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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 1,567 records · Page 87
All sourcesNASA NTRSDOE OSTI
DOE OSTI2016

Stability-driven nonnegative matrix factorization to interpret spatial gene expression and build local gene networks

Spatial gene expression patterns enable the detection of local covariability and are extremely useful for identifying local gene interactions during normal development. The abundance of spatial expression data in recent years has led to the modeling and analysis of regulatory networks. The inherent complexity of such data makes it a challenge to extract biological information. We developed staNMF, a method that combines a scalable implementation of nonnegative matrix factorization (NMF) with a new stability-driven model selection criterion. When applied to a set of Drosophila early embryonic spatial gene expression images, one of the largest datasets of its kind, staNMF identified 21 principal patterns (PP). Providing a compact yet biologically interpretable representation of Drosophila expression patterns, PP are comparable to a fate map generated experimentally by laser ablation and show exceptional promise as a data-driven alternative to manual annotations. Our analysis mapped genes to cell-fate programs and assigned putative biological roles to uncharacterized genes. Finally, we used the PP to generate local transcription factor regulatory networks. Spatially local correlation networks were constructed for six PP that span along the embryonic anterior-posterior axis. Using a two-tail 5% cutoff on correlation, we reproduced 10 of the 11 links in the well-studied gap gene network. In conclusion, the performance of PP with the Drosophila data suggests that staNMF provides informative decompositions and constitutes a useful computational lens through which to extract biological insight from complex and often noisy gene expression data.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2023

Multiscale modeling of solute diffusion in triblock copolymer membranes

We develop a multiscale simulation model for diffusion of solutes through porous triblock copolymer membranes. The approach combines two techniques: self-consistent field theory (SCFT) to predict the structure of the self-assembled, solvated membrane and on-lattice kinetic Monte Carlo (kMC) simulations to model diffusion of solutes. Solvation is simulated in SCFT by constraining the glassy membrane matrix while relaxing the brush-like membrane pore coating against the solvent. The kMC simulations capture the resulting solute spatial distribution and concentration-dependent local diffusivity in the polymer-coated pores; we parameterize the latter using particle-based simulations. We apply our approach to simulate solute diffusion through nonequilibrium morphologies of a model triblock copolymer, and we correlate diffusivity with structural descriptors of the morphologies. We also compare the model’s predictions to alternative approaches based on simple lattice random walks and find our multiscale model to be more robust and systematic to parameterize. Furthermore, our multiscale modeling approach is general and can be readily extended in the future to other chemistries, morphologies, and models for the local solute diffusivity and interactions with the membrane.

36 MATERIALS SCIENCE↗
DOE OSTI2018

The observational constraints on the flat $\phi $CDM models

Most dark energy models have the Λ CDM as their limit, and if future observations constrain our universe to be close to Λ CDM Bayesian arguments about the evidence and the fine-tuning will have to be employed to discriminate between the models. Assuming a baseline Λ CDM model we investigate a number of quintessence and phantom dark energy models, and we study how they would perform when compared to observational data, such as the expansion rate, the angular distance, and the growth rate measurements, from the upcoming Dark Energy Spectroscopic Instrument (DESI) survey. We sample posterior likelihood surfaces of these dark energy models with Monte Carlo Markov Chains while using central values consistent with the Planck Λ CDM universe and covariance matrices estimated with Fisher information matrix techniques. We find that for this setup the Bayes factor provides a substantial evidence in favor of the Λ CDM model over most of the alternatives. We also investigated how well the CPL parametrization approximates various scalar field dark energy models, and identified the location for each dark energy model in the CPL parameter space.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2016

HPC-NMF: A High-Performance Parallel Algorithm for Nonnegative Matrix Factorization

NMF is a useful tool for many applications in different domains such as topic modeling in text mining, background separation in video analysis, and community detection in social networks. Despite its popularity in the data mining community, there is a lack of efficient distributed algorithms to solve the problem for big data sets. We propose a high-performance distributed-memory parallel algorithm that computes the factorization by iteratively solving alternating non-negative least squares (NLS) subproblems for $\WW$ and $\HH$. It maintains the data and factor matrices in memory (distributed across processors), uses MPI for interprocessor communication, and, in the dense case, provably minimizes communication costs (under mild assumptions). As opposed to previous implementation, our algorithm is also flexible: It performs well for both dense and sparse matrices, and allows the user to choose any one of the multiple algorithms for solving the updates to low rank factors $\WW$ and $\HH$ within the alternating iterations.

