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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 1,657 records · Page 92
All sourcesNASA NTRSDOE OSTI
DOE OSTI2014

Ballistic thermal conductance by phonons through superlattice quantum-waveguides

Ballistic thermal conductances (BTCs) by phonons through superlattice quantum-waveguides are investigated by using the scattering-matrix method and the elastic continuum theory. A comparison for the cylindrical model (CM) and the rectangular model (RM) is addressed. We find that for these two models, the quantum thermal conductance can be observed even when the superlattices exist in quantum-waveguides. At low temperature, BTCs for the CM and the RM present almost the same behaviors regardless of the periodic length of superlattices. However, at higher temperature, BTCs for the RM are larger than those for the CM stemming from lower cutoff frequencies of high order modes for the RM. We also find that BTCs undergo a noticeable transformation from the monotonic decrease to constant with increasing the periodic number of superlattices. A brief analysis of these results is given.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2020

Modeling and Harmonic Stability of MMC-HVDC With Passive Circulating Current Filters

A modular multilevel converter (MMC) is an emerging converter technology widely used in wind power applications using high-voltage direct current (HVDC) transmission, and it has been largely investigated in medium-voltage solar harvesting as well as electric motor drives. Different from studies dealing with active circulating current control loops, this paper focuses on impedance modeling and harmonic stability studies for MMCs with passive circulating current filters (PCCFs). A power stage circuit including a PCCF is transformed and remodeled to obtain small-signal formulations. This transformation leads to additional high-order matrix computing complexity due to the added impedance subnetwork matrix from the PCCF as well as relevant crossed-frequency impacts. To simplify the computational burden, the proposed model aims to solve one arm equation instead of all six MMC arm equations. To achieve this result, additional challenges occur when the MMC is connected to a renewable energy source instead of the grid voltage, where low-level zero-sequence components might exist in the neutral point of three phases, especially in the case of no integrated advanced modular voltage balancing control, which prevents computational simplification. To overcome this challenge, further impedance matrix adjustments are conducted in this paper to theoretically suppress the impact of zero-sequence harmonics when obtaining small-signal impedance, taking into account the frequency coupling effect. Finally, simulations are carried out to validate the developed impedance model under different operating scenarios. Harmonic stability case studies of MMCs with PCCFs connected to renewable energy current sources are also presented, where frequency-domain stability analyses based on Bode diagrams are compared to time-domain simulation waveforms and FFTs, which validate the effectiveness of the proposed impedance model.

24 POWER TRANSMISSION AND DISTRIBUTION↗
DOE OSTI2024

Analog B ( M 1 ) strengths in the T z = ± 3 2 mirror nuclei Mn 47 and Ti 47

The lifetimes of the first excited 7 2 − states in the T z = ± 3 2 mirror nuclei Mn 47 and Ti 47 have been extracted utilizing the γ -ray line shape method, giving τ = 687 ( 36 ) ps and τ = 331 ( 15 ) ps respectively. Since these transitions are essentially pure M 1 transitions, these results allow for a high-precision comparison of analog M 1 strengths in mirror nuclei. The two analog B ( M 1 ) s are observed to be identical to a precision of about 10 % . The expected dependence of the transition matrix element with T z has been used to extract the separate isoscalar and isovector components of the transition strength, and the results are discussed in the context of predictions, based on the isospin formalism, regarding analog B ( M 1 ) strengths. Published by the American Physical Society 2024

39 ≤ A ≤ 58↗
DOE OSTI2026

Uncertainty quantification for competing failure mechanisms in unidirectionally reinforced carbon–carbon composites

