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NASA NTRS1991

A shock-layer theory based on thirteen-moment equations and DSMC calculations of rarefied hypersonic flows

Grad's thirteen-moment equations are applied to the flow behind a bow shock under the formalism of a thin shock layer. Comparison of this version of the theory with Direct Simulation Monte Carlo calculations of flows about a flat plate at finite attack angle has lent support to the approach as a useful extension of the continuum model for studying translational nonequilibrium in the shock layer. This paper reassesses the physical basis and limitations of the development with additional calculations and comparisons. The streamline correlation principle, which allows transformation of the 13-moment based system to one based on the Navier-Stokes equations, is extended to a three-dimensional formulation. The development yields a strip theory for planar lifting surfaces at finite incidences. Examples reveal that the lift-to-drag ratio is little influenced by planform geometry and varies with altitudes according to a 'bridging function' determined by correlated two-dimensional calculations.

Cheng, H. K.↗

NASA NTRS2001

Prospects for Nuclear Electric Propulsion Using Closed-Cycle Magnetohydrodynamic Energy Conversion

Nuclear electric propulsion (NEP) has long been recognized as a major enabling technology for scientific and human exploration of the solar system, and it may conceivably form the basis of a cost-effective space transportation system suitable for space commerce. The chief technical obstacles to realizing this vision are the development of efficient, high-power (megawatt-class) electric thrusters and the development of low specific mass (less than 1 kg/kWe) power plants. Furthermore, comprehensive system analyses of multimegawatt class NEP systems are needed in order to critically assess mission capability and cost attributes. This Technical Publication addresses some of these concerns through a systematic examination of multimegawatt space power installations in which a gas-cooled nuclear reactor is used to drive a magnetohydrodynamic (MHD) generator in a closed-loop Brayton cycle. The primary motivation for considering MHD energy conversion is the ability to transfer energy out of a gas that is simply too hot for contact with any solid material. This has several intrinsic advantages including the ability to achieve high thermal efficiency and power density and the ability to reject heat at elevated temperatures. These attributes lead to a reduction in system specific mass below that obtainable with turbine-based systems, which have definite solid temperature limits for reliable operation. Here, the results of a thermodynamic cycle analysis are placed in context with a preliminary system analysis in order to converge on a design space that optimizes performance while remaining clearly within established bounds of engineering feasibility. MHD technology issues are discussed including the conceptual design of a nonequilibrium disk generator and opportunities for exploiting neutron-induced ionization mechanisms as a means of increasing electrical conductivity and enhancing performance and reliability. The results are then used to make a cursory examination of piloted Mars missions during the 2018 opportunity.

Litchford, R. J.↗

DOE OSTI2023

Magnetic frustration driven by conduction carrier blocking in Nd 2 Co 0.85 Si 2.88

The intermetallic compound Nd 2 Co 0.85 Si 2.88 having a triangular lattice could be synthesized in single phase only with defect crystal structure. Investigation through different experimental techniques indicate the presence of two magnetic transitions in the system. As verified experimentally and theoretically, the high-temperature transition $T_H$ ~ 140 K is associated with the development of ferromagnetic interaction between itinerant Co moments, whereas the low-temperature transition at $T_L$ ~ 6.5 K is due to the coupling among Nd–4$\textit{f}$ and Co–3$\textit{d}$ moments, which is antiferromagnetic in nature. Detailed studies of temperature-dependent dc magnetic susceptibility, field dependence of isothermal magnetization, nonequilibrium dynamical behavior, viz., magnetic relaxation, aging effect, magnetic-memory effect, and temperature dependence of heat capacity, along with density functional theory (DFT) calculations, suggest that the ground state is magnetically frustrated spin glass in nature, having competing magnetic interactions of equivalent energies. DFT results further reveal that the 3$\textit{d}$/5$\textit{d}$-conduction carriers are blocked in the system and act as a barrier for the 4$\textit{f}$–4$\textit{f}$ RKKY interactions, resulting in spin frustration. Presence of vacancy defects in the crystal are also conducive to the spin frustration. This is an unique mechanism of magnetic frustration, not emphasized so far in any of the ternary $R_2TX_3$ ($\textit{R}$ = rare earth, $\textit{T}$ = transition elements, and $\textit{X}$ = Si, Ge, In) type compounds. Due to the competing character of the itinerant 3$\textit{d}$ and localized 4$\textit{f}$ moments, the compound exhibits anomalous field dependence of magnetic coercivity. Further, the system also exhibits a considerable magnetic entropy change of –Δ$S_M$ ~ 13.3 J/kg K with a relative cooling power (RCP) of 220 J/kg and adiabatic temperature change $ΔT_{\text{ad}}$ of 6 K for magnetic field change of 70 kOe.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗

