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Search indexed NASA NTRS and DOE OSTI research on propulsion, heat transfer, battery materials and energy systems. Follow report and document links to the original sources.

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At least 487 records · Page 27
All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

A reconstructed discontinuous Galerkin method for compressible flows in Lagrangian formulation

In this work, a high-order accurate reconstructed discontinuous Galerkin (rDG) method is developed for solving two-dimensional hydrodynamic problems in cell-centered updated Lagrangian formulation. This method is the Lagrangian limit of the unsplit rDG-ALE formulation, and is obtained by assuming the equality of the grid velocity to the fluid velocity only at cell boundaries. The conservative variables and the Taylor basis defined on the time-dependent moving mesh, provide the piece-wise polynomial expansion in the updated Lagrangian formulation. A multi-directional nodal Riemann solver is implemented for computing the grid velocity at the vertices and the numerical flux at the cell boundaries. A characteristic limiting procedure is extended from the primitive variable version to the conservative variable version, and its performance is compared with the limiter on physical variables. A number of benchmark test cases are conducted to assess the accuracy, robustness, and non-oscillatory property of the DG(P0), DG(P1) and rDG(P1P2) methods. The numerical experiments demonstrate that the developed rDG method is able to attain the designed order of accuracy and the characteristic limiting procedure outperforms the limiter on physical variables in terms of the monotonicity and symmetry preservation for shock problems.

42 ENGINEERING↗
DOE OSTI2015

A fixed mass method for the Kramers-Moyal expansion—Application to time series with outliers

Extraction of stochastic and deterministic components from empirical data—necessary for the reconstruction of the dynamics of the system—is discussed. We determine both components using the Kramers-Moyal expansion. In our earlier papers, we obtained large fluctuations in the magnitude of both terms for rare or extreme valued events in the data. Calculations for such events are burdened by an unsatisfactory quality of the statistics. In general, the method is sensitive to the binning procedure applied for the construction of histograms. Instead of the commonly used constant width of bins, we use here a constant number of counts for each bin. This approach—the fixed mass method—allows to include in the calculation events, which do not yield satisfactory statistics in the fixed bin width method. The method developed is general. To demonstrate its properties, here, we present the modified Kramers-Moyal expansion method and discuss its properties by the application of the fixed mass method to four representative heart rate variability recordings with different numbers of ectopic beats. These beats may be rare events as well as outlying, i.e., very small or very large heart cycle lengths. The properties of ectopic beats are important not only for medical diagnostic purposes but the occurrence of ectopic beats is a general example of the kind of variability that occurs in a signal with outliers. To show that the method is general, we also present results for two examples of data from very different areas of science: daily temperatures at a large European city and recordings of traffics on a highway. Using the fixed mass method, to assess the dynamics leading to the outlying events we studied the occurrence of higher order terms of the Kramers-Moyal expansion in the recordings. We found that the higher order terms of the Kramers-Moyal expansion are negligible for heart rate variability. This finding opens the possibility of the application of the Langevin equation to the whole range of empirical signals containing rare or outlying events. Note, however, that the higher order terms are non-negligible for the other data studied here and for it the Langevin equation is not applicable as a model.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2014

Perturbed Physics Ensemble Simulations of Cirrus on the Cloud System-resolving Scale