Microstructure-informed finite element models play a key role in the carbon–carbon composite design process. Variability in manufacturing process parameters and experimental limitations introduce model parameter uncertainty. This study quantifies the effect of model parameter uncertainty on transverse tensile fracture behavior and proposes a methodology to predict the failure mode based on competing microscale damage mechanisms. Finite element simulations incorporate fiber–matrix interface debonding with cohesive zones and matrix damage with a smeared crack band approach in a unidirectional carbon–carbon composite. Results from a variance-based global sensitivity analysis identifies interfacial and matrix damage parameters as the primary source of variability in fracture behavior. Sobol’ indices indicate that matrix and cohesive zone strengths contribute 94% of the variance in the effective ultimate stress. A local analysis elucidates the relationship between these constituent strength parameters and failure mode by estimating the probability of cohesive, matrix, and mixed-mode dominated failure. Based on the results for 4000 simulations, 93% exhibit mixed-mode or interfacial dominated failure, which underscores the crucial role of fiber–matrix interface debonding in the transverse tensile failure of carbon–carbon composites. These uncertainty quantification results facilitate more efficient model calibration and provide a framework for microstructure-informed failure predictions in the face of manufacturing-induced uncertainty.

36 MATERIALS SCIENCE↗
DOE OSTI2016

Effective theory of dark energy at redshift survey scales

We explore the phenomenological consequences of general late-time modifications of gravity in the quasi-static approximation, in the case where cold dark matter is non-minimally coupled to the gravitational sector. Assuming spectroscopic and photometric surveys with configuration parameters similar to those of the Euclid mission, we derive constraints on our effective description from three observables: the galaxy power spectrum in redshift space, tomographic weak-lensing shear power spectrum and the correlation spectrum between the integrated Sachs-Wolfe effect and the galaxy distribution. In particular, with ΛCDM as fiducial model and a specific choice for the time dependence of our effective functions, we perform a Fisher matrix analysis and find that the unmarginalized 68% CL errors on the parameters describing the modifications of gravity are of order σ∼10{sup −2}–10{sup −3}. We also consider two other fiducial models. A nonminimal coupling of CDM enhances the effects of modified gravity and reduces the above statistical errors accordingly. In all cases, we find that the parameters are highly degenerate, which prevents the inversion of the Fisher matrices. Some of these degeneracies can be broken by combining all three observational probes.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2013

A Model for Fiber Length Attrition in Injection-Molded Long-Fiber Composites

Long-fiber thermoplastic (LFT) composites consist of an engineering thermoplastic matrix with glass or carbon reinforcing fibers that are initially 10 to 13 mm long. When an LFT is injection molded, flow during mold filling orients the fibers and degrades the fiber length. Fiber orientation models for injection molding are well developed, and special orientation models for LFTs have been developed. Here we present a detailed quantitative model for fiber length attrition in a flowing fiber suspension. The model tracks a discrete fiber length distribution (FLD) at each spatial node. Key equations are a conservation equation for total fiber length, and a breakage rate equation. The breakage rate is based on buckling of fibers due to hydrodynamic forces, when the fibers are in unfavorable orientations. The FLD model is combined with a mold filling simulation to predict spatial and temporal variations in fiber length distribution in a mold cavity during filling. The predictions compare well to experiments on a glassfiber/ PP LFT molding. Fiber length distributions predicted by the model are easily incorporated into micromechanics models to predict the stress-strain behavior of molded LFT materials. Author to whom correspondence should be addressed; electronic mail: ctucker@illinois.edu 1

TuckerIII, Charles L.↗
DOE OSTI2016

Shell model states in the continuum

Here we suggest a method for calculating scattering phase shifts and energies and widths of resonances which utilizes only eigenenergies obtained in variational calculations with oscillator basis and their dependence on oscillator basis spacing ℏΩ. We make use of simple expressions for the S matrix at eigenstates of a finite (truncated) Hamiltonian matrix in the oscillator basis obtained in the HORSE (J-matrix) formalism of quantum scattering theory. The validity of the suggested approach is verified in calculations with model Woods-Saxon potentials and applied to calculations of nα resonances and nonresonant scattering using the no-core shell model.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2016

Orbital-selective Mott phases of a one-dimensional three-orbital Hubbard model studied using computational techniques

