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At least 253 records · Page 14

Velocity-space signatures of shock-drift acceleration at quasi-perpendicular collisionless shocks

The shock-drift acceleration of ions at quasi-perpendicular shocks is a well-known kinetic mechanism for the acceleration of a small fraction of incoming ions to high energy. Here, we use a suite of sixteen hybrid simulations of quasi-perpendicular collisionless shocks over the range of Alfvén Mach number 4.3 ≤ M A ≤ 15.8 (corresponding to a range of fast magnetosonic Mach numbers 2.6 ≤ M f ≤ 9.4) and shock-normal angle 45°≤ θ Bn ≤ 90° to identify the velocity-space signature of shock-drift acceleration using the field-particle correlation technique. We show that the features of the ion velocity distribution in the shock foot and ramp regions can be clearly interpreted by analysis of the single-particle trajectory of a reflected ion through the full 3D-3V phase space. The characteristic features of the velocity-space signature of shock-drift acceleration remain qualitatively robust over the full parameter range of our simulations, providing a potential means for its identification using single-point spacecraft measurements. At higher Alfvén Mach numbers M A ≳8 (M f ≳5), kinetic instabilities generate fluctuations of the electromagnetic fields within the shock transition region, leading to fluctuations in and smearing out of the resulting velocity-space signatures, but the signature remains generally robust and identifiable. The results on the shock-drift acceleration of ions presented here represent a novel means to determine more completely the partitioning of upstream bulk flow kinetic energy into plasma heating, particle acceleration, and electromagnetic fields in collisionless shocks.

Howes, Gregory G. [Univ. of Iowa, Iowa City, IA (U↗

Building kinetic models for metabolic engineering

Kinetic formalisms of metabolism link metabolic fluxes to enzyme levels, metabolite concentrations and their allosteric regulatory interactions. Though they require the identification of physiologically relevant values for numerous parameters, kinetic formalisms uniquely establish a mechanistic link across heterogeneous omics datasets and provide an overarching vantage point to effectively inform metabolic engineering strategies. Advances in computational power, gene annotation coverage, and formalism standardization have led to significant progress over the past few years. However, careful interpretation of model predictions, limited metabolic flux datasets, and assessment of parameter sensitivity remain as challenges. In this study we highlight fundamental considerations which influence model quality and prediction, advances in methodologies, and success stories of deploying kinetic models to guide metabolic engineering.

59 BASIC BIOLOGICAL SCIENCES↗

Chemistry of Sugar Formation in the Gas Phase: Following the Activated Aldehyde

Sugars are produced by living organisms, and are required building blocks for life as we know it, which raises the foundational question of how sugars formed in a prebiotic environment. The abiotic formose reaction produces sugars from formaldehyde, but our understanding of its initiation step remains murky, with chemists invoking the concept of an “activated aldehyde” to seed this reaction. Singlet hydroxycarbenes, high-energy isomers of aldehydes, were recently reported to facilitate sugar formation under cold, nonaqueous conditions relevant to interstellar environments. Here, we generate singlet methylhydroxycarbene ( 1 CH 3 –C̈–OH) from the photodissociation of pyruvic acid and experimentally measure its gas-phase reaction with d 4 -acetaldehyde using multiplexed photoionization mass spectrometry. The C 4 H 4 D 4 O 2 isomer d 4 -acetoin is the sole product, which we kinetically link to the reactant CH 3 –C̈–OH, and attribute to a carbonyl-ene formation mechanism. We see no evidence of 3-hydroxybutanal, the C–H insertion product expected in carbene chemistry. Using automated exploration we calculate stationary points on the potential energy surface and report master equation rate coefficients from T = 20–600 K, providing quantitative kinetics of this fast reaction for use in chemical models. The prereactive complex in this reaction is stabilized by both hydrogen bonding and electrophilic carbene C═O interactions. These effects create a short-range dynamical bottleneck for the reaction besides the long- and midrange barrierless bottlenecks. Combined with recent reports of 1 HC̈OH production from methanol photodissociation and pyruvic acid production in cold irradiated ices, this work provides evidence that singlet hydroxycarbene + aldehyde chemistry is a feasible path to prebiotic sugar formation.

aldehydes↗

An Assessment of Molten Metal Detachment Hazards During Electron Beam Welding in Space

