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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Multivalent interactions between CsoS2 and Rubisco mediate α-carboxysome formation

Carboxysomes are bacterial microcompartments that function as the centerpiece of the bacterial CO 2 -concentrating mechanism by facilitating high CO 2 concentrations near the carboxylase Rubisco. The carboxysome self-assembles from thousands of individual proteins into icosahedral-like particles with a dense enzyme cargo encapsulated within a proteinaceous shell. In the case of the α-carboxysome, there is little molecular insight into protein–protein interactions that drive the assembly process. In this work, studies on the α-carboxysome from Halothiobacillus neapolitanus demonstrate that Rubisco interacts with the N terminus of CsoS2, a multivalent, intrinsically disordered protein. X-ray structural analysis of the CsoS2 interaction motif bound to Rubisco reveals a series of conserved electrostatic interactions that are only made with properly assembled hexadecameric Rubisco. Although biophysical measurements indicate that this single interaction is weak, its implicit multivalency induces high-affinity binding through avidity. Taken together, our results indicate that CsoS2 acts as an interaction hub to condense Rubisco and enable efficient α-carboxysome formation.

59 BASIC BIOLOGICAL SCIENCES↗
NASA NTRS2016

Impact of Flight Enthalpy, Fuel Simulant, and Chemical Reactions on the Mixing Characteristics of Several Injectors at Hypervelocity Flow Conditions

The high total temperatures or total enthalpies required to duplicate the high-speed flight conditions in ground experiments often place stringent requirements on the material selection and cooling needs for the test articles and intrusive flow diagnostic equipment. Furthermore, for internal flows, these conditions often complicate the use of nonintrusive diagnostics that need optical access to the test section and interior portions of the flowpath. Because of the technical challenges and increased costs associated with experimentation at high values of total enthalpy, an attempt is often made to reduce it. This is the case for the Enhanced Injection and Mixing Project (EIMP) currently underway in the Arc-Heated Scramjet Test Facility at the NASA Langley Research Center. The EIMP aims to investigate supersonic combustion ramjet (scramjet) fuel injection and mixing physics, improve the understanding of underlying physical processes, and develop enhancement strategies and functional relationships between mixing performance and losses relevant to flight Mach numbers greater than 8. The experiments will consider a "direct-connect" approach and utilize a Mach 6 nozzle to simulate the combustor entrance flow of a scramjet engine. However, while the value of the Mach number is matched to that expected at the combustor entrance in flight, the maximum value of the total enthalpy for these experiments is limited by the thermal-structural limits of the uncooled experimental hardware. Furthermore, the fuel simulant is helium, not hydrogen. The use of "cold" flows and non-reacting mixtures of fuel simulants for mixing experiments is not new and has been extensively utilized as a screening technique for scramjet fuel injectors. In this study, Reynolds-averaged simulations are utilized (RAS) to systematically verify the implicit assumptions used by the EIMP. This is accomplished by first performing RAS of mixing for two injector configurations at planned nominal experimental conditions. The mixing parameters of interest, such as mixing efficiency and total pressure recovery, are then computed and compared to the values obtained from RAS under the true enthalpy conditions and using helium and hydrogen. Finally, the impact of combustion on mixing, often deemed small enough to neglect at hypervelocity conditions, is assessed by comparing the results obtained from the hydrogen-fueled reacting and non-reacting RAS. For reacting flows, in addition to mixing efficiency and total pressure recovery, the combustion efficiency and thrust potential are also considered. In all of the simulations, the incoming air Mach number and the fuel-to-air ratio are the same, while the total pressure, total enthalpy, and the fuel simulant vary depending on the case considered. It is found that under some conditions the "cold" flow experiments are a good approximation of the flight.

