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DOE OSTI2024

Impact of various DIII-D diagnostics on the accuracy of neural network surrogates for kinetic EFIT reconstructions

Abstract Kinetic equilibrium reconstructions make use of profile information such as particle density and temperature measurements in addition to magnetics data to compute a self-consistent equilibrium. They are used in a multitude of physics-based modeling. This work develops a multi-layer perceptron (MLP) neural network (NN) model as a surrogate for kinetic Equilibrium Fitting (EFITs) and trains on the 2019 DIII-D discharge campaign database of kinetic equilibrium reconstructions. We investigate the impact of including various diagnostic data and machine actuator controls as input into the NN. When giving various categories of data as input into NN models that have been trained using those same categories of data, the predictions on multiple equilibrium reconstruction solutions (poloidal magnetic flux, global scalars, pressure profile, current profile) are highly accurate. When comparing different models with different diagnostics as input, the magnetics-only model outputs accurate kinetic profiles and the inclusion of additional data does not significantly impact the accuracy. When the NN is tasked with inferring only a single target such as the EFIT pressure profile or EFIT current profile, we see a large increase in the accuracy of the prediction of the kinetic profiles as more data is included. These results indicate that certain MLP NN configurations can be reasonably robust to different burning-plasma-relevant diagnostics depending on the accuracy requirements for equilibrium reconstruction tasks.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗

DOE OSTI2025

Kinetic Model of Photochemical Nitrogen Reduction [SWR-25-97]

The code in this repository was used to model the kinetics of photochemical nitrogen reduction. Each directory represents a manuscript. The directory titled Dahl_CRPS_2025 contains the code used to fit the kinetic models presented in the manuscript titled, "Pre-steady-state kinetics of nanocrystal:molybdenum nitrogenase biohybrids reveals hole-scavenging efficiency is critical to achieving N2 reduction" by Peter J. Dahl, Lauren M. Pellows, Zhi-Yong Yang, Lance C. Seefeldt, John W. Peters, Gordana Dukovic, David W. Mulder, and Paul W. King. Molybdenum (Mo) nitrogenase is a two-component enzyme complex that catalyzes the reduction of dinitrogen to ammonia and protons to hydrogen gas. We have shown that electrons for dinitrogen reduction can be delivered photochemically to the catalytic MoFe protein component by CdS nanocrystals. In this study, we used electron paramagnetic resonance spectroscopy to measure the transient populations of catalytic intermediates. We fit the populations with a pre-steady-state kinetic model which allowed us to distinguish between productive and non-productive reaction pathways and extract the rate constants for the reaction. Our results demonstrated that the rate of catalytic electron delivery into MoFe protein increased with the concentration of sacrificial electron donor. This enabled electron delivery to exceed the rate of hydride protonation, a relaxation pathway which competes with N2 binding. Thus, managing the balance between electron transfer and hole transfer reactions is required to achieve a kinetic regime that favors N2 reduction.

Dahl, Peter [National Renewable Energy Laboratory ↗

DOE OSTI2025

Kinetic Deep Learning v0.1

Here, we present a method that uses protein levels to predict times series of metabolite concentrations. Understanding this type of pathway dynamics is important in order to predict the behavior of the pathway and, more pragmatically, to be able to design biological systems (such as strains bioengineered to produce chemical products) reliably. Typically, for this purpose, kinetic models consisting of differential equations based on the Michaelis-Menten dynamics have been used in the past. However, these methods can rarely produce good fits to measured data time series. Possibly, this happens because the kinetic constants are unknown or are different from the ones measured in vivo, or perhaps because Michaelis-Menten dynamics is not a satisfactory description. In order to improve the predictive nature of these kinetic models we have eliminated the Michaelis-Menten description of pathway dynamics and we have substituted it by algorithms that automatically learn these dynamics from previously obtained metabolomics and proteomics data using machine learning approaches. Specifically, kinetic deep learning uses deep learning to map proteomics time series to metabolite concentration time series, instead of learning the first metabolite derivative and integrating in (as in the first version of kinetic learning). This approach is shown to provide good to excellent results with a data set specifically collected for this purpose.