A recently introduced one-dimensional three-orbital Hubbard model displays orbital-selective Mott phases with exotic spin arrangements such as spin block states [J. Rincón et al., Phys. Rev. Lett. 112, 106405 (2014)]. In this paper we show that the constrained-path quantum Monte Carlo (CPQMC) technique can accurately reproduce the phase diagram of this multiorbital one-dimensional model, paving the way to future CPQMC studies in systems with more challenging geometries, such as ladders and planes. The success of this approach relies on using the Hartree-Fock technique to prepare the trial states needed in CPQMC. In addition, we study a simplified version of the model where the pair-hopping term is neglected and the Hund coupling is restricted to its Ising component. The corresponding phase diagrams are shown to be only mildly affected by the absence of these technically difficult-to-implement terms. This is confirmed by additional density matrix renormalization group and determinant quantum Monte Carlo calculations carried out for the same simplified model, with the latter displaying only mild fermion sign problems. Lastly, we conclude that these methods are able to capture quantitatively the rich physics of the several orbital-selective Mott phases (OSMP) displayed by this model, thus enabling computational studies of the OSMP regime in higher dimensions, beyond static or dynamic mean-field approximations.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2014

Selfsimilar and fractal analysis of n-type delta-doped quasiregular GaAs quantum wells

We study the electronic structure of n-type delta-doped quantum wells in GaAs in which the multiple well system is built according to the Fibonacci sequence. The building blocks A and B correspond to delta-doped wells with impurities densities n{sub 2DA} and n{sub 2DB}, and the same well width. The Thomas-Fermi approximation, the semi-empirical sp{sub 3}s* tight-binding model including spin, the Surface Green Function Matching method and the Transfer Matrix approach were implemented to obtain the confining potential, the electronic structure and the selfsimilarity of the spectrum. The fragmentation of the electronic spectra is observed whenever the building blocks A and B interact and it increases as the difference of impurities density between A and B increases as well. The wave function of the first sate of the fragmented bands presents critical characteristics, this is, it is not a localized state nor a extended one as well as it has selfsimilar features. So, the quasiregular characteristics are preserved irrespective of the complexity of the system and can affect the performance of devices based on these structures.

77 NANOSCIENCE AND NANOTECHNOLOGY↗
DOE OSTI2016

Predicting Stress vs. Strain Behaviors of Thin-Walled High Pressure Die Cast Magnesium Alloy with Actual Pore Distribution

In this paper, a three-dimensional (3D) microstructure-based finite element modeling method (i.e., extrinsic modeling method) is developed, which can be used in examining the effects of porosity on the ductility/fracture of Mg castings. For this purpose, AM60 Mg tensile samples were generated under high-pressure die-casting in a specially-designed mold. Before the tensile test, the samples were CT-scanned to obtain the pore distributions within the samples. 3D microstructure-based finite element models were then developed based on the obtained actual pore distributions of the gauge area. The input properties for the matrix material were determined by fitting the simulation result to the experimental result of a selected sample, and then used for all the other samples’ simulation. The results show that the ductility and fracture locations predicted from simulations agree well with the experimental results. This indicates that the developed 3D extrinsic modeling method may be used to examine the influence of various aspects of pore sizes/distributions as well as intrinsic properties (i.e., matrix properties) on the ductility/fracture of Mg castings.

Ductility↗
DOE OSTI2015

Modeling of Propagation of Interacting Cracks Under Hydraulic Pressure Gradient

A robust and reliable numerical model for fracture initiation and propagation, which includes the interactions among propagating fractures and the coupling between deformation, fracturing and fluid flow in fracture apertures and in the permeable rock matrix, would be an important tool for developing a better understanding of fracturing behaviors of crystalline brittle rocks driven by thermal and (or) hydraulic pressure gradients. In this paper, we present a physics-based hydraulic fracturing simulator based on coupling a quasi-static discrete element model (DEM) for deformation and fracturing with conjugate lattice network flow model for fluid flow in both fractures and porous matrix. Fracturing is represented explicitly by removing broken bonds from the network to represent microcracks. Initiation of new microfractures and growth and coalescence of the microcracks leads to the formation of macroscopic fractures when external and/or internal loads are applied. The coupled DEM-network flow model reproduces realistic growth pattern of hydraulic fractures. In particular, simulation results of perforated horizontal wellbore clearly demonstrate that elastic interactions among multiple propagating fractures, fluid viscosity, strong coupling between fluid pressure fluctuations within fractures and fracturing, and lower length scale heterogeneities, collectively lead to complicated fracturing patterns.

