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DOE OSTI2024

Artificial correlation heating in PIC simulations

The Particle-in-Cell (PIC) method, a cornerstone in plasma modeling, is widely employed for its ability to simulate kinetic phenomena in device-scale domains. Part of what makes this possible is that computational macroparticles represent many physical particles. It converges under certain constraints, including a grid spacing that resolves the Debye length and a time step small enough to respect the Courant–Friedrichs–Lewy condition and plasma frequency stability limit. Here, we introduce a new constraint necessary to avoid Artificial Correlation Heating (ACH). This requires that the macroparticle coupling strength be smaller than one, Γ ω < 1, where Γ ω ≡ Γω 2/3 ⁠, Γ = Z 2 e 2 /(4πε 0 ak B T) is the physical coupling strength, and w is the macroparticle weight. This is particularly relevant to 3D simulations of dense plasmas, which are becoming common with modern computing power. If this condition is violated, the finite macroparticle weight artificially enhances the coupling strength and causes the plasma to heat until the macroparticle coupling strength is near unity, depending on the grid resolution. A comprehensive model of ACH is developed that incorporates electron density, temperature, macroparticle weight, and grid resolution. It is then tested using PIC simulations, delineating the boundaries of the method's applicability and offering a predictive framework for ACH. Moreover, the research explores a runaway heating process induced by ACH in the presence of ionization, which can lead to numerical instability. A conclusion of this study is that the onset of ACH can impose a more stringent constraint on the macroparticle weight and average number of macroparticles per cell than what is typically expected, particularly in 3D simulations of dense plasmas.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗

DOE OSTI2024

Modeling prebiotic chemistries with quantum accuracy at classical costs

Molecular Dynamics (MD) simulations using classical force-fields are commonly employed in numerous scientific investigations. However, many natural processes involve bond breaking and quantum forces. This complexity is compounded by the presence of multiple competing length and timescales. For example, accurately modeling the thermodynamics and dynamics of a chemical reaction requires accounting for the concerted movements of numerous solvent molecules and ions with their own fast or slow timescales. While widely used static Density Functional Theory (DFT) calculations at 0 temperature can be beneficial for such investigations, they do not account for dynamics, and lack precision in describing the molecular environments. They particularly fail at correct, rigorous treatments of finite-temperature fluctuations, and thus generalization to experimentally relevant conditions. In PNAS Benayad et al develop a scalable, generalizable approach for designing Neural Network Potentials (NNPs) that can handle chemical reactivity in solvated systems with quantum accuracy at classical costs. Specifically, they study phosphoester bond formation and rupture, which is fundamentally relevant to the Phosphorus-Oxygen bond formation central to life, and especially for the RNA world hypothesis. The framework developed here has the potential to generalize to different chemical reactions of energy and biological relevance.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2025

Simulations of the fault current limiting operation of a long-length REBCO CORC ® superconducting cable cooled by helium gas

Conductor-on-round-core (CORC®) cables composed of rare-earth-barium-copper-oxide high-temperature superconducting (HTS) tapes are of great interest for power transmission applications due to their many advantages such as high power density, light weight, and low loss. Closed circulation loops of cryogenic helium gas can be used to cool HTS cables down to low temperatures to significantly improve their current-carrying capacity. Coupled circuit-electromagnetic-thermal finite element simulations implemented in the COMSOL Multiphysics package were developed, validated, and then used for simulating the fault current limiting (FCL) performance and the cooling processes of an 8-layer CORC® cable cooled with a flow of cryogenic helium gas. In the simulations, the temperature dependence of the electrical and thermal properties of all component materials is implemented for improved accuracy. To overcome computational challenges caused by the considerable difference in geometrical scales (i.e. few-µm-thick HTS layers versus 10 m-long HTS cable), the model is divided into two separate simulations. The first simulation is performed on the transverse cross-section of the cable to calculate the electric field, heating power and temperature rise in each component of a CORC® cable during FCL operation. The heating power calculated in the first simulation is transferred to the second model to simulate the cooling of a 10 m-long cable after the fault is cleared. The effect of the helium gas flow rate on the cooling process is also investigated to develop strategic approaches for optimizing cooling systems for HTS cables with FCL capability. The simulations indicated that a 40 ms fault with a voltage drop of 20 V m −1 along the cable can result in a temperature increase from 60 K to about 165 K inside the cable, and it takes about 500 s to cool the cable back to nearly 60 K with a flow of cold helium gas at a rate of 5 g s −1 .