DOE OSTI2021

Molecular Brush Surfactants: Versatile Emulsifiers for Stabilizing and Structuring Liquids

Using amphiphilic molecular brushes to stabilize emulsions usually requires the synthesis of specific side chains, which can be a time-consuming and difficult challenge to meet. By taking advantage of the electrostatic interactions between water-soluble molecular brushes and oil-soluble oligomeric ligands, here the in situ formation, assembly and jamming of molecular brush surfactants (MBSs) at the oil-water interface is described. With MBSs, stable emulsions including o/w, w/o and o/w/o can be easily prepared by varying the molar ratios of the molecular brushes to the ligands. Moreover, when jammed, the binding energy of MBSs at the interface is sufficiently strong to allow the stabilization of liquids in nonequilibrium shapes, i.e., structuring liquids, producing an elastic film at the interface with exceptional mechanical properties. These structured liquids have numerous potential applications, including chemical biphasic reactions, liquid electronics, and all-liquid biomimetic system.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

NASA NTRS1992

A hybrid multigrid technique for computing steady-state solutions to supersonic flows

Recently, Li and Sanders have introduced a class of finite difference schemes to approximate generally discontinuous solutions to hyperbolic systems of conservation laws. These equations have the form together with relevant boundary conditions. When modelling hypersonic spacecraft reentry, the differential equations above are frequently given by the compressible Euler equations coupled with a nonequilibrium chemistry model. For these applications, steady state solutions are often sought. Many tens (to hundreds) of super computer hours can be devoted to a single three space dimensional simulation. The primary difficulty is the inability to rapidly and reliably capture the steady state. In these notes, we demonstrate that a particular variant from the schemes presented can be combined with a particular multigrid approach to capture steady state solutions to the compressible Euler equations in one space dimension. We show that the rate of convergence to steady state coming from this multigrid implementation is vastly superior to the traditional approach of artificial time relaxation. Moreover, we demonstrate virtual grid independence. That is, the rate of convergence does not depend on the degree of spatial grid refinement.

Sanders, Richard↗

DOE OSTI2020

Hydrodynamic Interactions in Topologically Linked Ring Polymers.

Despite decades of interdisciplinary research on topologically linked ring polymers, their dynamics remain largely unstudied. These systems represent a major scientific challenge as they are often subject to both topological and hydrodynamic interactions (HI), which render dynamical solutions either mathematically intractable or computationally prohibitive. Here we circumvent these limitations by preaveraging the HI of linked rings. We show that the symmetry of ring polymers leads to a hydrodynamic decoupling of ring dynamics. This decoupling is valid even for nonideal polymers and nonequilibrium conditions. Physically, our findings suggest that the effects of topology and HI are nearly independent and do not act cooperatively to influence polymer dynamics. We use this result to develop highly efficient Brownian dynamics algorithms that offer enormous performance improvements over conventional methods and apply these algorithms to simulate catenated ring polymers at equilibrium, confirming the independence of topological effects and HI. The methods developed here can be used to study and simulate large systems of linked rings with HI, including kinetoplast DNA, Olympic gels, and poly[n]catenanes.