hydraulic fracturing↗
DOE OSTI2018

Xenon adsorption on geological media and implications for radionuclide signatures

Here, the detection of radioactive noble gases is a primary technology for verifying compliance with the pending Comprehensive Nuclear-Test-Ban Treaty. A fundamental challenge in applying this technology for detecting underground nuclear explosions is estimating the timing and magnitude of the radionuclide signatures. While the primary mechanism for transport is advective transport, either through barometric pumping or thermally driven advection, diffusive transport in the surrounding matrix also plays a secondary role. From the study of primordial noble gas signatures, it is known that xenon has a strong physical adsorption affinity in shale formations. Given the unselective nature of physical adsorption, isotherm measurements reported here show that non-trivial amounts of xenon adsorb on a variety of media, in addition to shale. A dual-porosity model is then discussed demonstrating that sorption amplifies the diffusive uptake of an adsorbing matrix from a fracture. This effect may reduce the radioxenon signature down to approximately one-tenth, similar to primordial xenon isotopic signatures.

58 GEOSCIENCES↗
DOE OSTI2020

A Particle-Based Conditional Sampling Scheme for the Simulation of Transport in Fractured Rock With Diffusion Into Stagnant Water and Rock Matrix

In situ experiments and field-scale characterization studies have pointed out that, in fractured crystalline media, groundwater flow is highly channelized. This implies that, at the scale of a single fracture, only part of the fracture surface area is in contact with flowing water, while the rest of in-plane water is essentially stagnant and can be accessed by solutes via molecular diffusion. Despite their importance for contaminant retention, to date, there are no numerical or analytical approaches that could be used to assess the implication of stagnant water zones on solute transport in realistic large-scale Discrete Fracture Network-based models. In this study, we present an efficient and flexible algorithm for the simulation of transport in fractured rock with diffusion into stagnant water and rock matrix. The algorithm is a generalization of a previously developed numerical framework for time domain particle tracking in sparsely fractured rock. The key of the generalization is that total time in fracture (τ f ) is first evaluated using a Monte Carlo sampling and then a second sampling is performed conditioned on τ f . The algorithm has been successfully validated against existing independent solutions and the implication of diffusion into stagnant water and secondary diffusion into the matrix has been assessed for a realistic modeling scenario. The results show that, due to diffusion into stagnant water, contaminants are more strongly retarded. This increased retention is more significant for sorbing species, as a larger number of sorption sites is accessible. A high sensitivity to the flowing channel/stagnant water zone geometry has also been observed.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2018

Effects of deep superconducting gap minima and disorder on residual thermal transport in Sr 2 RuO 4

Recent thermal conductivity measurements on Sr 2 RuO 4 were interpreted as favoring a pairing gap function with vertical line nodes while conflicting with chiral p-wave pairing. Motivated by this work we study the effects of deep superconducting gap minima on impurity induced quasiparticle thermal transport in chiral p-wave models of Sr 2 RuO 4 . Combining a self-consistent T-matrix analysis and self-consistent Bogoliubov–de Gennes calculations, we show that the dependence of the residual thermal conductivity on the normal state impurity scattering rate can be quite similar to the d-wave pairing state that was shown to fit the thermal conductivity measurements, provided the normal state impurity scattering rate is large compared with the deep gap minima. Furthermore, thermal conductivity measurements on Sr 2 RuO 4 can be reconciled with a chiral p-wave pairing state with deep gap minima. However, the data impose serious constraints on such models and these constraints are examined in the context of several different chiral p-wave models.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2025

The effects of continuum fitting on Lyman-α forest correlations

Correlations of fluctuations of the flux in Lyman-α forests of high-redshift quasars have been observed by the Baryonic Acoustic Oscillation Spectroscopy Survey (BOSS) and the Dark Energy Spectroscopy Instrument (DESI) survey where they have revealed the effects of baryon acoustic oscillations (BAO). In order to fit the correlation functions to a physical model and thereby constrain cosmological parameters, it is necessary to take into account the effects of fitting the observed spectra to a template about which the fluctuations are measured. In this paper we use mock spectra to test the distortion matrix technique that has been used since the final BOSS data release to appropriately distort the models. We show that while percent-level effects on the derived forest bias parameters may be present, the technique works sufficiently well that the determination of the BAO peak position is not affected at the percent level. We introduce modifications in the technique used by DESI that were not in the original applications and suggest further possibilities for improvements.

