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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 1,441 records · Page 80
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DOE OSTI2013

Fixman compensating potential for general branched molecules

The technique of constraining high frequency modes of molecular motion is an effective way to increase simulation time scale and improve conformational sampling in molecular dynamics simulations. However, it has been shown that constraints on higher frequency modes such as bond lengths and bond angles stiffen the molecular model, thereby introducing systematic biases in the statistical behavior of the simulations. Fixman proposed a compensating potential to remove such biases in the thermodynamic and kinetic properties calculated from dynamics simulations. Previous implementations of the Fixman potential have been limited to only short serial chain systems. In this paper, we present a spatial operator algebra based algorithm to calculate the Fixman potential and its gradient within constrained dynamics simulations for branched topology molecules of any size. Our numerical studies on molecules of increasing complexity validate our algorithm by demonstrating recovery of the dihedral angle probability distribution function for systems that range in complexity from serial chains to protein molecules. We observe that the Fixman compensating potential recovers the free energy surface of a serial chain polymer, thus annulling the biases caused by constraining the bond lengths and bond angles. The inclusion of Fixman potential entails only a modest increase in the computational cost in these simulations. We believe that this work represents the first instance where the Fixman potential has been used for general branched systems, and establishes the viability for its use in constrained dynamics simulations of proteins and other macromolecules.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2019

A fourth-order adaptive mesh refinement algorithm for the multicomponent, reacting compressible Navier–Stokes equations

In this study, we present a fourth-order in space and time block-structured adaptive mesh refinement algorithm for the compressible multicomponent reacting Navier–Stokes equations. The algorithm uses a finite-volume approach that incorporates a fourth-order discretisation of the convective terms. The time-stepping algorithm is based on a multi-level spectral deferred corrections method that enables explicit treatment of advection and diffusion coupled with an implicit treatment of reactions. The temporal scheme is embedded in a block-structured adaptive mesh refinement algorithm that includes subcycling in time with spectral deferred correction sweeps applied on levels. Here we present the details of the multi-level scheme paying particular attention to the treatment of coarse–fine boundaries required to maintain fourth-order accuracy in time. We then demonstrate the convergence properties of the algorithm on several test cases including both non-reacting and reacting flows. Finally we present simulations of a vitiated dimethyl ether jet in 2D and a turbulent hydrogen jet in 3D, both with detailed kinetics and transport.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2017

Determination of Dark Matter Halo Mass from Dynamics of Satellite Galaxies

We propose that the mass of a dark matter halo can be inferred from the dynamical status of its satellite galaxies. Using nine dark matter simulations of halos like the Milky Way (MW), we find that the present-day substructures in each halo follow a characteristic distribution in the phase space of orbital binding energy and angular momentum, and that this distribution is similar from halo to halo, but has an intrinsic dependence on the halo formation history. We build this distribution directly from the simulations for a specific halo and extend the result to halos of similar formation history but different masses by scaling. The mass of an observed halo can then be estimated by maximizing the likelihood in comparing the measured kinematic parameters of its satellite galaxies with these distributions. We test the validity and accuracy of this method with mock samples taken from the simulations. Using the positions, radial velocities, and proper motions of nine tracers and assuming observational uncertainties comparable to those of MW satellite galaxies, we find that the halo mass can be recovered to within $\sim 40 \% $. The accuracy can be improved to within ~25% if 30 tracers are used. Yet, the dependence of the phase-space distribution on the halo formation history sets a minimum uncertainty of $\sim 20 \% $ that cannot be reduced by using more tracers. We believe that this minimum uncertainty also applies to any mass determination for a halo when the phase-space information of other kinematic tracers is used.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2016

Non-Maxwellian to Maxwellian transitions of atmospheric microplasmas at microwave frequencies

Particle-in-cell/Monte Carlo simulations and numerical analysis of a single particle motion are performed for atmospheric He microplasmas at microwave frequencies to determine the characteristics of non-Maxwellian to Maxwellian transition. The left and the right regimes of Paschen curve, divided by this transition, reveal that the transition frequencies depend on the gap of electrodes and the neutral gas pressure to follow scaling laws for a new extended Paschen law. The fluid models are reasonable at the right-side regime of Paschen breakdown areas, but not on the left side, which is highly kinetic for electrons. The plasmas driven by weaker electric fields of high enough frequencies at the right-side Paschen regime breed more energetic electrons.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2022