In this study, the effect of uncertainties in the parameterization of ice microphysical processes and initial conditions on the variability of cirrus microphysical and radiative properties are investigated in a series of cloud system-resolving perturbed physics ensemble (PPE) and initial condition ensemble (ICE) simulations. Three cirrus cases representative of mid-latitude, subtropical and tropical cirrus are examined. It is found that the variability in cirrus properties induced by perturbing uncertain parameters in ice microphysics parameterizations outweighs the variability induced by perturbing the initial conditions in midlatitude and subtropical cirrus. However, in tropical anvil cirrus the variability in the PPE and ICE simulations is about the same order of magnitude. The cirrus properties showing the largest sensitivity are ice water content (IWC) and cloud thickness whereas the averaged high cloud cover is only marginally affected. Changes in cirrus ice water path and outgoing longwave radiation are controlled primarily by changes in IWC and cloud thickness but not by changes is the averaged high cloud cover. The change in the vertical distribution of cloud fraction and cloud thickness is caused by changes in cirrus cloud base whereas cloud top is not sensitive to either perturbed physics or perturbed initial conditions. In all cirrus cases, the top three parameters controlling the microphysical variability and radiative impact of cirrus clouds are ice fall speeds, ice autoconversion size thresholds and heterogeneous ice nucleation. Changes in the ice deposition coefficient do not affect the ice water path and outgoing longwave radiation. Similarly, changes in the number concentration of aerosols available for homogeneous freezing have virtually no effect on the microphysical and radiative properties of midlatitude and subtropical cirrus but only little impact on tropical anvil cirrus. Overall, the sensitivity of cirrus microphysical and radiative properties to uncertainties in ice microphysics is largest for midlatitude cirrus and smallest for tropical anvil cirrus.

cirrus↗
DOE OSTI2021

Heptagon functions and seven-gluon amplitudes in multi-Regge kinematics

We compute all 2 → 5 gluon scattering amplitudes in planar $ \mathcal{N} $ N = 4 super-Yang-Mills theory in the multi-Regge limit that is sensitive to the non-trivial (“long”) Regge cut. We provide the amplitudes through four loops and to all logarithmic accuracy at leading power, in terms of single-valued multiple polylogarithms of two variables. To obtain these results, we leverage the function-level results for the amplitudes in the Steinmann cluster bootstrap. To high powers in the series expansion in the two variables, our results agree with the recently conjectured all-order central emission vertex used in the Fourier-Mellin representation of amplitudes in multi-Regge kinematics. Our results therefore provide a resummation of the Fourier-Mellin residues into single-valued polylogarithms, and constitute an important cross-check between the bootstrap approach and the all-orders multi-Regge proposal.

1/N expansion↗
DOE OSTI2019

Differentiating Structural Changes of Glycoproteins in Solution using Small Angle Scattering Analysis

Alpha 1-Antitrypsin (A1AT) and Fibrinogen are plasma glycoproteins with different, but specific biological functions. A1AT (which forms part of the serpin family) has been shown to have protective roles of lung cells against emphysema, a disease characterized by lung tissue destruction, while fibrinogen is a major factor in the blood clotting process. While biologically distinct, the two proteins present similarities in biophysical studies due to their size and polymerization tendency. Previous approximations, using radius of gyration analysis (shape independent), have shown that there is a phase transition for A1AT under osmotic stress. The goals of this study are to better understand: the stability of A1AT's native conformation when its environment deviates from physiological conditions; and the effects on fibrin's final structure as fibrinogen undergoes polymerization under different conditions. Environmental variables include osmotic stress, crowding, and presence of other molecules (e.g. lipids, catalytic enzyme thrombin, or cholesterol) found in plasma. The method used to assess the stability of the native conformation was to observe changes in the structural envelope of the protein. Static and dynamic small angle x-ray scattering (SAXS) and small angle neutron scattering (SANS) experiments of the proteins in solution were conducted for this purpose. Scattering data was fitted using various shape dependent models in SASView. Pair distance functions (PDF) were used to validate any changes identified by the model fits. Multi-variable phase diagrams were constructed from the fitting results in order to quantify structural and conformational changes of the proteins.