24 POWER TRANSMISSION AND DISTRIBUTION↗

DOE OSTI2022

Generalized design principles for hydrodynamic electron transport in anisotropic metals

Interactions of charge carriers with lattice vibrations, or phonons, play a critical role in unconventional electronic transport of metals and semimetals. Recent observations of phonon-mediated collective electron flow in bulk semimetals, termed electron hydrodynamics, present new opportunities in the search for strong electron-electron interactions in high carrier density materials. Here we present the general transport signatures of such a second-order scattering mechanism, along with analytical limits at the Eliashberg level of theory. We study electronic transport, using ab initio calculations, in finite-size channels of semimetallic ZrSiS and TaAs 2 with and without topological band crossings, respectively. The order of magnitude separation between momentum-relaxing and momentum-conserving scattering length scales across a wide temperature range make both of them promising candidates for further experimental observation of electron hydrodynamics. More generally, our calculations suggest that the hydrodynamic transport regime does not, to first order, rely on the topological nature of the bands. Finally, we discuss general design principles guiding future search for hydrodynamic candidates, based on the analytical formulation and our ab initio predictions. Further, we find that systems with strong electron-phonon interactions, reduced electronic phase space, and suppressed phonon-phonon scattering at temperatures of interest are likely to feature hydrodynamic electron transport. We predict that layered and/or anisotropic semimetals composed of half-filled d shells and light group V/VI elements with lower crystal symmetry are promising candidates to observe hydrodynamic phenomena in the future.

36 MATERIALS SCIENCE↗

NASA NTRS1987

Navier-Stokes computations of prolate spheroids at angle of attack

Three-dimensional viscous flow calculations are made for a 6:1 prolate spheroid at conditions for which detailed experimental data are available. The computations are made with two finite-volume algorithms for the compressible Navier-Stokes equations, one using central differencing for the convective and pressure terms and the other using an upwind-biased flux-difference-splitting approach. The effects of grid density and artificial dissipation on the accuracy of the numerical results are included. Generally good agreement of the computations with the experimental results is obtained over a range of Reynolds numbers and angles-of-attack, up to 30 deg, although the results at lower Reynolds numbers are sensitive to the assumed transition location.

Vatsa, V. N.↗

NASA NTRS1988

Numerical simulation of nonaxisymmetric adiabatic accretion flow

The hydrodynamics of gas flow past a finite-sized gravitating central object is studied in the adiabatic approximation in two spatial dimensions. The flow morphology is shown to depend on the ratio (epsilon) of the axisymmetric accretion radius to the length scale of the density variation. For small to intermediate epsilon values the flows are highly time dependent, and for large epsilon values a quasi-steady state is obtained.

Fryxell, B. A.↗

NASA NTRS1992

Numerical study of the small scale structures in Boussinesq convection

Two-dimensional Boussinesq convection is studied numerically using two different methods: a filtered pseudospectral method and a high order accurate Essentially Nonoscillatory (ENO) scheme. The issue whether finite time singularity occurs for initially smooth flows is investigated. The numerical results suggest that the collapse of the bubble cap is unlikely to occur in resolved calculations. The strain rate corresponding to the intensification of the density gradient across the front saturates at the bubble cap. We also found that the cascade of energy to small scales is dominated by the formulation of thin and sharp fronts across which density jumps.