The effect of saturated thermal conduction on clouds in a hot plasma

We numerically investigate the internal evolution of multiphase clouds, which are at rest with respect to an ambient, highly ionized medium (HIM) representing the hot component of the circumgalactic medium. Time-dependent saturated thermal conduction and its implications like condensation rates and mixing efficiency are assessed in multiphase clouds. Our simulations are carried out by using the adaptive mesh refinement code FLASH. The model clouds are initially in both hydrostatic and thermal equilibrium and are in pressure balance with the HIM. Thus, they have steep gradients in both temperature and density at the interface to HIM leading to non-negligible thermal conduction. Several physical processes are considered numerically or semi-analytically: thermal conduction, radiative cooling and external heating of gas, self-gravity, mass diffusion, and dissociation of molecules and ionization of atoms. It turns out that saturated thermal conduction triggers a continuous condensation irrespective of cloud mass. Dynamical interactions with ambient HIM all relate to the radial density gradient in the clouds: (1) mass flux due to condensation is the higher the more homogeneous the clouds are; (2) mixing of condensed gas with cloud gas is easier in low-mass clouds, because of their shallower radial density gradient; and thus (3) accreted gas is distributed more efficiently. A distinct and sub-structured transition zone forms at the interface between cloud and HIM, which starts at smaller radii and is much narrower as deduced from analytical theory.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2016

Numerical analysis on seismic behavior of reinforced concrete beam to concrete filled steel tubular column connections with ring-beam

This paper presents numerical study of the seismic behavior of reinforced concrete beam to concrete filled steel tube column connections with ring-beam. The material stress-strain relations, element type and boundary condition are selected, which are consistent with actual situation. Then the seismic behavior of this type of joint are researched by ABAQUS, and finite element analyses are conducted under cyclic loading. Its parameters are discussed including thickness of steel tubular column wall, sectional dimension of the ring-beam and strength of the core concrete. The results show that the ultimate capacity of the connections is improved with sectional dimension of the ring-beam increased. In the meanwhile, the influence on skeleton curve of the joints is slight of which included thickness of steel tubular column wall and strength of the core concrete.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2016

Cosmic reionization on computers: the faint end of the galaxy luminosity function

Using numerical cosmological simulations completed under the “Cosmic Reionization On Computers” project, I explore theoretical predictions for the faint end of the galaxy UV luminosity functions at z≳6. A commonly used Schechter function approximation with the magnitude cut at M{sub cut}∼−13 provides a reasonable fit to the actual luminosity function of simulated galaxies. When the Schechter functional form is forced on the luminosity functions from the simulations, the magnitude cut M{sub cut} is found to vary between −12 and −14 with a mild redshift dependence. An analytical model of reionization from Madau et al., as used by Robertson et al., provides a good description of the simulated results, which can be improved even further by adding two physically motivated modifications to the original Madau et al. equation.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2016

THE AGORA HIGH-RESOLUTION GALAXY SIMULATIONS COMPARISON PROJECT. II. ISOLATED DISK TEST

Using an isolated Milky Way-mass galaxy simulation, we compare results from nine state-of-the-art gravito-hydrodynamics codes widely used in the numerical community. We utilize the infrastructure we have built for the AGORA High-resolution Galaxy Simulations Comparison Project. This includes the common disk initial conditions, common physics models (e.g., radiative cooling and UV background by the standardized package Grackle) and common analysis toolkit yt, all of which are publicly available. Subgrid physics models such as Jeans pressure floor, star formation, supernova feedback energy, and metal production are carefully constrained across code platforms. With numerical accuracy that resolves the disk scale height, we find that the codes overall agree well with one another in many dimensions including: gas and stellar surface densities, rotation curves, velocity dispersions, density and temperature distribution functions, disk vertical heights, stellar clumps, star formation rates, and Kennicutt–Schmidt relations. Quantities such as velocity dispersions are very robust (agreement within a few tens of percent at all radii) while measures like newly formed stellar clump mass functions show more significant variation (difference by up to a factor of ∼3). Systematic differences exist, for example, between mesh-based and particle-based codes in the low-density region, and between more diffusive and less diffusive schemes in the high-density tail of the density distribution. Yet intrinsic code differences are generally small compared to the variations in numerical implementations of the common subgrid physics such as supernova feedback. Our experiment reassures that, if adequately designed in accordance with our proposed common parameters, results of a modern high-resolution galaxy formation simulation are more sensitive to input physics than to intrinsic differences in numerical schemes.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2022

