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DOE OSTI2024

Deep learning with plasma plume image sequences for anomaly detection and prediction of growth kinetics during pulsed laser deposition

Abstract Materials synthesis platforms that are designed for autonomous experimentation are capable of collecting multimodal diagnostic data that can be utilized for feedback to optimize material properties. Pulsed laser deposition (PLD) is emerging as a viable autonomous synthesis tool, and so the need arises to develop machine learning (ML) techniques that are capable of extracting information from in situ diagnostics. Here, we demonstrate that intensified-CCD image sequences of the plasma plume generated during PLD can be used for anomaly detection and the prediction of thin film growth kinetics. We develop multi-output (2 + 1)D convolutional neural network regression models that extract deep features from plume dynamics that not only correlate with the measured chamber pressure and incident laser energy, but more importantly, predict parameters of an auto-catalytic film growth model derived from in situ laser reflectivity experiments. Our results demonstrate how ML with in situ plume diagnostics data in PLD can be utilized to maintain deposition conditions in an optimal regime. Further, the predictive capabilities of plume dynamics on the kinetics of film growth or other film properties prior to deposition provides a means for rapid pre-screening of growth conditions for the non-expert, which promises to accelerate materials optimization with PLD.

36 MATERIALS SCIENCE↗

DOE OSTI2023

Genetic algorithm optimization of a chemical kinetic mechanism for propane at engine relevant conditions

Propane has demonstrated significant potential for reductions in greenhouse gas and pollutant emissions in medium- and heavy-duty engine applications, but further improvements require accurate, compact, and scalable chemical kinetic mechanisms to design the next generation of propane fueled engines, particularly at the boosted operating conditions necessary to meet the power density demand of medium- and heavy-duty applications. In this work, six key chemical reactions were identified in a reduced mechanism with 70 species and 352 reactions through a sensitivity analysis performed at conditions typical of thermodynamic trajectories observed in a high compression ratio, long stroke engine operated on propane from throttled to boosted operating conditions. While the original mechanism was validated against rapid compression machine (RCM) data, it was found to overpredict experimental autoignition tendencies in 2-zone, 0-D SI engine simulations performed in Chemkin Pro. Subsequently, a genetic algorithm approach was used to optimize the six reaction rate parameters within established uncertainty bounds by performing RCM simulations and comparing to two independent sets of literature ignition delay times for propane, thus generating two new kinetic mechanisms. The first optimization achieved a mean absolute percent error (MPE) reduction in 2nd stage ignition delay of 61.4% in seven generations, while the second optimization utilized a newer experimental RCM dataset, and achieved MPE reduction of 56.7% in seven generations, and further marginal improvement to 57.8% reduction in 34 generations. Finally, the two mechanisms were then evaluated again in the 2-zone 0-D SI engine model in Chemkin Pro comparing typical mean and knocking cycle trajectories, and it was found that the second optimized mechanism provided better prediction of knock onset at the representative conditions evaluated in this work, particularly for higher load operating conditions.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2025

Dimorphos’s Material Properties and Estimates of Crater Size from the DART Impact

On 2022 September 26, the Double Asteroid Redirection Test (DART) spacecraft intentionally collided with Dimorphos, the moon of the binary asteroid system 65803 Didymos. This collision provided the first full-scale test of a kinetic impactor for planetary defense. Images from DART’s DRACO camera revealed Dimorphos to be an oblate spheroid covered in boulders of varying sizes and shapes. Very little was known about Dimorphos prior to DART’s impact, including its shape, structure, and material properties. Approach observations and those following the DART impact have provided crucial knowledge that narrows the parameter space relevant to modeling the impact into Dimorphos. Here we present the results of a suite of hydrocode simulations of the DART impact on Dimorphos. Despite remaining uncertainties, initial models of DART’s kinetic impact provide important information about the results of DART (e.g., potential crater size and morphology, ejecta mass) and the properties of Dimorphos. Simulations here suggest that Dimorphos has near-surface strength ranging from a few Pascals to tens of kPa, which corresponds to crater sizes of ~40–60 m. Simulated crater sizes provide a crucial comparison metric for the European Space Agency Hera mission when it arrives at the Didymos system. Hera’s measurement of crater size in combination with measurement of Dimorphos’s mass will allow us to assess our simulations and provide the information needed to make the DART impact experiment both the first test of a planetary defense mitigation mission and the first full-scale planetary defense simulation validation exercise.