Drozda, Tomasz G.↗
DOE OSTI2018

Non-Destructive Inspection Approach Using Ultrasound to Identify the Material State for Amorphous and Semi-Crystalline Materials

At present, there are many methods to identify the temperature and phase of a material using invasive techniques. However, most current methods require physical contact or implicit methods utilizing light reflectance of the specimen. In this paper, we present a nondestructive inspection method using ultrasonic wave technology that circumvents these disadvantages to identify phase change regions and infer the temperature state of a material. In the present study an experiment is performed to monitor the time of flight within a wax as it undergoes melting and the subsequent cooling. Results presented in this work show a clear relationship between a material’s speed of sound and its temperature. The phase change transition of the material is clear from the time of flight results, and in the case of the investigated material, this change in the material state occurs over a range of temperatures. The range of temperatures over which the wax material melts is readily identified by speed of sound represented as a function of material temperature. The melt temperature, obtained acoustically, is validated using Differential Scanning Calorimetry (DSC), which uses shifts in heat flow rates to identify phase transition temperature ranges. Lastly, the investigated ultrasonic NDE method has direct applications in many industries, including oil and gas, food and beverage, and polymer composites, in addition to many implications for future capabilities of nondestructive inspection of multi-phase materials.

36 MATERIALS SCIENCE↗
DOE OSTI2018

Electronic Origin and Kinetic Feasibility of the Lattice Oxygen Participation During the Oxygen Evolution Reaction on Perovskites

Density functional theory is employed to investigate the electronic origin and feasibility of surface lattice oxygen (O surf ) participation during the oxygen evolution reaction (OER) on perovskites. O surf participation occurs via the nonelectrochemical pathway in which adsorbed atomic oxygen (O*) diffuses from the transition-metal site to the oxygen site, and then O surf shifts out of the surface plane to react with O* to form O surf –O* and a surface oxygen vacancy. The different thermodynamic driving forces of O surf participation on LaMO 3-δ (M = Ni, Co, and Cu) are explained by the changes in the oxidation state of the transition-metal site throughout the reaction. We show that Osurf participation on LaNiO 3 cannot be hindered by Osurf protonation in the OER potential range. By including the coverage effect and utilizing the implicit solvent model, we finally show that lattice oxygen mechanism is more feasible than the conventional mechanism for OER on LaNiO 3 .

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2021

On a nonlocal Cahn–Hilliard model permitting sharp interfaces

A nonlocal Cahn–Hilliard model with a non-smooth potential of double-well obstacle type that promotes sharp interfaces in the solution is presented. To capture long-range interactions between particles, a nonlocal Ginzburg–Landau energy functional is defined which recovers the classical (local) model as the extent of nonlocal interactions vanish. In contrast to the local Cahn–Hilliard problem that always leads to diffuse interfaces, the proposed nonlocal model can lead to a strict separation into pure phases of the substance. In this work, the lack of smoothness of the potential is essential to guarantee the aforementioned sharp-interface property. Mathematically, this introduces additional inequality constraints that, in a weak formulation, lead to a coupled system of variational inequalities which at each time instance can be restated as a constrained optimization problem. We prove the well-posedness and regularity of the semi-discrete and continuous in time weak solutions, and derive the conditions under which pure phases are admitted. Moreover, we develop discretizations of the problem based on finite element methods and implicit–explicit time-stepping methods that can be realized efficiently. Finally, we illustrate our theoretical findings through several numerical experiments in one and two spatial dimensions that highlight the differences in features of local and nonlocal solutions and also the sharp interface properties of the nonlocal model.

97 MATHEMATICS AND COMPUTING↗
NASA NTRS2003

Development of a Dynamically Configurable, Object-Oriented Framework for Distributed, Multi-modal Computational Aerospace Systems Simulation: Second Year Progress Report