Garcia Martin, Hector [Joint BioEnergy Institute (↗

NASA NTRS1976

A kinetic-theory approach to turbulent chemically reacting flows

The paper examines the mathematical and physical foundations for the kinetic theory of reactive turbulent flows, discussing the differences and relation between the kinetic and averaged equations, and comparing some solutions of the kinetic equations obtained by the Green's function method with those obtained by the approximate bimodal method. The kinetic method described consists essentially in constructing the probability density functions of the chemical species on the basis of solutions of the Langevin stochastic equation for the influence of eddies on the behavior of fluid elements. When the kinetic equations are solved for the structure of the diffusion flame established in a shear layer by the bimodal method, discontinuities in gradients of the mean concentrations at the two flame edges appear. This is a consequence of the bimodal approximation of all distribution functions by two dissimilar half-Maxwellian functions, which is a very crude approximation. These discontinuities do not appear when the solutions are constructed by the Green's function method described here.

Chung, P. M.↗

NASA NTRS1978

Kinetic energy budgets during the life cycle of intense convective activity

Synoptic-scale data at three- and six-hour intervals are employed to study the relationship between changing kinetic energy variables and the life cycles of two severe squall lines. The kinetic energy budgets indicate a high degree of kinetic energy generation, especially pronounced near the jet-stream level. Energy losses in the storm environment are due to the transfer of kinetic energy from grid to subgrid scales of motion; large-scale upward vertical motion carries aloft the kinetic energy generated by storm activity at lower levels. In general, the time of maximum storm intensity is also the time of maximum energy conversion and transport.

Fuelberg, H. E.↗

NASA NTRS1979

Kinetic energy budgets in areas of convection

Synoptic scale budgets of kinetic energy are computed using 3 and 6 h data from three of NASA's Atmospheric Variability Experiments (AVE's). Numerous areas of intense convection occurred during the three experiments. Large kinetic energy variability, with periods as short as 6 h, is observed in budgets computed over each entire experiment area and over limited volumes that barely enclose the convection and move with it. Kinetic energy generation and transport processes in the smaller volumes are often a maximum when the enclosed storms are near peak intensity, but the nature of the various energy processes differs between storm cases and seems closely related to the synoptic conditions. A commonly observed energy budget for peak storm intensity indicates that generation of kinetic energy by cross-contour flow is the major energy source while dissipation to subgrid scales is the major sink. Synoptic scale vertical motion transports kinetic energy from lower to upper levels of the atmosphere while low-level horizontal flux convergence and upper-level horizontal divergence also occur. Spatial fields of the energy budget terms show that the storm environment is a major center of energy activity for the entire area.

Fuelberg, H. E.↗

NASA NTRS1980

Kinetic energy budgets in areas of intense convection

A kinetic energy budget analysis of the AVE-SESAME 1 period which coincided with the deadly Red River Valley tornado outbreak is presented. Horizontal flux convergence was found to be the major kinetic energy source to the region, while cross contour destruction was the major sink. Kinetic energy transformations were dominated by processes related to strong jet intrusion into the severe storm area. A kinetic energy budget of the AVE 6 period also is presented. The effects of inherent rawinsonde data errors on widely used basic kinematic parameters, including velocity divergence, vorticity advection, and kinematic vertical motion are described. In addition, an error analysis was performed in terms of the kinetic energy budget equation. Results obtained from downward integration of the continuity equation to obtain kinematic values of vertical motion are described. This alternate procedure shows promising results in severe storm situations.