Segally, Taylor N.↗
DOE OSTI2019

Scalable Preconditioning of Block-Structured Linear Algebra Systems using ADMM

In this paper, we study the solution of block-structured linear algebra systems arising in optimization by using iterative solution techniques. These systems are the core computational bottleneck of many problems of interest such as parameter estimation, optimal control, network optimization, and stochastic programming. Our approach uses a Krylov solver (GMRES) that is preconditioned with an alternating method of multipliers (ADMM). We show that this ADMM-GMRES approach overcomes well-known scalability issues of Schur complement decomposition in problems that exhibit a high degree of coupling. The effectiveness of the approach is demonstrated using linear systems that arise in stochastic optimal power flow problems and that contain up to 2 million total variables and 4,000 coupling variables. We find that ADMM-GMRES is nearly an order of magnitude faster than Schur complement decomposition. Moreover, we demonstrate that the approach is robust to the selection of the augmented Lagrangian penalty parameter, which is a key advantage over the direct use of ADMM.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2019

The small-angle neutron scattering extension in MCNPX and the SANS cross section for nanodiamonds

Detonation nanodiamonds provide an intriguing prospect for the development of a very cold neutron (VCN) source or as a high albedo material for VCN reflection helping to control leakage of cold and very cold neutrons in a moderator. The investigation of source and reflector designs necessitates the development of new simulation tools for existing Monte Carlo codes that include small angle neutron scattering (SANS). The SANS extension in MCNPX 2.7 provides an analytical model of hard-sphere scattering with variable scattering particle sizes, size distributions, and packing fractions in order to supplement currently existing scattering kernels as well as the capability to read an experimentally determined small angle neutron scattering profile from a data file. The SANS extension is discussed and compared to nanodiamond SANS measurements.

46 INSTRUMENTATION RELATED TO NUCLEAR SCIENCE AND ↗
DOE OSTI2017

Traleika Glacier: A hardware-software co-designed approach to exascale computing

The move from current petascale machines to future exascale machines will need both hardware improvements and software changes. Hardware will need to evolve to focus primarily on features that lower energy consumption: near-threshold voltage operation, fine-grained power and clock management and heterogeneity. Software will also need to evolve and be able to express more parallelism, become more dynamic and adaptable in order to be able to operate on a much more variable hardware. Here, we present Traleika Glacier, an effort that seeks to evaluate radical design changes to meet the constraints, both in terms of power and cost, of exascale computing. The salient features of the hardware design presented in the work include a) a use of heterogeneous cores, b) a redesign of the memory system that centers around hierarchical scratchpads and a global address space, c) the hardware acceleration of certain memory and network operations through specialized engines and, d) very fine-grained control and monitoring capabilities. On the software side, we describe a task-based runtime system, the Open Community Runtime (OCR) which aims to express a wide range of higher-level programming models with a very limited set of core concepts: event-driven tasks for computation, events for synchronization and relocatable data-blocks for data management.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2016

Use of the rVV10 Nonlocal Correlation Functional in the B97M-V Density Functional: Defining B97M-rV and Related Functionals [On the Use of the rVV10 Nonlocal Correlation Functional in the B97M-V Density Functional: Defining B97M-rV and Related Functionals]

The VV10 and rVV10 nonlocal correlation functionals are consistently implemented and assessed, with the goal of determining if the rVV10 nonlocal correlation functional can replace the VV10 nonlocal correlation functional in the recently developed B97M-V density functional, to give the B97M-rV density functional. Along the way, four density functionals are simultaneously tested: VV10, rVV10, B97M-V, and B97M-rV. An initial assessment is carried out across the S22 data set, and the short-range damping variable, b, is varied for all four density functionals in order to determine the sensitivity of the functionals to the empirical parameter. The results of this test indicate that a value of b = 6 (fortuitously the same as that in B97M-V) is suitable for B97M-rV. The functionals are then compared across an extensive database of interaction energies, and it is demonstrated that B97M-rV either matches or outperforms B97M-V for all of the tests considered. Finally, the optimization of b across the S22 data set is extended to two range-separated hybrid density functionals, ωB97X-V and ωB97M-V, and a value of b = 6.2 is recommended for both ωB97X-rV and ωB97M-rV.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2017

Effects of Grafting Density on Block Polymer Self-Assembly: From Linear to Bottlebrush