36 MATERIALS SCIENCE↗

NASA NTRS1991

Effect of ohmic, mass-transfer, and kinetic resistances on linear-sweep voltammetry in a cylindrical-pore electrode

A means is presented to account for the effect of ohmic, mass-transfer, and kinetic resistances on linear-sweep voltammograms by modeling a pore in a porous matrix as a cylindrical-pore electrode, and solving the mass and charge conservation equations in the context of this geometry for the simply redox reaction O + ne(-) yield R where both O and R are soluble species. Both analytical and numerical techniques are used to solve the governing equations. The calculated peak currents and potentials are correlated by empirical formulas to the measurable parameters: sweep rate, concentration of the redox species, diffusion coefficient, conductivity of the electrolyte, and pore dimensions. Using the correlations, a methodology is established for determining if the redox reaction kinetics are irreversible or reversible (Nernstian). If the reaction is irreversible, it is shown how the standard rate constant and the transfer coefficient may be extracted from linear-sweep voltammetry data, or, if the reaction is reversible, how the number of electrons transferred may be deduced.

Weidner, John W.↗

NASA NTRS2005

Progress in Validation of Wind-US for Ramjet/Scramjet Combustion

Validation of the Wind-US flow solver against two sets of experimental data involving high-speed combustion is attempted. First, the well-known Burrows- Kurkov supersonic hydrogen-air combustion test case is simulated, and the sensitively of ignition location and combustion performance to key parameters is explored. Second, a numerical model is developed for simulation of an X-43B candidate, full-scale, JP-7-fueled, internal flowpath operating in ramjet mode. Numerical results using an ethylene-air chemical kinetics model are directly compared against previously existing pressure-distribution data along the entire flowpath, obtained in direct-connect testing conducted at NASA Langley Research Center. Comparison to derived quantities such as burn efficiency and thermal throat location are also made. Reasonable to excellent agreement with experimental data is demonstrated for key parameters in both simulation efforts. Additional Wind-US feature needed to improve simulation efforts are described herein, including maintaining stagnation conditions at inflow boundaries for multi-species flow. An open issue regarding the sensitivity of isolator unstart to key model parameters is briefly discussed.

Engblom, William A.↗

DOE OSTI2025

Multicationic interactions mitigating lattice strain in sodium layered cathodes

Transition-metal (TM) layered oxides have emerged as the primary cathode choice for sodium-ion batteries (SIBs) due to their high energy density and sustainable chemistry using non-critical elements. However, their anisotropic lattice strain and stress accumulation during (de)sodiation lead to severe structural degradation, yet an intrinsic strain-depressant approach remains elusive. Herein, we propose entropy regulation with zero Li/Co usage to mitigate harmful lattice displacements and enhance the electrochemical performance of sodium layered cathodes. Our findings demonstrate that high entropy design effectively inhibits TMO 6 octahedra distortions upon cycling, as evidenced by hard X-ray absorption spectroscopy, greatly reducing near-surface structural deconstruction and interface side reactions. Furthermore, multicationic interactions driven by configurational entropy thermodynamically mitigate the formation of oxygen defects and strengthen ligand-to-metal coordination. The complementarity inherent in charge compensation within complex systems is unveiled and the restrained lattice parameters deviations without interior volume residuals are successfully achieved. As a result, the multicationic cathode exhibits improved cycling stability and Na + diffusion kinetics in both half and full cells. The cathode chemistries outlined here broaden the prospects for lattice engineering to alleviate bulk fatigue and open up the possibility to develop an economically viable layered oxides with long durability.