Fuelberg, H. E.↗

NASA NTRS1980

An investigation of the kinetics for hydrogen chemisorption on iron metal surfaces

A quasi-isothermal approach was used to study the kinetics of hydrogen and hydrogen sulfide chemisorption onto iron film in an effort to understand the environmental degradation of steels. The coverage of chemisorbed hydrogen or chemisorbed sulfur was observed as a function of time for fixed conditions of substrate temperature. Auger electron spectroscopy was used to observe the sulfur and chemisorption-induced resistance change was employed to monitor hydrogen coverage. To compare the results obtained from studying the kinetics by two different techniques, the kinetics of oxygen chemisorption onto iron films was also studied. A reaction model utilized to interpret the H2/Fe2 chemisorption kinetics was applied to data from an earlier study on the desorption kinetics for H2 chemisorbed onto nicket films in the vicinity of the Curie temperature of the film. This analysis permitted a separation of the gross desorption process into individual components so that the influence of the magnetic phase transition on the rate constants could be determined.

Shanabarger, M. R.↗

NASA NTRS1982

A note on the maintenance of the atmospheric kinetic energy

The winter simulations of the GLAS climate model and the NCAR community climate model are used to examine the maintenance of the atmospheric kinetic energy. It is found that the kinetic energy is generated in the lower latitudes south of the maximum westerlies, transported northward and then, destroyed in the midlatitudes north of the maximum westerlies. Therefore, the atmospheric kinetic energy is maintained by the counterbalance between the divergence (convergence) of kinetic energy flux and generation (destruction) of kinetic energy in lower (middle) latitudes.

Chen, T.-C.↗

NASA NTRS1985

Chemical kinetic performance losses for a hydrogen laser thermal thruster

Projected requirements for efficient, economical, orbit-raising propulsion systems have generated investigations into several potentially high specific impulse, moderate thrust, advanced systems. One of these systems, laser thermal propulsion, utilizes a high temperature plasma as the enthalpy source. The plasma is sustained by a focused laser beam which maintains the plasma temperature at levels near 20,000 K. Since such temperature levels lead to total dissociation and high ionization, the plasma thruster system potentially has a high specific impulse decrement due to recombination losses. The nozzle flow is expected to be sufficiently nonequilibrium to warrant concern over the achievable specific impluse. This investigation was an attempt at evaluation of those losses. The One-Dimensional Kinetics (ODK) option of the Two-Dimensional Kinetics (TDK) Computer Program was used with a chemical kinetics rate set obtained from available literature to determine the chemical kinetic energy losses for typical plasma thruster conditions. The rates were varied about the nominal accepted values to band the possible losses. Kinetic losses were shown to be highly significant for a laser thermal thruster using hydrogen. A 30 percent reduction in specific impulse is possible simply due to the inability to completely extract the molecular recombination energy.

Mccay, T. D.↗

NASA NTRS1987

Kinetic aspects of tail dynamics - Theory and simulation

Kinetic theories relevant to the geomagnetic tail are reviewed. The topics discussed include kinetic instabilities, simulations, and current-sheet particle acceleration. Tearing mode and reconnection theories are emphasized. Kinetic treatment is appropriate for these topics since the tail plasma is collisionless. Fluid calculations are appropriate when stochastic processes dominate and for studies where long wavelengths are important. However, fluid treatments of tearing modes and reconnection require a finite resistivity in the diffusion region. Thus, although 'anomalous resistivity' can be guessed or in some cases calculated, ideally the kinetic treatment is often to be preferred. Particle motion and acceleration in the current sheet can give rise to beam-like distributions in the plasma-sheet boundary layer. Studies of current-sheet particle motion have also been used as the basis for 'kinetic' tail equilibrium models. Furthermore, quite recently current-sheet particle motion is used directly in Coroniti's explosive tail reconnection model. The 'inertial conductivity' from the equilibrium models provides the 'dissipation' necessary for reconnection.

Speiser, T. W.↗

NASA NTRS1988

The kinetic approach in magnetospheric plasma transport modeling

The need for a kinetic approach in magnetospheric plasma transport problems is reviewed, as are the trends in its recent applications. The need for kinetic modeling is particularly obvious when confronted with the astonishing variety of magnetospheric particle measurements that display compelling energy and pitch angle-related spatial and/or temporal dispersion, and various types of highly non-Maxwellian features in the distribution functions. Global problems in which the kinetic approach has recently been applied include solar wind plasma injection and dispersion over the cusp, substorm particle injection near synchronous orbit, synergistic energization of ionospheric ions into ring current populations by waves and induced electric field-driven convection, and ionospheric outflow from restricted source regions into the magnetosphere. Kinetic modeling can include efforts ranging from test-particle techniques to particle-in-cell studies, and this range is considered here. There are some areas where fluid and kinetic approaches have been combined or patched together, and these will be briefly discussed.