Rauscher, Phillip M.↗

DOE OSTI2020

Half-Integer Quantized Topological Response in Quasiperiodically Driven Quantum Systems

A spin strongly driven by two harmonic incommensurate drives can pump energy from one drive to the other at a quantized average rate, in close analogy with the quantum Hall effect. The pumping rate is a nonzero integer in the topological regime, while the trivial regime does not pump. The dynamical transition between the regimes is sharp in the zero-frequency limit and is characterized by a Dirac point in a synthetic band structure. We show that the pumping rate is half-integer quantized at the transition and present universal Kibble-Zurek scaling functions for energy transfer processes. Finally, our results adapt ideas from quantum phase transitions, quantum information, and topological band theory to nonequilibrium dynamics, and identify qubit experiments to observe the universal linear and nonlinear response of a Dirac point in synthetic dimensions.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗

NASA NTRS2014

Comparitive Study of High-Order Positivity-Preserving WENO Schemes

In gas dynamics and magnetohydrodynamics flows, physically, the density ρ and the pressure p should both be positive. In a standard conservative numerical scheme, however, the computed internal energy is The ideas of Zhang & Shu (2012) and Hu et al. (2012) precisely address the aforementioned issue. Zhang & Shu constructed a new conservative positivity-preserving procedure to preserve positive density and pressure for high-order Weighted Essentially Non-Oscillatory (WENO) schemes by the Lax-Friedrichs flux (WENO/LLF). In general, WENO/LLF is obtained by subtracting the kinetic energy from the total energy, resulting in a computed p that may be negative. Examples are problems in which the dominant energy is kinetic. Negative ρ may often emerge in computing blast waves. In such situations the computed eigenvalues of the Jacobian will become imaginary. Consequently, the initial value problem for the linearized system will be ill posed. This explains why failure of preserving positivity of density or pressure may cause blow-ups of the numerical algorithm. The adhoc methods in numerical strategy which modify the computed negative density and/or the computed negative pressure to be positive are neither a conservative cure nor a stable solution. Conservative positivity-preserving schemes are more appropriate for such flow problems. too dissipative for flows such as turbulence with strong shocks computed in direct numerical simulations (DNS) and large eddy simulations (LES). The new conservative positivity-preserving procedure proposed in Hu et al. (2012) can be used with any high-order shock-capturing scheme, including high-order WENO schemes using the Roe's flux (WENO/Roe). The goal of this study is to compare the results obtained by non-positivity-preserving methods with the recently developed positivity-preserving schemes for representative test cases. In particular the more di cult 3D Noh and Sedov problems are considered. These test cases are chosen because of the negative pressure/density most often exhibited by standard high-order shock-capturing schemes. The simulation of a hypersonic nonequilibrium viscous shock tube that is related to the NASA Electric Arc Shock Tube (EAST) is also included. EAST is a high-temperature and high Mach number viscous nonequilibrium ow consisting of 13 species. In addition, as most common shock-capturing schemes have been developed for problems without source terms, when applied to problems with nonlinear and/or sti source terms these methods can result in spurious solutions, even when solving a conservative system of equations with a conservative scheme. This kind of behavior can be observed even for a scalar case as well as for the case consisting of two species and one reaction.. This EAST example indicated that standard high-order shock-capturing methods exhibit instability of density/pressure in addition to grid-dependent discontinuity locations with insufficient grid points. The evaluation of these test cases is based on the stability of the numerical schemes together with the accuracy of the obtained solutions.

Schemes↗

DOE OSTI2025

Basin-Size Mapping: Prediction of Metastable Polymorph Synthesizability Across TaC–TaN Alloys

The sizes of the basins of attraction on the potential energy surface are helpful indicators in determining the experimental synthesizability of metastable phases. In principle, these basins can be controlled with changes in thermodynamic conditions such as composition, pressure, and surface energy. Herein, we use random structure sampling to computationally study how alloying smoothly perturbs basin of attraction sizes. The TaC 1-x N x pseudobinary is an ideal test system given the structural and polymorphic contrast of its parent compounds and their technological relevance as epitaxial substrates for Al 1-x Ga x N. While we find limited thermodynamic stability across all computationally observed phases, random structure sampling shows a significant composition region where the rocksalt basin dominates. As such, we predict the potential for the nonequilibrium synthesis of metastable rocksalt TaC 1-x N x alloys as substrates for Al 1-x Ga x N. At higher nitrogen concentrations, other low-energy metastable polymorphs emerge that continue to retain the hexagonal close packing suitable for III-N growth. Confidence in these trends was established through uncertainty quantification of the basin sizes and energy distributions; such analysis utilized the Beta and Dirichlet distributions. In conclusion, we also find (a) polymorph basin sizes can be rationalized in terms of energetic preferences for different coordination environments; and (b) basin sizes universally shrink with increasing nitrogen content, making the system more prone to amorphous growth.

