. Here, the effect of external exhaust gas recirculation (EGR) on the residual tolerance of the prechamber combustion process was also investigated and showed stable combustion in both the main chamber and prechamber up to 30% EGR. Experiments were also conducted with the stock diesel engine for baseline comparison. At matched combustion phasing, mixing-controlled combustion of ethanol enabled by prechamber ignition was able to achieve heightened gross thermal efficiency while simultaneously reducing NOx and practically eliminating smoke emissions relative to diesel combustion. In addition, the covariance of load and standard deviation of combustion phasing was diesel-like and less than 2% and 1 CAD, respectively.

PC-MCC↗
DOE OSTI2024

Intrinsic rotation modulation by diffusive neutral particles in tokamaks

Abstract The modulated transport model, a model kinetic ion transport equation for the pedestal and scrape-off layer (SOL), is generalized to self-consistently include effects of a single neutral particle species. The neutrals contribute additional transport terms, modifying the v ∥ -dependent orbit-averaged ion diffusivities of the original work and the resulting predicted intrinsic rotation of the ions. After making simplifying assumptions of the neutral transport, in particular taking the continuous transport limit via a short charge-exchange step expansion, we derive relatively simple analytic expressions that capture the diffusive neutral physics. Within the scope of the model’s validity, the neutral-driven intrinsic rotation can compete with the turbulence-driven intrinsic rotation. However, for physically motivated parameters, the neutral-driven intrinsic rotation appears negligible, either on a term-by-term basis or due to a strong cancellation between the neutral-driven momentum diffusion and pinch terms. It appears that a treatment containing finite charge-exchange steps is necessary to capture neutral transport of strong flow momentum into the confined region from the SOL.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2020

Connecting Hindered Transport in Porous Media across Length Scales: From Single-Pore to Macroscopic

Hindered mass transport is widely observed in various porous media, including filtration membranes and porous rocks. However, there is no universal model capable of predicting transport in porous media due to the heterogeneity of porous structures and the complexity of the underlying microscopic mechanisms, including electrostatic and hydrodynamic effects. Here, we used a highly ordered porous medium (i.e. a silica inverse opal film) as a model system to directly explore the effects of geometric parameters (i.e. pore size, pore throat size and tracer particle size) and microscopic interaction parameters (e.g. controlled by ionic strength) on nanoparticle transport in porous environments using three-dimensional single-particle tracking. We found a linear scaling relation between the macroscopic diffusion coefficient and microscopic diffusion behaviors and a combination of parameters associated with microscopic features and phenomena, including both geometric effects and particle-level interactions. The proportionality coefficient relating micro and macro behaviors was complex and related to the connectivity of the matrix and pore-size variation, which could lead to tortuous diffusion pathways, hindering macroscopic transport. Furthermore, these findings provide important insights into nanoparticles and macromolecules transport in various porous media.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2020

Machine Learning-Based Upscaling of Finite-Size Molecular Dynamics Diffusion Simulations for Binary Fluids

Molecular diffusion coefficients calculated using molecular dynamics (MD) simulations suffer from finite-size (i.e., finite box size and finite particle number) effects. Results from finite-sized MD simulations can be upscaled to infinite simulation size by applying a correction factor. For self-diffusion of single-component fluids, this correction has been well-studied by many researchers including Yeh and Hummer (YH); for binary fluid mixtures, a modified YH correction was recently proposed for correcting MD-predicted Maxwell–Stephan (MS) diffusion rates. In this study we use both empirical and machine learning methods to identify improvements to the finite-size correction factors for both self-diffusion and MS diffusion of binary Lennard-Jones (LJ) fluid mixtures. Using artificial neural networks (ANNs), the error in the corrected LJ fluid diffusion is reduced by an order of magnitude versus existing YH corrections, and the ANN models perform well for mixtures with large dissimilarities in size and interaction energies where the YH correction proves insufficient.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