Horwitz, J. L.↗

NASA NTRS1992

Kinetic effects on the velocity-shear-driven instability

A comparison is made between the properties of the low-frequency long-wavelength velocity-shear-driven instability in kinetic theory and magnetohydrodynamics (MHD). The results show that the removal of adiabaticity along the magnetic field line in kinetic theory leads to modifications in the nature of the instability. Although the threshold for the instability in the two formalisms is the same, the kinetic growth rate and the unstable range in wave-number space can be larger or smaller than the MHD values depending on the ratio between the thermal speed, Alfven speed, and flow speed. When the thermal speed is much larger than the flow speed and the flow speed is larger than the Alfven speed, the kinetic formalism gives a larger maximum growth rate and broader unstable range in wave-number space. In this regime, the normalized wave number for instability can be larger than unity, while in MHD it is always less than unity. The normal mode profile in the kinetic case has a wider spatial extent across the shear layer.

Wang, Z.↗

NASA NTRS1993

Temperature dependence of protein solubility-determination, application to crystallization, and growth kinetics studies

A scintillation method was developed for determinations of the temperature dependence of the solubility, and of nucleation induction times of proteins, in 50-100 mu(l) volumes of solution. Solubility data for lysozyme and horse serum albumin were obtained for various combinations of pH and precipitant concentrations. These data and the nucleation induction information were used for dynamic crystallization control, that is, for the controlled separation of nucleation and growth stages. Individual lysozyme and horse serum albumin crystals were grown in 15-20 mu(l) solution volumes contained in x-ray capillaries. The morphology and kinetics of the growth and dissolution of lysozyme in aqueous solutions with 2.5 percent NaCl and at pH = 4.5 was studied in situ with a depth resolution of 300 A (4 unit cells) by high resolution optical microscopy and digital image processing. The bulk super- or under saturation, sigma, of the solution inside a closed growth cell was controlled by temperature. The growth habit was bound by (110) and (101) faces that grew through layer spreading, although with different growth rate dependencies on supersaturation/temperature. At sigma less than 10 (obtained at higher temperatures) growth was purely kinetic ally controlled, with impurity effects (macrostep formation and kinetic hindrance) becoming significant for sigma less than 2. At sigma greater than 10 (lower temperatures), anisotropies in the interfacial kinetics were more pronounced, with interfacial kinetics and bulk transport becoming equally important to the growth morphology. Growth rates were growth history dependent. The formation of striations (layers of irregularly incorporated solution) was unambiguously correlated with growth temperature variations. Etching exposed dislocations and various high-index faces whose growth morphologies were studied during return to the steady state growth form. Growth steps were observed to originate from two-dimensional nuclei or from outcrops of growth striations, and from dislocations that preferentially formed in growth sector boundaries.

Rosenberger, Franz↗

NASA NTRS1998

Surface Area, and Oxidation Effects on Nitridation Kinetics of Silicon Powder Compacts

Commercially available silicon powders were wet-attrition-milled from 2 to 48 hr to achieve surface areas (SA's) ranging from 1.3 to 70 sq m/g. The surface area effects on the nitridation kinetics of silicon powder compacts were determined at 1250 or 1350 C for 4 hr. In addition, the influence of nitridation environment, and preoxidation on nitridation kinetics of a silicon powder of high surface area (approximately equals 63 sq m/g) was investigated. As the surface area increased, so did the percentage nitridation after 4 hr in N2 at 1250 or 1350 C. Silicon powders of high surface area (greater than 40 sq m/g) can be nitrided to greater than 70% at 1250 C in 4 hr. The nitridation kinetics of the high-surface-area powder compacts were significantly delayed by preoxidation treatment. Conversely, the nitridation environment had no significant influence on the nitridation kinetics of the same powder. Impurities present in the starting powder, and those accumulated during attrition milling, appeared to react with the silica layer on the surface of silicon particles to form a molten silicate layer, which provided a path for rapid diffusion of nitrogen and enhanced the nitridation kinetics of high surface area silicon powder.