36 MATERIALS SCIENCE↗

NASA NTRS1991

951 Gaspra - A pre-Galileo estimate of its surface evolution

An effort is made to quantitatively model the collisional environment and surface evolution of asteroid 951 Gaspra prior to the flyby of the Galileo spacecraft later this year. Gaspra's average intrinsic collisional probability is calculated to be 5.4 x 10 to the -18th/sq km per year with a root mean square impact velocity of 5.0 km/sec. The projectile population and impact strength for Gaspra are highly uncertain and a range of values is considered. Based on these models, Gaspra is unlikely to be a primordial object surviving from the beginning of the solar system. It is most likely a second or multiple generation fragment forming about 100 million yr ago. For a low impact flux, the crater size distribution directly reveals the size distribution of the impacting population. For a nonequilibrium surface, model-dependent isochrons for estimating the age of the surface are given. Lower limits are set by the model for Gaspra's age (about 1 billion yr) and flux for the case of a high impact flux producing an equilibrium surface.

Namiki, Noriyuki↗

NASA NTRS1992

NASA Ames's electric arc-driven shock tube facility and research on nonequilibrium phenomena in low density hypersonic flows

Basic requirements for a ground test facility simulating low density hypersonic flows are discussed. Such facilities should be able to produce shock velocities in the range of 10-17 km/sec in an initial pressure of 0.010 to 0.050 Torr. The facility should be equipped with diagnostics systems to be able to measure the emitted radiation, characteristic temperatures and populations in various energy levels. In the light of these requirements, NASA Ames's electric arc-driven low density shock tube facility is described and available experimental diagnostics systems and computational tools are discussed.

Sharma, Surendra P.↗

DOE OSTI2023

Effective dissipation rate in a Liouvillian-graph picture of high-temperature quantum hydrodynamics

At high temperature, generic strongly interacting spin systems are expected to display hydrodynamics: local transport of conserved quantities, governed by classical partial differential equations like the diffusion equation. I argue that the emergence of this dissipative long-wavelength dynamics from the system's unitary microscopic dynamics is controlled by the structure of the Liouvillian graph of the system's Hamiltonian, that is, the graph induced on Pauli strings by commutation with that Hamiltonian. The Liouvillian graph decomposes naturally into subgraphs of Pauli strings of constant diameter, and the coherent dynamics of these subgraphs determines the rate at which operator weight spreads to long operators. In conclusion, this argument provides a quantitative theory of the emergence of a dissipative effective dynamics from unitary microscopic dynamics; it also leads to an effective model with Hilbert space dimension linear in system size and exponential in the UV cutoff for diffusion.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗

NASA NTRS1971

Investigation of thermal protection systems effects on viscid and inviscid flow fields for manned entry systems

Procedures and methods for predicting aerothermodynamic heating to delta orbiter shuttle vehicles were reviewed. A number of approximate methods were found to be adequate for large scale parameter studies, but are considered inadequate for final design calculations. It is recommended that final design calculations be based on a computer code which accounts for nonequilibrium chemistry, streamline spreading, entropy swallowing, and turbulence. It is further recommended that this code be developed with the intent that it can be directly coupled with an exact inviscid flow field calculation when the latter becomes available. A nonsimilar, equilibrium chemistry computer code (BLIMP) was used to evaluate the effects of entropy swallowing, turbulence, and various three dimensional approximations. These solutions were compared with available wind tunnel data. It was found study that, for wind tunnel conditions, the effect of entropy swallowing and three dimensionality are small for laminar boundary layers but entropy swallowing causes a significant increase in turbulent heat transfer. However, it is noted that even small effects (say, 10-20%) may be important for the shuttle reusability concept.