Lyman alpha forest↗
DOE OSTI2016

Constraining the top-Higgs sector of the standard model effective field theory

Working in the framework of the Standard Model effective field theory, we study chirality-flipping couplings of the top quark to Higgs and gauge bosons. In this paper, we discuss in detail the renormalization-group evolution to lower energies and investigate direct and indirect contributions to high- and low-energy $CP$-conserving and $CP$-violating observables. Our analysis includes constraints from collider observables, precision electroweak tests, flavor physics, and electric dipole moments. We find that indirect probes are competitive or dominant for both $CP$-even and $CP$-odd observables, even after accounting for uncertainties associated with hadronic and nuclear matrix elements, illustrating the importance of including operator mixing in constraining the Standard Model effective field theory. We also study scenarios where multiple anomalous top couplings are generated at the high scale, showing that while the bounds on individual couplings relax, strong correlations among couplings survive. In conclusion, we find that enforcing minimal flavor violation does not significantly affect the bounds on the top couplings.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2023

Quantum Phase Diagram and Spontaneously Emergent Topological Chiral Superconductivity in Doped Triangular-Lattice Mott Insulators

The topological superconducting state is a highly sought-after quantum state hosting topological order and Majorana excitations. Here, in this Letter, we explore the mechanism to realize the topological superconductivity (TSC) in the doped Mott insulators with time-reversal symmetry (TRS). Through large-scale density matrix renormalization group study of an extended triangular-lattice t–J model on the six- and eight-leg cylinders, we identify a d + id-wave chiral TSC with spontaneous TRS breaking, which is characterized by a Chern number C=2 and quasi-long-range superconducting order. We map out the quantum phase diagram with by tuning the next-nearest-neighbor (NNN) electron hopping and spin interaction. In the weaker NNN-coupling regime, we identify a pseudogaplike phase with a charge stripe order coexisting with fluctuating superconductivity, which can be tuned into d -wave superconductivity by increasing the doping level and system width. The TSC emerges in the intermediate-coupling regime, which has a transition to a d-wave superconducting phase with larger NNN couplings. The emergence of the TSC is driven by geometrical frustrations and hole dynamics which suppress spin correlation and charge order, leading to a topological quantum phase transition.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2019

O(N) Quantum Molecular Dynamics (QMD) Algorithms, Code Requirements, Release Notes, and Library Deployment

The Exascale Computing Project (ECP) Co-design Center for Particle Applications (CoPA) is addressing the challenges for particle applications to run on upcoming exascale computing architectures. This includes short- and long-range molecular dynamics (MD), particle-in-cell (PIC), and quantum molecular dynamics (QMD). This document addresses $\mathcal{O}(N)$ QMD. The goal of this CoPA team is to develop $\mathcal{O}(N)$ linear scaling methods for QMD optimized for new and next generation architectures. This will provide the capability to simulate larger systems and run for longer timeframes than is possible today. Focus is initially on the density matrix construction. This requires efficient matrix formats and linear algebra operations for distributed architectures. A significant reduction in the wallclock time for an MD timestep is necessary to achieve practical large scale QMD. Equally challenging is to develop scalable distributed implementations. This requires the exploration of efficient data formats (dense, sparse, etc.), data decomposition and distribution across compute nodes using block- and graph-based methods. Traditional programming models such as MPI/OpenMP, hybrid MPI/OpenMP/Accelerator, as well as asynchronous task-based models will be explored to achieve maximum parallelism. Parallelism at the level of a matrix operation, solver, and/or application needs to be explored to gain the most benefit on new and emerging architectures. This report serves as a “living document” of the additions and enhancements throughout the ECP CoPA project for $\mathcal{O}(N)$ QMD. The following sections address the applications we are working with, the quantum chemistry libraries (BML and PROGRESS), and our co-design exploration through the use of a proxy application.

36 MATERIALS SCIENCE↗