The safety issue has been raised with regards to potential molten metal detachments from the weld pool and cold filler wire during electron beam welding in space. This investigation was undertaken to evaluate if molten metal could detach and come in contact with astronauts and burn through the fabric of the astronauts' Extravehicular Mobility Unit (EMU) during electron beam welding in space. Molten metal detachments from either the weld/cut substrate or weld wire could present harm to a astronaut if the detachment was to burn through the fabric of the EMU. Theoretical models were developed to predict the possibility and size of the molten metal detachment hazards during the electron beam welding exercises at Low Earth Orbit (LEO). The primary molten metal detachment concerns were those cases of molten metal separation from the metal surface due to metal cutting, weld pool splashing, entrainment and release of molten metal due to filler wire snap-out from the weld puddle, and molten metal accumulation and release from the end of the weld wire. Some possible ways of obtaining molten metal drop detachments would include an impulse force, or bump, to the weld sample, cut surface, or filler wire. Theoretical models were developed for these detachment concerns from principles of impact and kinetic energies, surface tension, drop geometry, surface energies, and particle dynamics. The surface tension represents the force opposing the liquid metal drop from detaching whereas the weight of the liquid metal droplet represents a force that is tending to detach the molten metal drop. Theoretical calculations have indicated that only a small amount of energy is required to detach a liquid metal drop; however, much of the energy of an impact is absorbed in the sample or weld plate before it reaches the metal drop on the cut edge or surface. The tendency for detachment is directly proportional to the weld pool radius and metal density and inversely proportional to the surface tension of the liquid metal. For a detachment the initial kinetic energy of the weld pool with respect to the plate has to exceed the energy to form the extra surface required for the detachment of the pool. The difficulty is in transferring the energy from the point of impact through the plate and sample to the cut edge. It is likely that not all of the kinetic energy is available for detaching the pool; some may be sequestered in weld pool oscillations. The coefficient of restitution for the collision will be lower than one if irreversible deformation, for example plastic flow deformation, takes place during the collision. Thus determining the amount of energy from an impact that actually reaches the molten metal droplet is critical. Various molten metal detachment scenarios were tested experimentally in an enclosed vacuum chamber using the Ukrainian Universal Hand Tool, an electron beam welder designed for space welding. The experimental testing was performed in a 4 ft. X 4 ft. vacuum chamber at Marshall Space Flight Center, evacuated to vacuum levels of at least 50 microTorr, and also some welding garment material was utilized to observe the effect of the molten metal detachments on the material. A "carillon" apparatus consisting of four pendulum hammer strikers, each weighing approximately 3.65 lbs, raised to predetermined specific heights was used to apply an impact force to the weld sample/plate during electron beam welding and cutting exercises. The strikers were released by switching on an electric motor to rotate a pin holding wires retaining the strikers at desired heights. The specimens were suspended so as to be free to respond to the blows with a sudden velocity increment. The specimens were mounted on a hinged plate for minimizing effective mass with the option to fasten it down so as to raise its effective mass closer to that anticipated for an actual space welding scenario. Measurements were made of the impact energy and the horizontal fling distances of the detached metal drops. It was not particularly easy to generate the detachments for this experiment. This document presents the details of the theoretical modeling effort and a summary of the experimental effort to measure molten metal drop detachments from terrestrial electron beam welding in the enclosed vacuum chamber. The results of the experimental effort have shown that molten metal detachments can occur from the sample/weld plate only if a sufficiently large impact force is applied to the weld plate. A "weld pool detachment parameter" was determined to indicate whether detachment would occur. Detachment can be either full or partial (dripping), Partial detachment means that the weld pool detached from one side of the liquid-solid boundary so as to leave a hole at the puddle site but remained attached over part of the liquid-solid boundary and dripped down the plate with no fully detached material detected. Full detachment, however, does not necessarily mean that the whole pool fully detached; in some cases only a smaller portion of the pool detached, the remainder dripping down the plate. The weld pool detachment parameter according to theory and according to the empirical data allows a determination of whether full detachments might occur. Theoretical calculations indicated titanium alloy would be the most difficult from which to detach molten metal droplets followed by stainless steel and then by aluminum. The experimental results were for the most part consistent with the theoretical analysis and predictions. The above theory is applicable to other situations as desired for assessing the potential for molten metal detachments.

Fragomeni, James M.↗

A cryogenic white light absorption spectroscopy setup with in situ gamma irradiation and thermo-optical annealing for optical fiber radiation-induced attenuation characterization

Silica optical fiber sensors offer a fast, distributed measurement solution in various cryogenic and radiation environments, such as magnets for fusion power. Under these conditions, light-absorbing point defects limit lifetime via radiation-induced attenuation (RIA). To support RIA kinetics prediction, we present an in situ, broadband absorption spectroscopy setup combining gamma irradiation with liquid nitrogen cooling. The apparatus enables continuous monitoring of narrowband RIA levels and the use of secondary optical annealing light sources, alongside broadband spectrum measurements to characterize RIA defects through spectrum decomposition. Initial results confirm the inevitable photobleaching effect of the probe light source, which must be accounted for. In addition, we report RIA kinetics during cycles of gamma irradiation at 77 K and isochronal thermal annealing steps from liquid nitrogen to room temperature, showcasing the setup’s ability to replicate real fiber operation scenarios. These instruments form an ideal platform to further study the kinetics of RIA coupled with thermal and optical annealing.