Mesh generation has long been recognized as a bottleneck in the CFD process. While much research on automating the volume mesh generation process have been relatively successful,these methods rely on appropriate initial surface triangulation to work properly. Surface discretization has been one of the least automated steps in computational simulation due to its dependence on implicitly defined CAD surfaces and curves. Differences in CAD peometry engines manifest themselves in discrepancies in their interpretation of the same entities. This lack of "good" geometry causes significant problems for mesh generators, requiring users to "repair" the CAD geometry before mesh generation. The problem is exacerbated when CAD geometry is translated to other forms (e.g., IGES )which do not include important topological and construction information in addition to entity geometry. One technique to avoid these problems is to access the CAD geometry directly from the mesh generating software, rather than through files. By accessing the geometry model (not a discretized version) in its native environment, t h s a proach avoids translation to a format which can deplete the model of topological information. Our approach to enable models developed in the Denali software environment to directly access CAD geometry and functions is through an Application Programming Interface (API) known as CAPRI. CAPRI provides a layer of indirection through which CAD-specific data may be accessed by an application program using CAD-system neutral C and FORTRAN language function calls. CAPRI supports a general set of CAD operations such as truth testing, geometry construction and entity queries.

Afjeh, Abdollah A.↗
NASA NTRS1954

Flame quenching by a variable-width rectangular-slot burner as a function of pressure for various propane-oxygen-nitrogen mixtures

Flame quenching by a variable-width rectangular-slot burner as a function of pressure for various propane-oxygen-nitrogen mixtures was investigated. It was found that for cold gas temperatures of 27 degrees C, pressures of 0.1 ro 1.0 atmosphere, and volumetric oxygen reactions of the oxidant of 0.17, 0.21, 0.30, 0.50, and 0.70, the relation between pressure p and quenching distance d is approximately given by d (unity) p (superscript -r) with r = 1, for equivalence ratios approximately equal to one. The quenching equation of Simon and Belles was tested. For equivalence ratios less than or equal to unity, this equation may by used, together with one empirical constant, to predict the observed quenching distance within 4.2 percent. The equation in it's present form does not appear to be suitable for values of the equivalence ratio greater than unity. A quantitative theoretical investigation has also been made of the error implicit in the assumption that flame quenching by plane parallel plates of infinite extent is equivalent to that of a rectangular burner. A curve is presented which relates the magnitude of this error to the length-to-width ratio of the rectangular burner.

COMBUSTION RESEARCH↗
DOE OSTI2023

Solvent Dynamics Are Critical to Understanding Carbon Dioxide Dissolution and Hydration in Water

Simulations of carbon dioxide (CO 2 ) in water may aid in understanding the impact of its accumulation in aquatic environments and help advance technologies for carbon capture and utilization (via, e.g., mineralization). Quantum mechanical (QM) simulations based on static molecular models with polarizable continuum solvation poorly reproduce the energetics of CO 2 hydration to form carbonic acid in water, independent of the level of QM theory employed. Only with density-functional-theory-based molecular dynamics and rare-event sampling, followed by energy corrections based on embedded correlated wavefunction theory (in conjunction with density functional embedding theory), can a close agreement between theory and experiment be achieved. Such multilevel simulations can serve as benchmarks for simpler, less costly models, giving insight into potential errors of the latter. The strong influence of sampling/averaging over dynamical solvent configurations on the energetics stems from the difference in polarity of both the transition state and product (both polar) versus the reactant (nonpolar). When a solute undergoes a change in polarity during reaction, affecting its interaction with the solvent, careful assessment of the energetic contribution of the solvent response to this change is critical. Here, we show that static models (without structural sampling) that incorporate three explicit water molecules can yield far superior results than models with more explicit water molecules because fewer water molecules yield less configurational artifacts. Static models intelligently incorporating both explicit (molecules directly participating in the reaction) and implicit solvation, along with a proper QM theory, e.g., CCSD(T) for closed-shell systems, can close the accuracy gap between static and dynamic models.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2018