Bhatt, R. T.↗

NASA NTRS1999

On the Linearly-Balanced Kinetic Energy Spectrum

It is well known that the earth's atmospheric motion can generally be characterized by the two dimensional quasi-geostrophic approximation, in which the constraints on global integrals of kinetic energy, entrophy and potential vorticity play very important roles in redistributing the wave energy among different scales of motion. Assuming the hypothesis of Kolmogrov's local isotropy, derived a -3 power law of the equilibrium two-dimensional kinetic energy spectrum that entails constant vorticity and zero energy flows from the energy-containing wave number up to the viscous cutoff. In his three dimensional quasi-geostrophic theory, showed that the spectrum function of the vertical scale turbulence - expressible in terms of the available potential energy - possesses the same power law as the two dimensional kinetic energy spectrum. As the slope of kinetic energy spectrum in the inertial range is theoretically related to the predictability of the synoptic scales (Lorenz, 1969), many general circulation models includes a horizontal diffusion to provide reasonable kinetic energy spectra, although the actual power law exhibited in the atmospheric general circulation is controversial. Note that in either the atmospheric modeling or the observational analyses, the proper choice of wave number Index to represent the turbulence scale Is the degree of the Legendre polynomial.

Lu, Huei,-Iin↗

NASA NTRS2001

Kinetic Energy Corrections for Slip-Stick Behavior in Brittle Adhesives

Fracture mechanics is the study of the failure of a body that contains a flaw. In the energy balance approach to fracture mechanics, contributions from the external work and elastic strain energy are accounted for but rarely are corrections for the kinetic energy given. Under slip-stick conditions, part of the external work is expended as kinetic energy. The magnitude of this kinetic energy depends upon the shape of the crack. A specimen with a blunt crack will fail at a high load and the crack will catastrophically travel through the material until the kinetic energy is dissipated. Material with a sharp crack will fail at a lower load but will still be catastrophic in nature. A kinetic term is incorporated into the energy balance approach. This term accounts for the velocity of the crack after failure and how far the crack travels before arresting. This correction makes the shape of the initiation crack irrelevant. When applied to data generated by tapered double cantilever beam specimens under slip-stick conditions, the scatter in the measured critical strain energy release rate is significantly reduced.

Macon, David J.↗

NASA NTRS2007

Core Physics and Kinetics Calculations for the Fissioning Plasma Core Reactor

Highly efficient, compact nuclear reactors would provide high specific impulse spacecraft propulsion. This analysis and numerical simulation effort has focused on the technical feasibility issues related to the nuclear design characteristics of a novel reactor design. The Fissioning Plasma Core Reactor (FPCR) is a shockwave-driven gaseous-core nuclear reactor, which uses Magneto Hydrodynamic effects to generate electric power to be used for propulsion. The nuclear design of the system depends on two major calculations: core physics calculations and kinetics calculations. Presently, core physics calculations have concentrated on the use of the MCNP4C code. However, initial results from other codes such as COMBINE/VENTURE and SCALE4a. are also shown. Several significant modifications were made to the ISR-developed QCALC1 kinetics analysis code. These modifications include testing the state of the core materials, an improvement to the calculation of the material properties of the core, the addition of an adiabatic core temperature model and improvement of the first order reactivity correction model. The accuracy of these modifications has been verified, and the accuracy of the point-core kinetics model used by the QCALC1 code has also been validated. Previously calculated kinetics results for the FPCR were described in the ISR report, "QCALC1: A code for FPCR Kinetics Model Feasibility Analysis" dated June 1, 2002.

Butler, C.↗