Bartlett, E. P.↗

NASA NTRS2013

Comparative Study on High-Order Positivity-preserving WENO Schemes

In gas dynamics and magnetohydrodynamics flows, physically, the density and the pressure p should both be positive. In a standard conservative numerical scheme, however, the computed internal energy is obtained by subtracting the kinetic energy from the total energy, resulting in a computed p that may be negative. Examples are problems in which the dominant energy is kinetic. Negative may often emerge in computing blast waves. In such situations the computed eigenvalues of the Jacobian will become imaginary. Consequently, the initial value problem for the linearized system will be ill posed. This explains why failure of preserving positivity of density or pressure may cause blow-ups of the numerical algorithm. The adhoc methods in numerical strategy which modify the computed negative density and/or the computed negative pressure to be positive are neither a conservative cure nor a stable solution. Conservative positivity-preserving schemes are more appropriate for such flow problems. The ideas of Zhang & Shu (2012) and Hu et al. (2012) precisely address the aforementioned issue. Zhang & Shu constructed a new conservative positivity-preserving procedure to preserve positive density and pressure for high-order WENO schemes by the Lax-Friedrichs flux (WENO/LLF). In general, WENO/LLF is too dissipative for flows such as turbulence with strong shocks computed in direct numerical simulations (DNS) and large eddy simulations (LES). The new conservative positivity-preserving procedure proposed in Hu et al. (2012) can be used with any high-order shock-capturing scheme, including high-order WENO schemes using the Roe's flux (WENO/Roe). The goal of this study is to compare the results obtained by non-positivity-preserving methods with the recently developed positivity-preserving schemes for representative test cases. In particular the more difficult 3D Noh and Sedov problems are considered. These test cases are chosen because of the negative pressure/density most often exhibited by standard high-order shock-capturing schemes. The simulation of a hypersonic nonequilibrium viscous shock tube that is related to the NASA Electric Arc Shock Tube (EAST) is also included. EAST is a high-temperature and high Mach number viscous nonequilibrium flow consisting of 13 species. In addition, as most common shock-capturing schemes have been developed for problems without source terms, when applied to problems with nonlinear and/or sti source terms these methods can result in spurious solutions, even when solving a conservative system of equations with a conservative scheme. This kind of behavior can be observed even for a scalar case (LeVeque & Yee 1990) as well as for the case consisting of two species and one reaction (Wang et al. 2012). For further information concerning this issue see (LeVeque & Yee 1990; Griffiths et al. 1992; Lafon & Yee 1996; Yee et al. 2012). This EAST example indicated that standard high-order shock-capturing methods exhibit instability of density/pressure in addition to grid-dependent discontinuity locations with insufficient grid points. The evaluation of these test cases is based on the stability of the numerical schemes together with the accuracy of the obtained solutions.

WENO↗

DOE OSTI2025

Lectures on statistical mechanics

Presented here is a transcription of the lecture notes from Professor Allan N. Kaufman’s graduate statistical mechanics course Physics 212A and 212B at the University of California Berkeley from the 1972–1973 academic year. 212A addressed equilibrium statistical mechanics with topics: fundamentals (micro-canonical and sub-canonical ensembles, adiabatic law and action conservation, fluctuations, pressure, and virial theorem), classical fluids and other systems (equation of state, deviations from ideality, virial coefficients and van der Waals potential, canonical ensemble and partition function, quasistatic evolution, grand-canonical ensemble and partition function, chemical potential, simple model of a phase transition, quantum virial expansion, numerical simulation of equations of state, and phase transition), chemical equilibrium (systems with multiple species and chemical reactions, law of mass action, Saha equation, chemical equilibrium including ionization and excited states), and long-range interactions (including Coulomb, dipole, and gravitational interactions, Debye–Hückel theory, and shielding). 212B addressed nonequilibrium statistical mechanics with topics: fundamentals (definitions: realizations, moments, characteristic function, and discrete variables), Brownian motion (Langevin equation, fluctuation–dissipation theorem, spatial diffusion, Boltzmann’s H-theorem), Liouville and Klimontovich equations, Landau equation (derivation, elaboration, and H-theorem, and irreversibility), Markov processes and Fokker–Planck equation (derivations of the Fokker–Planck equation and a master equation), linear response and transport theory (linear Boltzmann equation, linear response theory of Kubo and Mori, relation of entropy production to electrical conductivity, transport relations and coefficients, normal mode solutions of the transport equations, sketch of a generalized Langevin equation method for transport theory), and an introduction to nonequilibrium quantum statistical mechanics.