Weinan, E.↗

NASA NTRS1993

Performance assessment of low pressure nuclear thermal propulsion

An increase in Isp for nuclear thermal propulsion systems is desirable for reducing the propellant requirements and cost of future applications, such as the Mars Transfer Vehicle. Several previous design studies have suggested that the Isp could be increased substantially with hydrogen dissociation/recombination. Hydrogen molecules (H2), at high temperatures and low pressures, will dissociate to monatomic hydrogen (H). The reverse process (i.e., formation of H2 from H) is exothermic. The exothermic energy in a nozzle increases the kinetic energy and therefore, increases the Isp. The low pressure nuclear thermal propulsion system (LPNTP) system is expected to maximize the hydrogen dissociation/recombination and Isp by operating at high chamber temperatures and low chamber pressures. The process involves hydrogen flow through a high temperature, low pressure fission reactor, and out a nozzle. The high temperature (approximately 3000 K) of the hydrogen in the reactor is limited by the temperature limits of the reactor material. The minimum chamber pressure is about 1 atm because lower pressures decrease the engines thrust to weight ratio below acceptable limits. This study assumes that hydrogen leaves the reactor and enters the nozzle at the 3000 K equilibrium dissociation level. Hydrogen dissociation in the reactor does not affect LPNTP performance like dissociation in traditional chemical propulsion systems, because energy from the reactor resupplies energy lost due to hydrogen dissociation. Recombination takes place in the nozzle due primarily to a drop in temperature as the Mach number increases. However, as the Mach number increases beyond the nozzle throat, the static pressure and density of the flow decreases and minimizes the recombination. The ideal LPNTP Isp at 3000 K and 10 psia is 1160 seconds due to the added energy from fast recombination rates. The actual Isp depends on the finite kinetic reaction rates which affect the amount of monatomic hydrogen recombination before the flow exits the nozzle. A LPNTP system has other technical issues (e.g. flow instability and two-phase flow) besides hydrogen dissociation/recombination which affect the systems practicality. In this study, only the effects of hydrogen dissociation/recombination are examined.

Gerrish, Harrold P., Jr.↗

NASA NTRS1994

Characteristics of the field-aligned current system in the nighttime sector during auroral substorms

Fujii et al. (1994) obtained characteristics of the electrodynamic parameters, that is, field-aligned currents, electric fields, and electron precipitation, which are associted with auroral substorm events in the nighttime sector, through a unique analysis that places the ionospheric measurements of these parameters into the context of a generic substorm determined from global auroral images. In this paper we investigate in considerably more detail the characteristics of the field-aligned currents using data from the same set of passes as the previuos study. We show for the first time that the net upward field-aligned currents throughout the surge and surge horn are sufficient to account for most if not all of the converging currents of the auroral electrojets. Current densities are largest in the surge and surge horn. Current region continuity does not appear to exist across the substorm bulge region. Much of the auroral substorm field-aligned current is composed of filamentary currents and finite current segments at large angles to each other. The westward electrojet may contain large gradients in intensity both in local time and latitude due to sets of localized field-aligned currents. The net downward current for several hours to the west of the surge is insufficient to account for the eastward electrojet, consistent with the concept that this electrojet originates primarily on the dayside. Our pattern of field-aligned currents associated with the surge has common features and also differs significantly from the patterns previously derived from data from radars and ground-based magnetometer arrays. Our pattern is considerably more complex, probably due to the much higher resolution in latitude of the satellite data. It is also larger in area, since our average substorm is much larger than those pertaining to the previous patterns, giving a substorm wedge considerably wider than that obtained from the radar and array data.

Hoffman, R. A.↗

DOE OSTI2024

Scalable and compact magnetocaloric heat pump technology

Magnetocaloric heat pumping (MCHP) promises to be more efficient than traditional vapor compression while also eliminating the deleterious effects of gaseous refrigerants. While MCHP devices have shown the temperature spans and efficiencies needed for different heating and cooling applications, they struggle to become commercially viable due to their large size and mass, and resultant high cost. This paper evaluates a baseline MCHP device and explores methods to boost its system power density (SPD). The key components of the baseline system are the gadolinium packed-particle bed active magnetic regenerator (AMR) and a magnetic source composed of permanent magnets and high permeability magnetic steel. To enhance the SPD, the paper evaluates maximizing the AMR volume, opting for first-order magnetocaloric materials, optimizing the magnet and AMR geometry, and reducing the size of magnets and magnetic steel parts. At larger thermal powers, increasing the AMR diameter and the number of magnetic poles were evaluated. Using finite element models, solid models, and estimates of magnetocaloric material performance, thermal powers ranging from 37 W to 44 kW at a nominal 10 K temperature span were projected, and SPD was estimated to improve from 6 W/kg to 81 W/kg. Neglecting end effects, an upper limit of 114 W/g is estimated. Compared to SPD of off-the-shelf compressors with similar environment temperatures, MCHP power density using gadolinium is competitive up to roughly 200 W of cooling power. This is extended to 1 kW when using LaFeSi alloys and up to 3 kW in the limiting case. In conclusion, these results indicate that the performance and mass of MCHP can match that of compressors, which is a critical step toward cost-competitive magnetocaloric technology.