Wang, Haoji [Central South University, Changsha (C↗

DOE OSTI2025

A map of the rubisco biochemical landscape

Rubisco is the primary CO 2 -fixing enzyme of the biosphere, yet it has slow kinetics. The roles of evolution and chemical mechanism in constraining its biochemical function remain debated. Engineering efforts aimed at adjusting the biochemical parameters of rubisco have largely failed, although recent results indicate that the functional potential of rubisco has a wider scope than previously known. Here we developed a massively parallel assay, using an engineered Escherichia coli in which enzyme activity is coupled to growth, to systematically map the sequence–function landscape of rubisco. Composite assay of more than 99% of single-amino acid mutants versus CO 2 concentration enabled inference of enzyme velocity and apparent CO 2 affinity parameters for thousands of substitutions. This approach identified many highly conserved positions that tolerate mutation and rare mutations that improve CO 2 affinity. These data indicate that non-trivial biochemical changes are readily accessible and that the functional distance between rubiscos from diverse organisms can be traversed, laying the groundwork for further enzyme engineering efforts.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2020

Experimental determination of the thermal, turbulent, and rotational ion motion and magnetic field profiles in imploding plasmas

A tutorial is presented on advances in spectroscopic diagnostic methods developed for measuring key plasma properties in pulsed-power systems such as Z-pinches, magnetized-plasma compression devices, ion and electron diodes, and plasma switches. The parameters measured include the true ion temperature in Z-pinch implosions, which led to a discovery that much of the ion kinetic energy at stagnation is stored in hydrodynamic rather than in thermal motion. This observation contributed a new important insight into the understanding of the ion thermalization at stagnation and stimulated further investigations of turbulence at stagnation, discussed here too. The second part of this tutorial is devoted to the development of measurements for magnetic-field distributions in Z-pinches and in other pulsed-power systems, as well as their use in studying the plasma dynamics, resistivity, and pressure and energy balance. The latter study raises intriguing questions on the implosion process. In particular, in Z-pinches, the current during stagnation was found to largely flow at relatively large radii, outside the stagnation region. The magnetic-field measurements also enable investigations into the compression of a pre-magnetized cylindrical plasma that uncover striking phenomena related to the current flow, where the current was found to redistribute toward the outer regions during the implosion. Observation of the rotation of the magnetized plasma is also discussed. Lastly, experimental and theoretical investigations of a non-diffusive fast penetration of magnetic field into a low-density plasma, including its effect on the plasma dynamics, are described

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗

DOE OSTI2022

Controlled compositional gradients of electroformed gold and silver

Motivated by an interest in high-pressure research, thick (>1 mm) compositionally graded gold/silver (Au/Ag) films were electroformed. Systematic studies were performed to understand the role of processing temperature on the nucleation and growth kinetics and associated microstructure. Furthermore, as the electrolyte composition is continuously changing during the experiment, systematic studies were performed to correlate electrochemical parameters with film morphology and composition. In this work, the results showed that the nucleation pathways and relative deposition rate of Au and Ag are heavily dependent on the processing temperature. A procedure to ramp the temperature while continuously pumping an Au electrolyte into an initial Ag electrolyte to produce the graded film is presented. The obtained film is comprised of a segment of pure Au followed by a complete compositional gradient and ending with a segment of pure Ag across 1.5 mm. The results presented here describe a general framework to fabricate gradients of other materials through electrodeposition.

36 MATERIALS SCIENCE↗

DOE OSTI2023

Modeling laser interactions with aluminum and tantalum targets using a hybrid atomistic-continuum model

A hybrid atomistic-continuum method can model the microstructure evolution of metals subjected to laser irradiation. This method combines classical molecular dynamics (MD) simulations with the two-temperature model (TTM) to account for the laser energy absorption and heat diffusion behavior. Accurate prediction of the temperature evolution in the combined MD-TTM method requires reliable accuracy in electron heat capacity, electron thermal conductivity, and electron–phonon coupling factor across the temperatures generated. This study uses the electronic density of states (DOS) obtained from first-principle calculations. The calculated electron temperature-dependent parameters are used in MD-TTM simulations to study the laser metal interactions in FCC and BCC metals and the phenomenon of laser shock loading and melting. This study uses FCC Al and BCC Ta as model systems to demonstrate this capability. When subjected to short pulsed laser shocks, the dynamic failure behavior predicted using temperature-dependent parameters is compared with the experimentally reported single-crystal and nanocrystalline Al and Ta systems. The MD-TTM simulations also investigate laser ablation and melting behavior of Ta to compare with the ablation threshold reported experimentally. In conclusion, this manuscript demonstrates that integrating the temperature-dependent parameters into MD-TTM simulations leads to the accurate modeling of the laser–metal interaction and allows the prediction of the kinetics of the solid–liquid interface.