Transport in Random Media With Inhomogeneous Mixing Statistics

The Levermore-Pomraning (LP) model has been investigated for use in implicit Monte Carlo (IMC) algorithms to describe thermal photon transport computations in stochastically mixed cells with material energy coupling. For purely absorbing non-emitting materials, the LP-model is known to predict the exact material averaged fluxes when the mixing statistics are Markovian. In the presence of scattering or reemmission, or if the mixing is non-Markovian, the LP-model is approximate and has greatly diminished accuracy for optically thick, highly scattering materials. Nevertheless, the model enables a robust extension of the simple atomic mix approximation to accommodate spatial correlation effects through well characterized parameters such as mean chord lengths. In this work, we construct exact analytical solutions of the LP-equations for piecewise constant spatial variation of the material chord lengths. It is not possible in general to obtain closed form solutions when the chord lengths are continuous functions of space, although we briefly examine special conditions under which this is feasible. However, by allowing an arbitrarily fine spatial segmentation of the medium it is possible to construct highly refined solutions to fit desired spatial chord length profiles. Material volume fractions that are consistent with the chord lengths are first constructed by solving the associated Chapmann-Kolmogorov equations and applied to obtain the material averaged fluxes in two settings: when the materials are purely absorbing, and when scattering is present in rod model geometry. Illustrative numerical results for the volume fractions and material averaged fluxes are obtained by implementing the algorithms in MATLAB for spatially linear and quadratic variations of the chord lengths.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
DOE OSTI2024

Dynamic and relativistic effects on Pt–Pt indirect spin–spin coupling in aqueous solution studied by ab initio molecular dynamics and two- vs four-component density functional NMR calculations

Treating 195Pt nuclear magnetic resonance parameters in solution remains a considerable challenge from a quantum chemistry point of view, requiring a high level of theory that simultaneously takes into account the relativistic effects, the dynamic treatment of the solvent–solute system, and the dynamic electron correlation. A combination of Car-Parrinello molecular dynamics (CPMD) and relativistic calculations based on two-component zeroth order regular approximation spin–orbit Kohn–Sham (2c-ZKS) and four-component Dirac–Kohn–Sham (4c-DKS) Hamiltonians is performed to address the solvent effect (water) on the conformational changes and JPtPt1 coupling. A series of bridged PtIII dinuclear complexes [L1–Pt2(NH3)4(Am)2–L2]n+ (Am = α–pyrrolidonate and pivalamidate; L = H2O, Cl−, and Br−) are studied. The computed Pt–Pt coupling is strongly dependent on the conformational dynamics of the complexes, which, in turn, is correlated with the trans influence among axial ligands and with the angle N–C–O from the bridging ligands. The J-coupling is decomposed in terms of dynamic contributions. The decomposition reveals that the vibrational and explicit solvation contributions reduce JPtPt1 of diaquo complexes (L1 = L2 = H2O) in comparison to the static gas-phase magnitude, whereas the implicit solvation and bulk contributions correspond to an increase in JPtPt1 in dihalo (L1 = L2 = X−) and aquahalo (L1 = H2O; L2 = X−) complexes. Relativistic treatment combined with CPMD shows that the 2c-ZKS Hamiltonian performs as well as 4c-DKS for the JPtPt1 coupling.

Chemistry↗
DOE OSTI2018

Liquid-Phase Modeling in Heterogeneous Catalysis

The notion that solvents can affect the chemical reactivity has been prevalent in the homogeneous catalysis community, going back as far as 1863.(1) Remarkable changes in reaction rate have been reported in the seminal work of Menschutkin, who demonstrated a change in reaction rate constant up to a factor of 700 as a function of the solvents employed for the reaction of triethylamine with ethyl iodide at 373 K.(2) It is well-known nowadays that solvents can affect the reaction rate, reaction mechanism, and selectivity of chemical reactions occurring in condensed phase. While solvent effects usually lead to changes in reaction rates of up to 3 orders of magnitude, rate increases of 9 orders of magnitude have been reported.(3, 4) In homogeneous metal catalysis such as hydroformylation, hydrogenation, and cross-coupling reactions, solvent effects have been studied systematically and exploited for industrial applications.(5) Substantial solvent effects have also been reported in heterogeneous catalysis for several hydrogenation,(6-9) oxidation,(10-12) and electrochemical reactions (where electric field effects lead in addition to an electric double layer(13-16)). However, in heterogeneous catalysis, systematic studies of solvation effects are rare, and solvent effects are generally not well understood. In this context, we note that liquid-phase processing is highly desirable for process cost reduction and high product selectivity for the heterogeneously catalyzed conversion of highly functionalized lignocellulosic biomass, because the feedstocks contain significant amounts of water, are produced in aqueous-phase environments, and reactant molecules are highly water-soluble, reactive, and thermally unstable.(17-19) Processing at relatively low temperatures in condensed phase has therefore the potential to (1) minimize undesirable thermal degradation reactions, (2) increase the targeted product selectivity, and (3) facilitate the product separation from excess water because reaction products often contain less oxygen and are therefore less hydrophilic than the feed streams.