Absorption spectroscopy↗

Fully Recyclable CFRP Particles (CRADA 519)

The proposed resin-enhanced materials, which utilize fully recycled CFRP (carbon-fiber-reinforced polymer) particles, are enabled by PARC's proprietary Chemically Linked Particles Networks (13 granted patents and patent applications). PNNL and PARC have collaborated to develop manufacturing methods, such as vacuum-assisted wet compression molding and filament winding, for fabricating fiber-reinforced composites with the PARC matrix. PNNL has conducted various mechanical, physical, and thermal characterizations to compare their differences between the composites with baseline and PARC matrices. Those characterizations include density, void volume fraction, optical micrography, uniaxial tension, four-point bending/flexure, interlaminar shear, coefficient of thermal expansion, glass transition temperature, and curing kinetics.

36 MATERIALS SCIENCE↗

As a Matter of Dynamical Range – Scale Dependent Energy Dynamics in MHD Turbulence

Abstract Magnetized turbulence is ubiquitous in many astrophysical and terrestrial plasmas but no universal theory exists. Even the detailed energy dynamics in magnetohydrodynamic (MHD) turbulence are still not well understood. We present a suite of subsonic, super-Alfvénic, high plasma beta MHD turbulence simulations that only vary in their dynamical range, i.e., in their separation between the large-scale forcing and dissipation scales, and their dissipation mechanism (implicit large eddy simulation, ILES, and direct numerical simulation (DNS)). Using an energy transfer analysis framework we calculate the effective numerical viscosities and resistivities, and demonstrate that all ILES calculations of MHD turbulence are resolved and correspond to an equivalent visco-resistive MHD turbulence calculation. Increasing the number of grid points used in an ILES corresponds to lowering the dissipation coefficients, i.e., larger (kinetic and magnetic) Reynolds numbers for a constant forcing scale. Independently, we use this same framework to demonstrate that—contrary to hydrodynamic turbulence—the cross-scale energy fluxes are not constant in MHD turbulence. This applies both to different mediators (such as cascade processes or magnetic tension) for a given dynamical range as well as to a dependence on the dynamical range itself, which determines the physical properties of the flow. We do not observe any indication of convergence even at the highest resolution (largest Reynolds numbers) simulation at 2048 3 cells, calling into question whether an asymptotic regime in MHD turbulence exists, and, if so, what it looks like.

79 ASTRONOMY AND ASTROPHYSICS↗

CFD prediction of the reacting flow field inside a subscale scramjet combustor

A three-dimensional, Reynolds-averaged Navier-Stokes CFD code has been used to calculate the reacting flowfield inside a hydrogen-fueled, subscale scramjet combustor. Pilot fuel was injected transversely upstream of the combustor and the primary fuel was injected transversely downstream of a backward facing step. A finite rate combustion model with two-step kinetics was used. The CFD code used the explicit MacCormack algorithm with point-implicit treatment of the chemistry source terms. Turbulent mixing of the jets with the airstream was simulated by a simple mixing length scheme, whereas near wall turbulence was accounted for by the Baldwin-Lomax model. Computed results were compared with experimental wall pressure measurements.

Chitsomboon, T.↗

The Structure and Stability of Laminar Flames

This review paper on the structure and stability of laminar flames considers such phenomena as heterogeneous mixtures, acoustic instabilities, flame balls and related phenomena, radiation effects, the iodate oxidation of arsenous acid and 'liquid flame fronts', approximate kinetic mechanisms and asymptotic approximations, and tribrachial or triple flames. The topics examined here indicate three themes that may play an important role in laminar flame theory in the coming years: microgravity experiments, kinetic modeling, and turbulence modeling. In the discussion of microgravity experiments it is pointed out that access to drop towers, the Space Shuttle and, in due course, the Space Station Freedom will encourage the development of experiments well designed to isolate the fundamental physics of combustion.