36 MATERIALS SCIENCE↗

DOE OSTI2024

Structural and mechanical properties of monolayer amorphous carbon and boron nitride

Amorphous materials exhibit various characteristics that are not featured by crystals and can sometimes be tuned by their degree of disorder (DOD). Here, we report results on the mechanical properties of monolayer amorphous carbon (MAC) and monolayer amorphous boron nitride (maBN) with different DOD. The pertinent structures are obtained by kinetic-Monte-Carlo (kMC) simulations using machine-learning potentials (MLP) with density-functional-theory (DFT)-level accuracy. An intuitive order parameter, namely the areal fraction F x occupied by crystallites within the continuous random network, is proposed to describe the DOD. We find that F x captures the essence of the DOD: Samples with the same F x but different sizes and arrangements of crystallites, obtained using two distinct kMC procedures, have virtually identical radial distributions functions as well as bond-length and bond-angle distributions. Furthermore, by simulating the fracture process with molecular dynamics, we found that the mechanical responses of MAC and maBN before fracture are mainly determined by F x and are insensitive to the sizes and specific arrangements and to some extent the numbers and area distributions of the crystallites. The behavior of cracks in the two materials is analyzed and found to mainly propagate in meandering paths in the CRN region and to be influenced by crystallites in distinct ways that toughen the material. Furthermore, the present results reveal the relation between structure and mechanical properties in amorphous monolayers and may provide a universal toughening strategy for 2D materials.

2-dimensional systems↗

DOE OSTI2024

Theoretical Studies in Very Strongly Correlated Matter

In this Final Technical Report, a summary of research carried out by the PI and his group from 9/1/2006 to 8/31/2023, on developing new approaches to understand very strongly correlated systems is provided. Novel materials where interactions dominate the kinetic energy (due to hopping motion) of electrons, pose a major puzzle in condensed matter systems. These are located in regimes of parameters where traditional theoretical approaches fail, and new concepts and formalisms are called for. In the area of thermal or thermoelectrical transport the PI has found two new formulas for the Seebeck coefficient. These are easier to apply than the general Kubo formulas, and give interesting insights that lead to new directions in the search for better materials for energy harvesting.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗

DOE OSTI2025

A Numerical Model for the Dynamics of Pickup Ions Outside the Heliopause and IBEX “Ribbon” Observation

The leading mechanism for the origin of the Interstellar Boundary Explorer (IBEX) “ribbon” of enhanced energetic neutral atoms (ENAs) from the outer heliosphere is the so-called secondary ENA process. In this mechanism, neutralized ions escape the heliosphere, and after several times of charge exchange collision,s some propagate back toward Earth in directions nearly perpendicular to the local interstellar magnetic field. However, the physical processes governing the distribution of the pickup ions (PUIs) outside the heliopause are still unclear. In this study, we build a new global model of the IBEX ribbon, where a key component is to calculate the dynamics of the PUIs outside the heliopause by solving the gyrophase-averaged focused transport equations on top of the background magnetohydrodynamic-kinetic model for the heliosphere-interstellar medium interaction. We discuss how the properties of the simulated ribbon change with different scattering parameters and show simulation results of the ENA sky maps, ribbon centers, ribbon profiles at several azimuthal slices, the ribbon ENA source region, and the velocity distribution of PUIs in the ENA source region for different scattering frequencies. Our results show that the model can provide reasonable ribbon sky maps comparable to the observed ribbon when the PUI mean free path is on the order of several thousand astronomical units.

79 ASTRONOMY AND ASTROPHYSICS↗

NASA NTRS1973

Prediction of shuttle vehicle damping from component test results

A dissipative energy approach for predicting the damping of four-component space shuttle model by means of modal parameters obtained from tests of the individual components is presented. A relationship between modal damping energy per cycle and peak strain (or kinetic) energy is first determined empirically from test data for each component. Undamped analytical models of each component are also developed, and combined into a system model from which are obtained modal kinetic (or strain) energies for its respective modes. These data are then used with the empirical damping curves to apportion the proper amount of damping energy to each component in a combined system mode, and thereby allow a prediction of damping ratio. Some discrepancies in results are noted to occur because of incomplete modeling of connecting link mechanisms and anomalies in modal responses.