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

Advancement of hybrid fluid-kinetic modeling for HEDP and ICF science

We report on the development progress of a hybrid fluid-kinetic code for simulating fluids and plasmas in a wide range of environments, such as laser–matter interactions, inertial confinement fusion, magnetic confinement fusion, and pulsed power. The suite of numerical tools under development utilizes heterogeneous computer architectures and leverages the benefits of particle–based simulation techniques. By working to combine the kinetic particle-in-cell (PIC) model with a particle-based fluid simulation technique, such as smoothed particle hydrodynamics, we are developing a flexible framework capable of accurately modeling complex flows within and between kinetic and fluid regimes. The TriForce code is under development as a C++ framework for parallel, 3D, particle-based, hybrid fluid-kinetic plasma simulations. The fluid half of TriForce will be based upon the meshless smoothed-particle-hydrodynamics (SPH) approach, well-suited for shear, mixing, and turbulence, whereas the kinetic half resembles a traditional particle-in-cell (PIC) code; other particle-based approaches to fluid modeling that do use a mesh are also possible to use and are under investigation. Maxwell’s electromagnetic field equations are solved either via explicit or implicit algorithms or approximated via resistive magnetohydrodynamics (MHD) using an Ohm’s law and resulting induction equation (extended MHD is under development). A primary goal of enabling direct comparisons, from the same code, between results from the variants of MHD and implicit electromagnetic solutions is to improve our fundamental understanding of systems with magnetic fields. The code is under development to recover results from both radiation-MHD and fully kinetic codes in those limits, and is continuing to be developed from other follow-on grants to operate in between where both descriptions may co-exist and interact. For certain applications, it is desired for a simulation to contain fluid ions and electrons as well as kinetic ions and electrons. Typically, it is too computationally intensive to model a full-scale ICF or HEDP experiment fully kinetically since many cycles are expended with very small time steps on modeling the fluid part of a material that is well treated by the fluid approximation. In this case, many traditional PIC particles can be replaced with a single fluid particle representing the thermal part of the distribution function, and there are fewer needed kinetic particles, which describe the non-thermal part and can be sub-cycled relative to the fluid particle advance. Furthermore, a pure fluid code may, depending on the problem, simply lack many physically important details that are beyond the scope of its reduced approximations and assumptions. In this report, we summarize the objectives achieved in the development of the collisional and kinetic half of the code, and the physics problems to which the code has been applied in the areas of advanced and innovative fusion concepts, pulsed power, and magneto-inertial fusion.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
NASA NTRS1992

Numerical Modeling of a Vortex Stabilized Arcjet

Arcjet thrusters are being actively considered for use in Earth orbit maneuvering applications. Experimental studies are currently the chief means of determining an optimal thruster configuration. Earlier numerical studies have failed to include all of the effects found in typical arcjets including complex geometries, viscosity, and swirling flow. Arcjet geometries are large area ratio converging nozzles with centerbodies in the subsonic portion of the nozzle. The nozzle walls serve as the anode while the centerbody functions as the cathode. Viscous effects are important because the Reynolds number, based on the throat radius, is typically less than 1,000. Experimental studies have shown that a swirl or circumferential velocity component stabilizes a constricted arc. This dissertation describes the equations governing flow through a constricted arcjet thruster. An assumption that the flowfield is in local thermodynamic equilibrium leads to a single fluid plasma temperature model. An order of magnitude analysis reveals the governing fluid mechanics equations are uncoupled from the electromagnetic field equations. A numerical method is developed to solve the governing fluid mechanics equations, the Thin Layer Navier-Stokes equations. A coordinate transformation is employed in deriving the governing equations to simplify the application of boundary conditions in complex geometries. An axisymmetric formulation is employed to include the swirl velocity component as well as the axial and radial velocity components. The numerical method is an implicit finite-volume technique and allows for large time steps to reach a converged steady-state solution. The inviscid fluxes are flux-split, and Gauss-Seidel line relaxation is used to accelerate convergence. Converging-diverging nozzles with exit-to-throat area ratios up to 100:1 and annular nozzles were examined. Quantities examined included Mach number and static wall pressure distributions, and oblique shock structures. As the level of swirl and viscosity in the flowfield increased the mass flow rate and thrust decreased. The technique was used to predict the flow through a typical arcjet thruster geometry. Results indicate swirl and viscosity play an important role in the complex geometry of an arcjet.