Grafting density is an important structural parameter that imparts significant influences over the physical properties of architecturally complex polymers. In this paper, the physical consequences of varying the grafting density (z) were studied in the context of block polymer self-assembly. Well-defined block polymers spanning the linear, comb, and bottlebrush regimes (0 ≤ z ≤ 1) were prepared via grafting-through ring-opening-metathesis polymerization (ROMP). ω-norbornenyl poly(D,L-lactide) (PLA) and polystyrene (PS) macromonomers were copolymerized with discrete co-monomers in different feed ratios, enabling precise control over the grafting density. Small-angle X-ray scattering (SAXS) experiments demonstrate that these graft block polymers can self-assemble into long-range-ordered lamellar structures. For seventeen series of block polymers with variable z, the scaling of the lamellar period with the total backbone degree of polymerization (d* ~ N bb α ) was studied. The scaling exponent α monotonically decreases with decreasing z and exhibits an apparent transition at z ≈ 0.2, suggesting significant changes in the chain conformations. Comparison of two block polymer systems, one that is strongly segregated for all z (System I) and one that experiences weak segregation at low z (System II), indicates that the observed trends are primarily caused by the polymer architectures, instead of segregation strengths. A model is pro-posed in which the characteristic ratio (C ∞ ), a proxy for the backbone stiffness, scales with N bb as a function of the grafting density: C ∞ ~ N bb f(z) . To the best of our knowledge, this report represents the first study of scaling behavior for the self-assembly of block polymers with variable grafting density. Lastly, the relationships disclosed herein provide valuable insights into conformational changes with grafting density, thus introducing new opportunities for future block polymer design.

36 MATERIALS SCIENCE↗
DOE OSTI2022

Influence of temporal variations in plasma conditions on the electric potential near self-organized dust chains

Self-organization of dust grains into stable filamentary dust structures (or “chains”) largely depends on dynamic interactions between individual charged dust grains and complex electric potential arising from the distribution of charges within a local plasma environment. Recent studies have shown that the positive column of the gas discharge plasma in the Plasmakristall-4 (PK-4) experiment at the International Space Station supports the presence of fast-moving ionization waves, which lead to variations of plasma parameters by up to an order of magnitude from the average background values. The highly variable environment resulting from ionization waves may have interesting implications for the dynamics and self-organization of dust particles, particularly concerning the formation and stability of dust chains. Here, we investigate the electric potential surrounding dust chains in the PK-4 experiment by employing a molecular dynamics model of the dust and ions with boundary conditions supplied by a particle-in-cell with Monte Carlo collision simulation of the ionization waves. The model is used to examine the effects of the plasma conditions within different regions of the ionization wave and compare the resulting dust structure to that obtained by employing the time-averaged plasma conditions. Here, the comparison between simulated dust chains and experimental data from the PK-4 experiment shows that the time-averaged plasma conditions do not accurately reproduce observed results for dust behavior, indicating that more careful treatment of plasma conditions in the presence of ionization waves is required. It is further shown that commonly used analytic forms of the electric potential do not accurately describe the electric potential near charged dust grains under these plasma conditions.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2024

Grad–Shafranov equilibria via data-free physics informed neural networks

A large number of magnetohydrodynamic (MHD) equilibrium calculations are often required for uncertainty quantification, optimization, and real-time diagnostic information, making MHD equilibrium codes vital to the field of plasma physics. In this paper, we explore a method for solving the Grad–Shafranov equation by using physics-informed neural networks (PINNs). For PINNs, we optimize neural networks by directly minimizing the residual of the partial differential equation as a loss function. We show that PINNs can accurately and effectively solve the Grad–Shafranov equation with several different boundary conditions, making it more flexible than traditional solvers. This method is flexible as it does not require any mesh and basis choice, thereby streamlining the computational process. We also explore the parameter space by varying the size of the model, the learning rate, and boundary conditions to map various tradeoffs such as between reconstruction error and computational speed. Additionally, we introduce a parameterized PINN framework, expanding the input space to include variables such as pressure, aspect ratio, elongation, and triangularity in order to handle a broader range of plasma scenarios within a single network. Parameterized PINNs could be used in future work to solve inverse problems such as shape optimization.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2013