Buckmaster, John↗

Propellant-Flow-Actuated Rocket Engine Igniter

A rocket engine igniter has been created that uses a pneumatically driven hammer that, by specialized geometry, is induced into an oscillatory state that can be used to either repeatedly impact a piezoelectric crystal with sufficient force to generate a spark capable of initiating combustion, or can be used with any other system capable of generating a spark from direct oscillatory motion. This innovation uses the energy of flowing gaseous propellant, which by means of pressure differentials and kinetic motion, causes a hammer object to oscillate. The concept works by mass flows being induced through orifices on both sides of a cylindrical tube with one or more vent paths. As the mass flow enters the chamber, the pressure differential is caused because the hammer object is supplied with flow on one side and the other side is opened with access to the vent path. The object then crosses the vent opening and begins to slow because the pressure differential across the ball reverses due to the geometry in the tube. Eventually, the object stops because of the increasing pressure differential on the object until all of the kinetic energy has been transferred to the gas via compression. This is the point where the object reverses direction because of the pressure differential. This behavior excites a piezoelectric crystal via direct impact from the hammer object. The hammer strikes a piezoelectric crystal, then reverses direction, and the resultant high voltage created from the crystal is transferred via an electrode to a spark gap in the ignition zone, thereby providing a spark to ignite the engine. Magnets, or other retention methods, might be employed to favorably position the hammer object prior to start, but are not necessary to maintain the oscillatory behavior. Various manifestations of the igniter have been developed and tested to improve device efficiency, and some improved designs are capable of operation at gas flow rates of a fraction of a gram per second (0.001 lb/s) and pressure drops on the order of 30 to 50 kilopascal (a few psi). An analytical model has been created and tested in conjunction with a precisely calibrated reference model. The analytical model accurately captures the overall behavior of this innovation. The model is a simple "volume-orifice" concept, with each chamber considered a single temperature and pressure "node" connected to adjacent nodes, or to vent paths through flow control orifices. Mass and energy balances are applied to each node, with gas flow predicted using simple compressible flow equations.

Wollen, Mark↗

A study of the variability of ocean currents in the northwestern Atlantic using satellite altimetry

Altimeter data obtained from GEOS-3 during the three year period 1975-78 for a region of the western North Atlantic which includes a portion of the Gulf Stream system and part of the open ocean area of the subtropical gyre are analyzed by a new technique which utilizes all the points along the satellite tracks. The physical phenomenon studied are the time-variable but almost geostrophic currents, or mesoscale eddies, so that geoid errors contaminate the scientific signal minimally and the dynamical interpretation is direct. Results presented include the spatial distribution of geostrophic eddy kinetic energy and examples of a synoptic map of the eddy field (April 1977) and of a time series at a point. These results are compared to and synthesized with a diverse and select set of existing measurements and observations obtained in situ by a variety of instrumental techniques. The agreement is generally good, and the altimeter data analyzed provides new information on features in the map of mean eddy kinetic energy. The implications are that satellite altimetry will serve as a powerful quantitative tool in eddy current research and that even presently archived data contains further useful scientific information.

Robinson, A. R.↗

Analysis of wave mode content in fully turbulent, moderately collisional plasma laboratory experiment and kinetic simulation. Final Report

A final report of the activities of Bryn Mawr College for award DE-SC0018258. The major goal for the project is to make magnetic and Langmuir-probe-based density fluctuations measurements using identical diagnostic and acquisition setups on two different laboratory-based turbulent plasma devices: SSX at Swarthmore College and a new plasma source in development at Bryn Mawr College (BMX). We propose to generate single-point correlation and k-filtering metrics using these experimental measurements. These metrics will be compared directly to kinetic simulations of the experimental environments in order to determine wave mode content of the laboratory turbulence.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗

Probing the Chemical Kinetics of Minimalist Functional Group Gasoline Surrogates

We report surrogate mixtures are routinely used for understanding gasoline fuel combustion in engine simulations. The general trend in surrogate formulation has been to increase the number of fuel components in a mixture to better emulate real fuel properties. Recently, a new surrogate design strategy based on functional group analysis of real gasolines was proposed using a minimal number of species [minimalist functional group (MFG)-approach]. MFG surrogates (having just one or two components) could experimentally capture the ignition delay time (IDT), threshold sooting index, and smoke point of different gasoline fuels with hundreds of components. However, other combustion characteristics were not explored, and kinetic modeling of MFG surrogates was not reported. These aspects are addressed in this paper, where the combustion behavior of MFG surrogates for various gasolines was assessed by simulating IDT, jet-stirred reactor oxidation, and premixed laminar flame speeds using chemical kinetic modeling. MFG simulations were compared with experimental data of the real gasolines as well as with the more complex multicomponent (five to nine species) surrogates. This study reveals that binary MFG surrogate mixtures are capable of accurately simulating the combustion behavior of more complex gasoline fuels with hundreds of components.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

Data for KETCHUP: Parameterizing of Large-Scale Kinetic Models Using Multiple Datasets with Different Reference States

Repository for Kinetic Estimation Tool Capturing Heterogeneous Datasets Using Pyomo (KETCHUP), a flexible parameter estimation tool that leverages a primal-dual interior-point algorithm to solve a nonlinear programming (NLP) problem that identifies a set of parameters capable of recapitulating the steady-state fluxes and concentrations in wild-type and perturbed metabolic networks. KETCHUP can use K-FIT [2] input files. Example K-FIT input files are located in the K-FIT repository at https://github.com/maranasgroup/K-FIT.