Pawlas, Gary E.↗
NASA NTRS1982

Computer program for solving laminar, transitional, or turbulent compressible boundary-layer equations for two-dimensional and axisymmetric flow

A numerical algorithm and computer program are presented for solving the laminar, transitional, or turbulent two dimensional or axisymmetric compressible boundary-layer equations for perfect-gas flows. The governing equations are solved by an iterative three-point implicit finite-difference procedure. The software, program VGBLP, is a modification of the approach presented in NASA TR R-368 and NASA TM X-2458, respectively. The major modifications are: (1) replacement of the fourth-order Runge-Kutta integration technique with a finite-difference procedure for numerically solving the equations required to initiate the parabolic marching procedure; (2) introduction of the Blottner variable-grid scheme; (3) implementation of an iteration scheme allowing the coupled system of equations to be converged to a specified accuracy level; and (4) inclusion of an iteration scheme for variable-entropy calculations. These modifications to the approach presented in NASA TR R-368 and NASA TM X-2458 yield a software package with high computational efficiency and flexibility. Turbulence-closure options include either two-layer eddy-viscosity or mixing-length models. Eddy conductivity is modeled as a function of eddy viscosity through a static turbulent Prandtl number formulation. Several options are provided for specifying the static turbulent Prandtl number. The transitional boundary layer is treated through a streamwise intermittency function which modifies the turbulence-closure model. This model is based on the probability distribution of turbulent spots and ranges from zero to unity for laminar and turbulent flow, respectively. Several test cases are presented as guides for potential users of the software.

Harris, J. E.↗
NASA NTRS1988

Primitive numerical simulation of circular Couette flow - Carrousel wind tunnel nonturbulent solutions

The azimuthal-invariant, three-dimensional cylindrical, incompressible Navier-Stokes equations are solved to steady state for a finite-length, physically realistic model. The numerical method relies on an alternating-direction implicit scheme that is formally second-order accurate in space and first-order accurate in time. The equations are linearized and uncoupled by evaluating variable coefficients at the previous time iteration. Wall grid clustering is provided by a Roberts transformation in radial and axial directions. A vorticity-velocity formulation is found to be preferable to a vorticity-streamfunction approach. Subject to no-slip, Dirichlet boundary conditions, except for the inner cylinder rotation velocity (impulsive start-up) and zero-flow initial conditions, nonturbulent solutions are obtained for sub- and supercritical Reynolds numbers of 100 to 400 for a finite geometry where R(outer)/R(inner) = 1.5, H/R(inner) = 0.73, and H/Delta-R = 1.5. An axially-stretched model solution is shown to asymptotically approach the one-dimensional analytic Couette solution at the cylinder midheight. Flowfield change from laminar to Taylor-vortex flow is discussed as a function of Reynolds number. Three-dimensional velocities, vorticity, and streamfunction are presented via two-dimensional graphs and three-dimensional surface and contour plots.