TURBULENT AMPLIFICATION OF A MAGNETIC FIELD DRIVEN BY THE DYNAMO EFFECT AT RIPPLED SHOCKS

We analytically derive the vorticity generated downstream of a two-dimensional (2D) rippled hydromagnetic shock neglecting fluid viscosity and resistivity. The growth of the turbulent component of the downstream magnetic field is driven by the motion of vortical eddies. We determine an analytic time evolution of the magnetic field amplification at shocks, so far described only numerically, until saturation occurs due to seed-field reaction to the whirling of field lines. The explicit expression of the amplification growth rate and of the nonlinear field back-reaction in terms of the parameters of shock and interstellar density fluctuation is derived from MHD jump conditions at rippled shocks. A magnetic field saturation up to the order of milli-Gauss and a short-term variability in the X-ray observations of supernova remnants can be obtained by using reasonable parameters for the interstellar turbulence.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2015

The extreme ultraviolet deficit: Jet connection in the quasar 1442+101

In previous studies, it has been shown that the long-term time-averaged jet power, Q-bar , is correlated with spectral index in the extreme ultraviolet (EUV), α{sub EUV} (defined by F{sub ν}∼ν{sup −α{sub E}{sub U}{sub V}} computed between 700 and 1100 Å ). Larger Q-bar tends to decrease the EUV emission. This is a curious relationship because it connects a long-term average over ∼10{sup 6} years with an instantaneous measurement of the EUV. The EUV appears to emit adjacent to the central supermassive black hole and the most straightforward explanation of this correlation is that the EUV-emitting region interacts in real time with the jet-launching mechanism. Alternatively stated, the Q-bar –α{sub EUV} correlation is a manifestation of a contemporaneous (real time) jet power, Q(t), correlation with α{sub EUV}. In order to explore this possibility, this paper considers the time variability of the strong radio jet of quasar 1442+101, which is not aberrated by strong Doppler enhancement. This high-redshift (z = 3.55) quasar is uniquely suited for this endeavor as the EUV is redshifted into the optical observing window allowing for convenient monitoring. More importantly, it is bright enough to be seen through the Lyman forest and its radio flux is strong enough that it has been monitored frequently. Quasi-simultaneous monitoring (five epochs spanning ∼40 years) shows that increases in Q(t) correspond to decreases in the EUV as expected.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2025

Structural basis for aminoacylation of cellular modified tRNALys3 by human lysyl-tRNA synthetase

Abstract The average eukaryotic transfer ribonucleic acid (tRNA) contains 13 post-transcriptional modifications; however, their functional impact is largely unknown. Our understanding of the complex tRNA aminoacylation machinery in metazoans also remains limited. Herein, using a series of high-resolution cryo-electron microscopy (cryo-EM) structures, we provide the mechanistic basis for recognition and aminoacylation of fully modified cellular tRNALys3 by human lysyl-tRNA synthetase (h-LysRS). The tRNALys3 anticodon loop modifications S34 (mcm5s2U) and R37 (ms2t6A) play an integral role in recognition by h-LysRS. Modifications in the T-, variable-, and D-loops of tRNALys3 are critical for ordering the metazoan-specific N-terminal domain of LysRS. The two catalytic steps of tRNALys3 aminoacylation are structurally ordered; docking of the 3′-CCA end in the active site cannot proceed until the lysyl–adenylate intermediate is formed and the pyrophosphate byproduct is released. Association of the h-LysRS–tRNALys3 complex with a multi-tRNA synthetase complex-derived peptide shifts the equilibrium toward the 3′-CCA end “docked” conformation and allosterically increases h-LysRS catalytic efficiency. The insights presented here have broad implications for understanding the role of tRNA modifications in protein synthesis, the human aminoacylation machinery, and the growing catalog of metabolic and neurological diseases linked to it.