A weighted state redistribution algorithm for embedded boundary grids

State redistribution is an algorithm that stabilizes cut cells for embedded boundary grid methods. This work extends the earlier algorithm in several important ways. First, state redistribution is extended to three spatial dimensions. Second, we discuss several algorithmic changes and improvements motivated by the more complicated cut cell geometries that can occur in higher dimensions. In particular, we introduce a weighted version with less dissipation in an easily generalizable framework. Third, we demonstrate that state redistribution can also stabilize a solution update that includes both advective and diffusive contributions. Notably, the stabilization algorithm is shown to be effective for incompressible as well as compressible reacting flows. Finally, we discuss the implementation of the algorithm for several exascale-ready simulation codes based on AMReX, demonstrating ease of use in combination with domain decomposition, hybrid parallelism and complex physics.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2016

Cosmic Reionization On Computers. Mean and fluctuating redshifted 21 cm signal

We explore the mean and fluctuating redshifted 21 cm signal in numerical simulations from the Cosmic Reionization On Computers project. We find that the mean signal varies between about ±25 mK. Most significantly, we find that the negative pre-reionization dip at z ∼ 10–15 only extends to 〈ΔT{sub B}〉∼−25 mK, requiring substantially higher sensitivity from global signal experiments that operate in this redshift range (EDGES-II, LEDA, SCI-HI, and DARE) than has often been assumed previously. We also explore the role of dense substructure (filaments and embedded galaxies) in the formation of the 21 cm power spectrum. We find that by neglecting the semi-neutral substructure inside ionized bubbles, the power spectrum can be misestimated by 25%–50% at scales k ∼ 0.1–1h Mpc{sup −1}. This scale range is of particular interest, because the upcoming 21 cm experiments (Murchison Widefield Array, Precision Array for Probing the Epoch of Reionization, Hydrogen Epoch of Reionization Array) are expected to be most sensitive within it.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2015

Electrochemical Sensors and Biosensors Based on Nanomaterials and Nanostructures

Taking advantages of exceptional attributes, such as easy-to-operate, economical, sensitive, portable, and simple-to- construct, considerable attention has been devoted to the integration of recognition elements with electronic elements to develop electrochemical sensors and biosensors. Recent decades tremendous amounts of attention have been witnessed in this active area. Various electrochemical devices such as amperometric sensors, electrochemical impedance sensors, electrochemical luminescence sensors as well as photoelectrochemical sensors, provide wide applications of detecting chemical and biological targets in terms of electrochemical change of electrode interfaces. With remarkable achievements in nanotechnology and nanoscience, nanomaterial-based electrochemical signal amplifications have great potential of improving both in sensitivity and selectivity for electrochemical sensors and biosensors. First of all, it is well known that the electrode materials play a critical role in the construction of high-performance electrochemical sensing platforms for detecting target molecules through various analytical principles. Furthermore, in addition to electrode materials, functional nanomaterials can not only produce a synergic effect among catalytic activity, conductivity and biocompatibility to accelerate the signal transduction, but also amplify biorecognition events by specifically designed signal tags, leading to highly sensitive biosensing. Sig-nificantly, extensive research on construction of functional electrode materials, coupled with numerous electrochemical methods, is advancing wide applications of electrochemical devices. For example, Walcarius et al. highlighted the recent advances of nano-objects, nano-engineered and/or nanostructured materials for the rational design of bio-functionalized electrodes and related (bio)sensing systems.1 The attractiveness of such nanomaterials relies on their ability to act as effective immobilization matrices, and their intrinsic and unique features as described above. These features combined with the functioning of biomolecules contribute to the improvement of bioelectrode performance in terms of sensitivity and specificity. Our group recently presented a general overview of nanomaterial-enhanced paper-based biosensors including lateral-flow test-strip, and paper microfluidic devices.2With different kinds of nanoparticles (NPs), paper-based biosensor devices have shown great potential in the enhancement of sensitivity and specificity of disease diagnosis in developing countries. This review focuses on recent advances in electrochemical sensors and biosensors based on nanomaterials and nanostructures during 2013 to 2014. The aim of this effort is to provide the reader with a clear and concise view of new advances in areas ranging from electrode engineering, strategies for electrochemical signal amplification, and novel electroanalytical techniques used to the miniaturization and integration of the sensors. Moreover, the authors have attempted to highlight areas of latest and significant development of enhanced elec-trochemical nanosensors and nanobiosensors that inspire broader interests across various disciplines. Electrochemical sensors for small molecules, enzyme-based biosensors, genosensors, immunosensors and cytosensors are reviewed herein (Figure 1). Such novel advances are important for the development of electrochemical sensors as that open up new avenues and methods for future research. Readers interested in the general principles of electrochemical sensors and electrochemical methods are recommended to refer to other excellent literature for a broad scope on this area.3-4 However, due to the explosion of publications in this active field, we do not claim that this review includes all of the published works in the past two years. Due to the large activity in this field we apologize to the authors of excellent work, which is unintentionally left out.