plasma dynamics↗

DOE OSTI2025

Laboratory Measurements of n >= 3 K-shell Transition Energies of Sulfur Ions from F-like S viii to Li-like S xiv

Inner-shell transitions are ubiquitous in nonequilibrium collisionally ionized plasmas, such as supernova remnants, and in photoionized plasmas, such as outflows from active galactic nuclei and X-ray binaries. Inner-shell X-ray emission can help determine key parameters of these systems, such as ionization time, τ, and ionization parameter, ξ. Despite their importance, only theoretical inner-shell transition energies are available for many ions. To provide experimental benchmarks, we have measured the dominant n → 1 K-shell transitions of sulfur ions where n ≥ 3 from Li-like S xiv to F-like S viii using LLNL’s SuperEBIT electron beam ion trap and the NASA/GSFC EBIT Calorimeter Spectrometer (ECS). We identify over 30 spectral features and measure their energies with uncertainties in the ∼0.1–1 eV range. We compare these results to Flexible Atomic Code (FAC) and multireference Møller–Plesset (MR-MP) calculations and find differences between theory and experiment of ∼1 eV for FAC and <0.5 eV for most MR-MP calculations. We also compare these results to two widely used atomic databases, AtomDB and CHIANTI, and find discrepancies as high as 7 eV. Furthermore, many transitions are missing from these databases despite being prominent in our data.

Atomic data benchmarking↗

NASA NTRS1997

Transient Ablation of Teflon Hemispheres

For high-speed entry of space vehicles into atmospheric environments, ablation is a practical method for alleviating severe aerodynamic heating. Several studies have been undertaken on steady or quasi-steady ablation. However, ablation is a very complicated phenomenon in which a nonequilibrium chemical process is associated with an aerodynamic process that involves changes in body shape with time. Therefore, it seems realistic to consider that ablation is an unsteady phenomenon. In the design of an ablative heat-shield system, since the ultimate purpose of the heat shield is to keep the internal temperature of the space vehicle at a safe level during entry, the transient heat conduction characteristics of the ablator may be critical in the selection of the material and its thickness. This note presents an experimental study of transient ablation of Teflon, with particular emphasis on the change in body shape, the instantaneous internal temperature distribution, and the effect of thermal expansion on ablation rate.

Arai, Norio↗

DOE OSTI2022

Bioimaging Science Program: 2022 Principal Investigator Meetings Proceedings

The mission of the U.S. Department of Energy’s (DOE) Biological and Environmental Research (BER) program’s Bioimaging Science Program (BSP) is to understand the translation of genomic information into the mechanisms that power living cells, communities of cells, and whole organisms. The goal of BSP is to develop new imaging and measurement technologies to visualize the spatial and temporal relationships of key metabolic processes governing phenotypic expression in plants and microbes. The extended goal of dynamic imaging is to functionally connect cellular components and interdependent organisms. Information about the time and place of chemical reactions in situ can identify causal relationships between biological activators and downstream effectors. BSP held its annual PI meeting virtually February 28–March 1. Contributing investigators are convened to review progress and current state-of-the-art bioimaging research. Holding the 2022 BSP meeting as part of the broader Genomic Science Program (GSP) PI meeting allowed researchers to interact with the extended GSP community. This convergence provided a platform for networking and exchange of ideas with experts in other technologies and in target BSP application areas, helping to forge new multidisciplinary collaborations among investigators from the sister programmatic areas within BER’s Biological Systems Science Division. An important highlight of the BSP meeting was the keynote presentation by Nobel Laureate Dr. Joachim Frank on Time-Resolved Macromolecular Imaging using Cryo-EM. He discussed microfluidic mixing and fast freezing to capture nonequilibrium intermediate states during molecular binding and conformational changes. The action of molecular machines can be captured at nanometer resolution and millisecond discrimination. BSP PIs made presentations describing their research focus and progress in plenary sessions on bioimaging science and on quantum-enabled bioimaging science research projects. BSP research at universities and DOE laboratories is presented in this report. A final discussion of the BSP was organized by meeting plenary session chairs, who prepared the following Executive Summary of current BSP research, research challenges, future opportunities, and potential ideas for expanding the BSP’s impact and interactions.

59 BASIC BIOLOGICAL SCIENCES↗