Kannan, Ramakrishnan↗
DOE OSTI2023

Semi-Annual Report for Horizontal Compact High Temperature Gas Reactor (HC-HTGR) Development during Performance Period April 2023 – September 2023

Horizontal Compact High Temperature Gas Reactor (HC-HTGR) is being designed by a multi-disciplinary team of nuclear, mechanical, and structural engineers under the support of a DOE-NE Advanced Reactor Demonstration Program’s Advanced Reactor Concepts-20 (ARC-20) award. The objective of this ARC-20 project is to deliver a conceptual design for the proposed HC-HTGR in 3 years and support its commercialization as a safe, low-cost HTGR. Argonne National Laboratory (Argonne) is responsible for the design and analysis of the reactor cavity cooling system (RCCS) as a safety system for passive decay heat removal of the reactor concept. Additionally, Argonne is providing analysis of the primary coolant system to ensure temperatures within the core remain below safety margins during steady-state and potential accident scenarios. This fourth semi-annual report summarized the progress made at Argonne on the two tasks during the second half of FY23. As a part of the RCCS design task, recent efforts have been made to complete a conceptual design of the RCCS for the HC-HTGR, including the design update of the water panel and system configuration favorable in point of view of fabrication and system operation. Design calculations were conducted under various heat load conditions to validate the system design. Transient simulations using RELAP5-3D were conducted to investigate system dynamics under transients of interest and to evaluate the system performance in the design condition. The results demonstrated the overall system feasibility that the RCCS design maintains structures temperatures lower than maximum allowable temperature with sufficient system inventory without any active heat sink. In the primary system thermal hydraulics task, the preliminary analysis was performed for a long term pressurized conduction cooldown (PCC) transient. This analysis used a combination of a fully resolved and coarse homogenized mesh to predict the temperature distribution for the steady-state initial condition and the PCC transient. The steady-state initial condition was determined using a fully resolved full core model with 3D solid to 1D fluid coupling. The fully resolved mesh was also used to model the first 20 seconds of the PCC. The temperature difference between fuel pins and the graphite matrix becomes minimal and the dominant heat transfer shifts to a larger scale radially towards the RCCS. After 20 seconds, a homogenized coarse mesh is used, greatly reducing the computational costs of the model. These results demonstrate that the core is designed to passively remove enough decay heat in a protected loss of primary coolant flow to prevent an unsafe rise of core temperatures.

21 SPECIFIC NUCLEAR REACTORS AND ASSOCIATED PLANTS↗
DOE OSTI2015

Building unbiased estimators from non-gaussian likelihoods with application to shear estimation

We develop a general framework for generating estimators of a given quantity which are unbiased to a given order in the difference between the true value of the underlying quantity and the fiducial position in theory space around which we expand the likelihood. We apply this formalism to rederive the optimal quadratic estimator and show how the replacement of the second derivative matrix with the Fisher matrix is a generic way of creating an unbiased estimator (assuming choice of the fiducial model is independent of data). Next we apply the approach to estimation of shear lensing, closely following the work of Bernstein and Armstrong (2014). Our first order estimator reduces to their estimator in the limit of zero shear, but it also naturally allows for the case of non-constant shear and the easy calculation of correlation functions or power spectra using standard methods. Both our first-order estimator and Bernstein and Armstrong’s estimator exhibit a bias which is quadratic in true shear. Our third-order estimator is, at least in the realm of the toy problem of Bernstein and Armstrong, unbiased to 0.1% in relative shear errors Δg/g for shears up to |g| = 0.2.

79 ASTRONOMY AND ASTROPHYSICS↗
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↗