Zhu, Chengzhou↗
DOE OSTI2016

Numerical study of the structural and vibrational properties of amorphous Ta{sub 2}O{sub 5} and TiO{sub 2}-doped Ta{sub 2}O{sub 5}

Using classical molecular dynamics simulations, we synthesized amorphous Ta{sub 2}O{sub 5} and amorphous TiO{sub 2}-doped Ta{sub 2}O{sub 5}. We show that Ta{sub 2}O{sub 5} is composed primarily of six-folded Ta atoms forming octahedra that are either organized in chain-like structures or share edges or faces. When Ta{sub 2}O{sub 5} is doped with TiO{sub 2}, Ti atoms form equally five- and six-folded polyhedra that perturb but do not break the network structure of the glass. Performing a vibrational eigenmode analysis and projecting the eigenmodes on the rocking, stretching, and bending motions of the Ta-2O and Ta-3O bonds, we provide an atomic-scale analysis that substantiates the interpretations of Raman spectra of amorphous Ta{sub 2}O{sub 5}. This eigenmode analysis also reveals the key role played by Ti atoms in the 5 to 12 THz range.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2024

Performance on HPC Platforms Is Possible Without C++

Computing at large scales has become extremely challenging due to increasing heterogeneity in both hardware and software. More and more scientific workflows must tackle a range of scales and use machine learning and AI intertwined with more traditional numerical modeling methods, placing more demands on computational platforms. These constraints indicate a need to fundamentally rethink the way computational science is done and the tools that are needed to enable these complex workflows. The current set of C++-based solutions may not suffice, and relying exclusively upon C++ may not be the best option, especially because several newer languages and boutique solutions offer more robust design features to tackle the challenges of heterogeneity. In June 2023, we held a mini symposium that explored the use of newer languages and heterogeneity solutions that are not tied to C++ and that offer options beyond template metaprogramming and Parallel. For for performance and portability. In conclusion, we describe some of the presentations and discussion from the mini symposium in this article.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2018

Einstein gravity with torsion induced by the scalar field

Highlights: •Study of Einstein gravity with torsion nonminimally coupled with a scalar field. •Looking for solutions in (2+1) dimensions. •Obtaining analytical solutions for asymptotic cases with an ansatz. •Results appear consistent with literature. -- Abstract: We couple a conformal scalar field in (2+1) dimensions to Einstein gravity with torsion. The field equations are obtained by a variational principle. We could not solve the Einstein and Cartan equations analytically. These equations are solved numerically with 4th order Runge–Kutta method. From the numerical solution, we make an ansatz for the rotation parameter in the proposed metric, which gives an analytical solution for the scalar field for asymptotic regions.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2013