42 ENGINEERING↗

DOE OSTI2022

Nonequilibrium DMFT + CPA for correlated disordered systems

We present a solution for the nonequilibrium dynamics of an interacting disordered system. The approach adapts the combination of the equilibrium dynamical mean-field theory and the equilibrium coherent potential approximation methods to the nonequilibrium many-body formalism, using the Kadanoff-Baym-Keldysh complex time contour, for the dynamics of interacting disordered systems away from equilibrium. We use our time domain solution to obtain the equilibrium density of states of the disordered interacting system described by the Anderson-Hubbard model, bypassing the necessity for the cumbersome analytical continuation process. We further apply the nonequilibrium solution to the interaction quench problem for an isolated disordered system. Here, the interaction is abruptly changed from zero (noninteracting system) to another constant (finite) value at which it is subsequently kept. We observe via the time dependence of the potential, kinetic, and total energies the effect of disorder on the relaxation of the system as a function of final interaction strength. Finally, the real-time approach has the potential to shed light on the fundamental role of disorder in the nonequilibrium dynamics of interacting quantum systems.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗

DOE OSTI2020

Comparison of Thermal Management Approaches for Integrated Traction Drives in Electric Vehicles

The continuous push to increase power densities of electric vehicle (EV) traction drive systems necessitates combining electric motor and power electronics into one unit. A single, compact traction drive unit with fewer interconnecting components also facilitates fast, automated assembly of electric vehicles, driving production costs down and enabling wider adoption of EVs. There are a number of challenges associated with the integration of power electronics with the electric machine, including thermal management of the combined traction drive system. However, one important benefit of integration from the thermal management system perspective is the potential for using a single fluid loop instead of two separate cooling systems for the electric machine and the power electronics/inverter. This paper reviews several integration approaches and, employing finite element analysis (FEA), compares thermal management solutions for the combined electric machine and power electronics systems. Namely, three different scenarios are modeled: (1) independent component (motor and power electronics) cooling, which is compared to the combined cooling system approach for (2) radially and (3) axially integrated power electronics modules into the motor enclosure. Temperature distributions for selected thermal loads and thermal resistances from the key heat-generating components to the cooling fluid are compared for each scenario.

47 OTHER INSTRUMENTATION↗

DOE OSTI2022

High‐Pressure and High‐Temperature Single‐Crystal Elasticity of Cr‐Pyrope: Implications for the Density and Seismic Velocity of Subcontinental Lithospheric Mantle

Abstract Single‐crystal X‐ray diffraction and Brillouin spectroscopy experiments were performed on a natural Cr‐pyrope (Prp 71.0 Alm 12.6 Sps 0.7 Grs 3.5 Uvr 12.2 ) at high pressure and high temperature up to 11.0 GPa and 800 K. Fitting the collected data to the third‐order finite strain equation yields bulk modulus ( K S 0 ), shear modulus ( G 0 ), their pressure ((∂ K S /∂ P ) T and (∂ G /∂ P ) T ) and temperature (( ∂K S /∂T ) P and ( ∂G/∂T ) P ) derivatives, K S 0 = 167.7(8) GPa, G 0 = 91.5(5) GPa, (∂ K S /∂ P ) T = 4.3(1), (∂ G /∂ P ) T = 1.4(1), ( ∂K S /∂T ) P = − 0.0175(1) GPa/K and ( ∂G/∂T ) P = − 0.0073(1) GPa/K. Using the obtained results, we examined whether the elastic properties of the Cr‐pyrope can be accurately calculated from those of endmembers including pyrope, almandine, grossular, and uvarovite assuming a linear relationship between elastic properties and composition (end‐member model). The results indicate that the end‐member model provides a sufficient approximation for the elastic properties of Cr‐pyrope in calculating the density and velocity of the subcontinental lithospheric mantle (SCLM). We modeled the densities and velocities of three typical types of SCLM (Archon, Proton, and Tecton) in order to investigate how the variation of chemical composition influences the SCLM. We obtained that the compositional change from the Archon to the Tecton increases the density of the SCLM significantly, which can be an important prerequisite for SCLM delamination. However, the compositional variation only slightly changes the velocity of the SCLM and the change is within the uncertainty of the calculation. Moreover, in comparison to the velocity, ρ / V P and ρ / V S are much more sensitive to the compositional change of the SCLM.