Hasiuk, Jan↗
DOE OSTI2012

GLOBAL SIMULATIONS OF ACCRETION DISKS. I. CONVERGENCE AND COMPARISONS WITH LOCAL MODELS

Grid-based magnetohydrodynamic (MHD) simulations have proven invaluable for the study of astrophysical accretion disks. However, the fact that angular momentum transport in disks is mediated by MHD turbulence (with structure down to very small scales) raises the concern that the properties of the modeled accretion disks are affected by the finite numerical resolution of the simulation. By implementing an orbital advection algorithm into the Athena code in cylindrical geometry, we have performed a set of global (but unstratified) Newtonian disk simulations extending up to resolutions previously unattained. We study the convergence of these models as a function of spatial resolution and initial magnetic field geometry. The usual viscosity parameter ({alpha}) or the ratio of thermal-to-magnetic pressure ({beta}) is found to be a poor diagnostic of convergence, whereas the average tilt angle of the magnetic field in the (r, {phi})-plane is a very good diagnostic of convergence. We suggest that this is related to the saturation of the MHD turbulence via parasitic modes of the magnetorotational instability. Even in the case of zero-net magnetic flux, we conclude that our highest resolution simulations (with 32 zones and 64 zones per vertical scale height) have achieved convergence. Our global simulations reach resolutions comparable to those used in local, shearing-box models of MHD disk turbulence. We find that the saturation predictors derived from local simulations correspond well to the instantaneous correlations between local flux and stress found in our global simulations. However, the conservation of magnetic flux implicit in local models is not realized in our global disks. Thus, the magnetic connectivity of an accretion disk represents physics that is truly global and cannot be captured in any ab initio local model.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2024

Circumventing data imbalance in magnetic ground state data for magnetic moment predictions

Abstract Magnetic materials play a crucial role in the transition to more sustainable forms of energy and electric vehicles. There is an anticipated shortage in magnetic materials in the future, and as a result there is an urgent need to discover and design new magnetic materials. Computational magnetic material design using density functional theory is daunting because of the challenge in identifying magnetic ground states from a combinatorially large set of possibilities. Machine learning offers a path forward by enabling efficient surrogate models that can more readily enumerate these states, but there is a dearth of training data available, and what is available tends to be imbalanced with too much non-magnetic data. In this work we show that the discrete and previously tackled data imbalance that exists at the level of the magnetic ordering leads to an imbalanced continuous distribution with many zeros when the data is unraveled at the atomic magnetic moment level, which subsequently leads to models with low accuracy for magnetic properties. We mitigate this by using a two-part model framework. Our scheme is able to classify atoms into magnetic and non-magnetic with an F1 score and Matthew’s correlation coefficient (MCC) of ~91% and then to provide an implicit embedding representation that maps directly onto the magnitude of the magnetic moment with a mean absolute error of 0.1 μ B . Beyond screening for new magnetic materials, we demonstrate an additional practical use case of our scheme: the provision of good initial guesses for magnetic moments in first-principles electronic relaxations. Such initialization is shown to lead to faster convergence to configurations that lie closer to the ground state.

Computer Science↗
DOE OSTI2022

Resolution requirements for energy conservation in kinetic plasma simulations

The kinetic codes used to model the coupled dynamics of electromagnetic fields and charged particle transport have requirements for spatial, temporal, and charge resolution. These requirements may vary by the solution technique and scope of the problem. In this report, we investigate the resolution limits in the energy-conserving implicit particle-in-cell code CHICAGO. This report has the narrow aim of determining the maximum acceptable grid spacing for the dense plasmas generated in models of z-pinch target gases and power-flow electrode plasmas. In the 2D sample problem, the plasma drifts without external forces with velocity of 10 cm/µs. Simulations are scaled by plasma density to maintain uniform strides across the plasma and from the plasma to the boundaries. Additionally, the cloud-in-cell technique is used with 400 particles per cell and Δ t = 0.85× the Courant limit. For the linear cloud distribution, the criterion for conserving energy is Δ E/E tot < 0.01 for 50,000 time steps. The grid resolution is determined to crudely be Δx ≲ 3 l s , where l s is the electron collisionless skin depth. For the second-order cloud distribution the criterion is Δ E/E tot < 0.005 yielding Δx ≤ 15 l s . These scalings are functions of the chosen v d , Δ t , particles-per-cell, and number of steps.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