Metabolomics↗

CRNT4SBML: a Python package for the detection of bistability in biochemical reaction networks

Motivation: Signaling pathways capable of switching between two states are ubiquitous within living organisms. They provide the cells with the means to produce reversible or irreversible decisions. Switchlike behavior of biological systems is realized through biochemical reaction networks capable of having two or more distinct steady states which are dependent on initial conditions. Investigation of whether a certain signaling pathway can confer bistability involves a substantial amount of hypothesis testing. The cost of direct experimental testing can be prohibitive. Therefore, constraining the hypothesis space is highly bene?cial. One such methodology is based on Chemical Reaction Network Theory which uses computational techniques to rule out pathways that are not capable of bistability regardless of kinetic constant values and molecule concentrations. Although useful, these methods are complicated from both pureandcomputationalmathematicsperspectives.Thus,theiradoptionisverylimitedamongstbiologists. Results: We brought Chemical Reaction Network Theory approaches closer to experimental biologists by automating all the necessary steps in CRNT4SMBL. The input is based on SBML format which is the community standard for biological pathway communication. The tool parses SBML and derives C-graph representations of the biological pathway with mass action kinetics. Next steps involve an ef?cient search for potential saddle-node bifurcation points using an optimization technique. This type of bifurcation is important as it has the potential of acting as a switching point between two steady states. Finally, if any bifurcation points are present, numerical continuation analysis extends the equilibria branches for generating the diagram. Presence of an S-shaped bifurcation diagram indicates that the pathway acts as a bistable switch for the given optimization parameters. Availability: CRNT4SBML is available via the Python Package Index. The documentation can be found at https://crnt4sbml.readthedocs.io. CRNT4SBML is licensed under the Apache Software License 2.0. Contact: vladislav.petyuk@pnnl.gov

Reyes, Brandon C.↗

Maxwell's second- and third-order equations of transfer for non-Maxwellian gases

Condensed algebraic forms for Maxwell's second- and third-order equations of transfer are developed for the case of molecules described by either elastic hard spheres, inverse-power potentials, or by Bird's variable hard-sphere model. These hardly reduced, yet exact, equations provide a new point of origin, when using the moment method, in seeking approximate solutions in the kinetic theory of gases for molecular models that are physically more realistic than that provided by the Maxwell model. An important by-product of the analysis when using these second- and third-order relations is that a clear mathematical connection develops between Bird's variable hard-sphere model and that for the inverse-power potential.

Baganoff, D.↗

Computation of nonequilibrium shock layers for the comet sample return vehicles

This paper contains computational results for the flow around the body of the 'Rosetta' spacecraft. The flow is computed for the predicted trajectory point of maximum heating, using a Navier-Stokes solver coupled to the chemical kinetics. The calculations are performed for catalytic and non-catalytic boundary conditions at the wall, and with a systematic grid sensitivity study. The calculations verify some of the assumptions made in an early study, and predict the location of peak convective heating.

Cambier, Jean-Luc↗

A Performance Portable, Fully Implicit Landau Collision Operator with Batched Linear Solvers

Modern accelerators use hierarchical parallel programming models that enable massive multithreading within a processing element (PE), with multiple PEs per device driven by traditional processes. Batching is a technique for exposing PE-level parallelism in algorithms that have traditionally run on MPI processes or multiple threads within a single process. Opportunities for batching arise in, for example, kinetic discretizations of magnetized plasmas where collisions are advanced in velocity space at each spatial point independently. This paper builds on previous work on a high-performance, fully nonlinear, Landau collision operator by batching the linear solver, as well as batching the spatial point problems and adding new support for multiple grids for multiscale, multispecies problems. An anisotropic relaxation verification test that agrees well with previously published results and analytical models is presented. The performance results from NVIDIA A100 and AMD MI250X nodes are presented with hardware utilization analysis for each architecture. Finally, the entire implicit Landau operator time advance is implemented in Kokkos for performance portability, running entirely on the device and is available in the PETSc numerical library.

97 MATHEMATICS AND COMPUTING↗