Xu, Jingui↗

DOE OSTI2020

In situ measurement and modelling of the growth and length scale of twins in α -uranium

Twinning is an important deformation mechanism in crystalline materials. Twins nucleate, then grow, forming a discrete pattern of deformation bands with a certain thickness. The mechanism for twin growth is not completely understood. We present a simple phase field model which captures the physics of twin growth and reproduces the details observed during in situ electron backscatter diffraction experiments on α-uranium. The interaction between residual dislocations at twin interfaces and mobile dislocations in untwinned regions increases the stress needed for twin growth. This is described by a nonlocal term in the proposed constitutive equations: the nucleation stress of a twin increases proportionally to the twin phase field in a neighborhood. Competition between slip and twinning favors the nucleation of a new twin rather than the growth of a preexisting twin. The phase field model is coupled with a crystal plasticity finite element solver that includes the plastic deformation due to twinning. Simulations are able to reproduce the number of twins and their thicknesses as a function of the strain observed during in situ electron backscatter diffraction experiments. The stress-strain curve is also reproduced. This comparison allows the values of the nucleation stress and the interaction strength between residual and mobile dislocations to be found. It also gives an estimation of the density of residual dislocations that is consistent with the observed twin thickness. Finally, this model can be applied to understand microstructural effects in materials using twinning as a strengthening mechanism.

36 MATERIALS SCIENCE↗

NASA NTRS1995

Protostellar Collapse with a Shock

We reexamine both numerically and analytically the collapse of the singular isothermal sphere in the context of low-mass star formation. We consider the case where the onset of collapse is initiated by some arbitrary process which is accompanied by a central output of either heat or kinetic energy. We find two classes of numerical solutions describing this manner of collapse. The first approaches in time the expansion wave solution of Shu, while the second class is characterized by an ever-decreasing central accretion rate and the presence of an outwardly propagating weak shock. The collapse solution which represents the dividing case between these two classes is determined analytically by a similarity analysis. This solution shares with the expansion wave solution the properties that the gas remains stationary with an r(exp -2) density profile at large radius and that, at small radius, the gas free-falls onto a nascent core at a constant rate which depends only on the isothermal sound speed. This accretion rate is a factor of approx. 0.1 that predicted by the expansion wave solution. This reduction is due in part to the presence of a weak shock which propagates outward at 1.26 times the sound speed. Gas in the postshock region first moves out subsonically but is then decelerated and begins to collapse. The existence of two classes of numerical collapse solutions is explained in terms of the instability to radial perturbations of the analytic solution. Collapse occurring in the manner described by some of our solutions would eventually unbind a finite-sized core. However, this does not constitute a violation of the instability properties of the singular isothermal sphere which is unstable both to collapse and to expansion. To emphasize this, we consider a purely expanding solution for isothermal spheres. This solution is found to be self-similar and results in a uniform density core in the central regions of the gas. Our solutions may be relevant to the 'luminosity' problem of protostellar cores since the predicted central accretion rates are significantly reduced relative to that of the expansion wave solution. Furthermore, our calculations indicate that star-forming cloud cores are not very tightly bound and that modest disturbances can easily result in both termination of infall and dispersal of unaccreted material.