Kana, D. D.↗

NASA NTRS1975

Low gravity synthesis of polymers with controlled molecular configuration

Heterogeneous chemical systems have been studied for the synthesis of isotactic polypropylene in order to establish baseline parameters for the reaction process and to develop sensitive and accurate methods of analysis. These parameters and analytical methods may be used to make a comparison between the polypropylene obtained at one g with that of zero g (gravity). Baseline reaction parameters have been established for the slurry (liquid monomer in heptane/solid catalyst) polymerization of propylene to yield high purity, 98% isotactic polypropylene. Kinetic data for the slurry reaction showed that a sufficient quantity of polymer for complete characterization can be produced in a reaction time of 5 min; this time is compatible with that available on a sounding rocket for a zero-g simulation experiment. The preformed (activated) catalyst was found to be more reproducible in its activity than the in situ formed catalyst.

Heimbuch, A. H.↗

NASA NTRS1975

Hot, cold, and annual reference atmospheres for Edwards Air Force Base, California (1975 version)

Reference atmospheres pertaining to summer (hot), winter (cold), and mean annual conditions for Edwards Air Force Base, California, are presented from surface to 90 km altitude (700 km for the annual model). Computed values of pressure, kinetic temperature, virtual temperature, and density and relative differences percentage departure from the Edwards reference atmospheres, 1975 (ERA-75) of the atmospheric parameters versus altitude are tabulated in 250 m increments. Hydrostatic and gas law equations were used in conjunction with radiosonde and rocketsonde thermodynamic data in determining the vertical structure of these atmospheric models. The thermodynamic parameters were all subjected to a fifth degree least-squares curve-fit procedure, and the resulting coefficients were incorporated into Univac 1108 computer subroutines so that any quantity may be recomputed at any desired altitude using these subroutines.

Johnson, D. L.↗

NASA NTRS1976

On the physical interpretation of the cosmic-ray transport equations

It is pointed out that an earlier paper (Jokipii and Parker, 1967) had discussed in detail the question of the interpretation of the energy-change terms in the general equation for cosmic-ray transport in the solar wind, so that no need exists to reassess the physical interpretation, as urged by Gleeson and Webb (1974). The question concerns the expression for the adiabatic deceleration, which is 'replaced' by an expression for the mean rate of change of momentum of fast particles. It is pointed out that these two expressions represent two essentially different quantities. The adiabatic deceleration refers to the mean rate loss of kinetic energy of an individual particle as a result of the expansion of the gas and magnetic field of the wind. This parameter can in no way depend on the gradient of the fast particle density, as does the mean rate of change of momentum of the fast particles.

Jokipii, J. R.↗

NASA NTRS1992

The compositional structure and the effects of exothermicity in an unpremixed planar jet flame

Results are presented of direct numerical simulations (DNS) of a randomly perturbed compressible, spatially developing planar jet under the influence of a finite rate Arrhenius chemical reaction of the type F + O yields Product + Heat. The objectives of the simulations are to assess the compositional structure of the flame and to determine the influence of reaction exothermicity by means of statistical sampling of the data generated by DNS. It is shown that even with this idealized kinetics model, the simulated results exhibit features in accordance with experimental data. These results indicate that the Damkoehler number is an important parameter in determining the statistical composition of the reacting field, and that the results are insensitive to the mechanism by which this parameter is varied. It is demonstrated that as the intensity of mixing is increased and the effect of finite rate chemistry is more pronounced, the magnitudes of the ensemble mean and rms of the product mass fraction decrease, and those of the reactants mass fraction increase. Also, at higher mixing rates the joint probability density functions of the reactants' mass fractions shift towards higher values within the composition domain indicating a lower reactedness. These trends are consistent with those observed experimentally and are very useful in portraying the statistical structure of non-equilibrium diffusion flames. The DNS generated data are also utilized to examine the applicability of the 'laminar diffusion flamelet model' in predicting the rate of the reactant conversion with finite rate chemistry. This examination indicates that the bounds of the product formation scale reasonably well with those obtained by the flamelet model. However, in the range of the relatively low values of the Damkoehler numbers considered, the scatter of the results is substantially more than that to be completely determined by the closure.

Steinberger, C. J.↗