Devarkar, Swapnil C. (ORCID:000000029271243X)↗
DOE OSTI2021

Time-dependent orbital-free density functional theory: Background and Pauli kernel approximations

Time-dependent orbital-free density functional theory (DFT) is an efficient method for calculating the dynamic properties of large-scale quantum systems due to the low computational cost compared to standard time-dependent DFT. In this work, we formalize this method by mapping the real system of interacting fermions onto a fictitious system of noninteracting bosons. The dynamic Pauli potential and associated kernel emerge as key ingredients of time-dependent orbital-free DFT. Using the uniform electron gas as a model system, we derive an approximate frequency-dependent Pauli kernel. Pilot calculations suggest that space nonlocality is a key feature for this kernel. Nonlocal terms arise already in the second-order expansion with respect to unitless frequency and reciprocal space variable ($\frac{ω}{qk_F}$ and $\frac{q}{2k_F}$, respectively). Given the encouraging performance of the proposed kernel, we expect it will lead to more accurate orbital-free DFT simulations of nanoscale systems out of equilibrium. Additionally, the proposed path to formulate nonadiabatic Pauli kernels presents several avenues for further improvements which can be exploited in future work to improve the results.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2012

The Dependence of H-mode Energy Confinement and Transport on Collisionality in NSTX

Understanding the dependence of confi nement on collisionality in tokamaks is important for the design of next-step devices, which will operate at collisionalities at least one order of magnitude lower than in present generation. A wide range of collisionality has been obtained in the National Spherical Torus Experiment (NSTX) by employing two different wall conditioning techniques, one with boronization and between-shot helium glow discharge conditioning (HeGDC+B), and one using lithium evaporation (Li EVAP). Previous studies of HeGDC+B plasmas indicated a strong and favorable dependence of normalized con nement on collisionality. Discharges with lithium conditioning discussed in the present study gen- erally achieved lower collisionality, extending the accessible range of collisionality by almost an order of unity. While the confinement dependences on dimensional, engineering variables of the HeGDC+B and Li EVAP datasets differed, collisionality was found to unify the trends, with the lower collisionality lithium conditioned discharges extending the trend of increasing normalized confi nement time with decreasing collisionality when other dimension less variables were held as fi xed as possible. This increase of confi nement with decreasing collisionality was driven by a large reduction in electron transport in the outer region of the plasma. This result is consistent with gyrokinetic calculations that show microtearing and Electron Temperature Gradient modes to be more stable for the lower collisionality discharges. Ion transport, near neoclassical at high collisionality, became more anomalous at lower collisionality, possibly due to the growth of hybrid TEM/KBM modes in the outer regions of the plasma.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2012

The Dependence of H-mode Energy Confinement and Transport on Collisionality in NSTX

Understanding the dependence of confinement on collisionality in tokamaks is important for the design of next-step devices, which will operate at collisionalities at least one order of magnitude lower than in present generation. A wide range of collisionality has been obtained in the National Spherical Torus Experiment (NSTX) by employing two different wall conditioning techniques, one with boronization and between-shot helium glow discharge con- ditioning (HeGDC+B), and one using lithium evaporation (Li EVAP). Previous studies of HeGDC+B plasmas indicated a strong and favorable dependence of normalized confinement on collisionality. Discharges with lithium conditioning discussed in the present study generally achieved lower collisionality, extending the accessible range of collisionality by almost an order of unity. While the confinement dependences on dimensional, engineering variables of the HeGDC+B and Li EVAP datasets differed, collisionality was found to unify the trends, with the lower collisionality lithium conditioned discharges extending the trend of increasing normalized confinement time with decreasing collisionality when other dimension- less variables were held as fixed as possible. This increase of confinement with decreasing collisionality was driven by a large reduction in electron transport in the outer region of the plasma. This result is consistent with gyrokinetic calculations that show microtearing and Electron Temperature Gradient modes to be more stable for the lower collisionality discharges. Ion transport, near neoclassical at high collisionality, became more anomalous at lower collisionality, possibly due to the growth of hybrid TEM/KBM modes in the outer regions of the plasma.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