Tsai, John C.↗

NASA NTRS1995

Protostellar Collapse with a Shock

We reexamine both numerically and analytically the collapse of the singular isothermal sphere in the context of low-mass star formation. We consider the case where the onset of collapse is initiated by some arbitrary process which is accompanied by a central output of either heat or kinetic energy. We find two classes of numerical solutions describing this manner of collapse. The first approaches in time the expansion wave solution of Shu, while the second class is characterized by an ever-decreasing central accretion rate and the presence of an outwardly propagating weak shock. The collapse solution which represents the dividing case between these two classes is determined analytically by a similarity analysis. This solution shares with the expansion wave solution the properties that the gas remains stationary with an r(sup -2) density profile at large radius and that, at small radius, the gas free-falls onto a nascent core at a constant rate which depends only on the isothermal sound speed. This accretion rate is a factor of approx. 0.1 that predicted by the expansion wave solution. This reduction is due in part to the presence of a weak shock which propagates outward at 1.26 times the sound speed. Gas in the postshock region first moves out subsonically but is then decelerated and begins to collapse. The existence of two classes of numerical collapse solutions is explained in terms of the instability to radial perturbations of the analytic solution. Collapse occurring in the manner described by some of our solutions would eventually unbind a finite-sized core. However, this does not constitute a violation of the instability properties of the singular isothermal sphere which is unstable both to collapse and to expansion. To emphasize this, we consider a purely expanding solution for isothermal spheres. This solution is found to be self-similar and results in a uniform density core in the central regions of the gas. Our solutions may be relevant to the 'luminosity' problem of protostellar cores since the predicted central accretion rates are significantly reduced relative to that of the expansion wave solution. Furthermore, our calculations indicate that star-forming cloud cores are not very tightly bound and that modest disturbances can easily result in both termination of infall and dispersal of unaccreted material.

Tsai, John C.↗

DOE OSTI2020

Graphite-Embedded High-Performance Insulated Metal Substrate for Wide-Bandgap Power Modules

Emerging wide-bandgap (WBG) semiconductor devices such as silicon carbide (SiC) metal–oxide semiconductor field-effect transistors (MOSFETs) and gallium nitride high-electron-mobility transistors can handle high power in reduced semiconductor areas better than conventional Si-based devices owing to superior material properties. With increased power loss density in a WBG-based converter and reduced die size in power modules, thermal management of power devices must be optimized for high performance. Here, we present a graphite-embedded insulated metal substrate (thermally-annealed-pyrolytic-graphite-embedded insulated metal substrate—IMSwTPG) designed for WBG power modules. Theoretical thermal performance analysis of graphite-embedded metal cores is presented, with design details for IMSwTPG with embedded graphite to replace a direct-bonded copper (DBC) substrate. The proposed IMSwTPG is compared with an aluminum nitride-based DBC substrate using finite-element thermal analysis for steady-state and transient thermal performance. The solutions’ thermal performances are compared under different coolant temperature and thermal loading conditions, and the proposed substrate's electrical performance is validated with static and dynamic characterization. Using graphite-embedded substrates, junction-to-case thermal resistance of SiC MOSFETs can be reduced up to 17%, and device current density can be increased by 10%, regardless of the thermal management strategy used to cool the substrate. Reduced transient thermal impedance of up to 40% of dies owing to increased heat capacity is validated in transient thermal simulations and experiments. The half-bridge power module's electrical performance is evaluated for on -state resistance, switching performance, and switching loss at three junction temperature conditions. The proposed substrate solution has minimal impact on conduction and switching performance of SiC MOSFETs.

42 ENGINEERING↗

NASA NTRS2004

Backscattering enhancement with a finite beam width for millimeter - wavelength weather radars

Backscattering enhancement from random hydrometeors should increase as wavelengths of radars reach millimeter regions. For 95 GHz radars, the reflectivity of backscattering is expected to increase by 2 dB, due to multiple scattering including backscattering enhancement, for water droplets of diameter of 1 mm with a density of 5×103 m−3. Previous theoretical studies of backscattering enhancement considered infinitely extending plane waves. In this paper, we expand the theory to spherical waves with a Gaussian antenna pattern, including depolarizing effects. While the differences from the plane wave results are not great when the optical thickness is small, as the latter increases the differences become significant, and essentially depend on the ratio of radar footprint radius to the mean free path of hydrometeors. In this regime, for a radar footprint that is smaller than the mean free path, the backscattering-enhancement reflectivity corresponding to spherical waves is significantly less pronounced than in the case of the plane wave theory. Hence this reduction factor must be taken into account when analyzing radar reflectivity factors for use in remote sensing applications.

Im, Eastwood↗