Cathode fall model and current-voltage characteristics of field emission driven direct current microplasmas

The post-breakdown characteristics of field emission driven microplasma are studied theoretically and numerically. A cathode fall model assuming a linearly varying electric field is used to obtain equations governing the operation of steady state field emission driven microplasmas. The results obtained from the model by solving these equations are compared with particle-in-cell with Monte Carlo collisions simulation results for parameters including the plasma potential, cathode fall thickness, ion number density in the cathode fall, and current density vs voltage curves. The model shows good overall agreement with the simulations but results in slightly overpredicted values for the plasma potential and the cathode fall thickness attributed to the assumed electric field profile. The current density vs voltage curves obtained show an arc region characterized by negative slope as well as an abnormal glow discharge characterized by a positive slope in gaps as small as 10 μm operating at atmospheric pressure. The model also retrieves the traditional macroscale current vs voltage theory in the absence of field emission.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2018

A Numerical Investigation of the Pinning Phenomenon in Quasi-Periodic Frenkel Kontrova Model Under an External Force

We perform a numerical study on Frenkel–Kontrova (FK) models in quasi-periodic media subject to a constant external force. The quasi-periodic FK models appear in several physical problems such as deposition, spin waves in 1-D, planar dislocations in 3-D either in a quasi-crystal or on a cleaved surface with irrational slopes of a periodic crystal. The phenomenon that we study is pinning. When there is no force, the very homogeneous equilibria are abundant, but when there is a constant force, the uniformly distributed equilibrium states just slide away and the physically relevant equilibria are configurations with frequencies (inverse of densities in some interpretation) that are resonant with the frequencies of the medium. We use a dynamical interpretation of the equilibrium equation and perform a systematic Monte-Carlo exploration of the equilibria. We study the geometry and quantitative properties of the equilibria after the application of a constant external force. This leads to several quantitative regularities on the abundance and geometric properties of the pinned states in the models we consider. This complements recent qualitative studies.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2013

Stochastic Lagrangian dynamics for charged flows in the E-F regions of ionosphere

We develop a three-dimensional numerical model for the E-F region ionosphere and study the Lagrangian dynamics for plasma flows in this region. Our interest rests on the charge-neutral interactions and the statistics associated with stochastic Lagrangian motion. In particular, we examine the organizing mixing patterns for plasma flows due to polarized gravity wave excitations in the neutral field, using Lagrangian coherent structures (LCS). LCS objectively depict the flow topology-the extracted attractors indicate generation of ionospheric density gradients, due to accumulation of plasma. Using Lagrangian measures such as the finite-time Lyapunov exponents, we locate the Lagrangian skeletons for mixing in plasma, hence where charged fronts are expected to appear. With polarized neutral wind, we find that the corresponding plasma velocity is also polarized. Moreover, the polarized velocity alone, coupled with stochastic Lagrangian motion, may give rise to polarized density fronts in plasma. Statistics of these trajectories indicate high level of non-Gaussianity. This includes clear signatures of variance, skewness, and kurtosis of displacements taking polarized structures aligned with the gravity waves, and being anisotropic.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2024

Reproducibility of real-time time-dependent density functional theory calculations of electronic stopping power in warm dense matter

Real-time time-dependent density functional theory (TDDFT) is widely considered to be the most accurate available method for calculating electronic stopping powers from first principles, but there have been relatively few assessments of the consistency of its predictions across different implementations. This problem is particularly acute in the warm dense regime, where computational costs are high and experimental validation is rare and resource intensive. We report a comprehensive cross-verification of stopping power calculations in conditions relevant to inertial confinement fusion conducted using four different TDDFT implementations. We find excellent agreement among both the post-processed stopping powers and relevant time-resolved quantities for alpha particles in warm dense hydrogen. We also analyze sensitivities to a wide range of methodological details, including the exchange-correlation model, pseudopotentials, initial conditions, observable from which the stopping power is extracted, averaging procedures, projectile trajectory, and finite-size effects. We show that among these details, pseudopotentials, trajectory-dependence, and finite-size effects have the strongest influence, and we discuss different strategies for controlling the latter two considerations.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