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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 433 records · Page 24
All sourcesNASA NTRSDOE OSTI
DOE OSTI2022

Kingdom-Wide Analysis of Fungal Protein-Coding and tRNA Genes Reveals Conserved Patterns of Adaptive Evolution

Protein-coding genes evolved codon usage bias due to the combined but uneven effects of adaptive and nonadaptive influences. Studies in model fungi agree on codon usage bias as an adaptation for fine-tuning gene expression levels; however, such knowledge is lacking for most other fungi. Our comparative genomics analysis of over 450 species supports codon usage and transfer RNAs (tRNAs) as coadapted for translation speed and this is most likely a realization of convergent evolution. Rather than drift, phylogenetic reconstruction inferred adaptive radiation as the best explanation for the variation of interspecific codon usage bias. Although the phylogenetic signals for individual codon and tRNAs frequencies are lower than expected by genetic drift, we found remarkable conservation of highly expressed genes being codon optimized for translation by the most abundant tRNAs, especially by inosine-modified tRNAs. As an application, we present a sequence-to-expression neural network that uses codons to reliably predict highly expressed transcripts. The kingdom Fungi, with over a million species, includes many key players in various ecosystems and good targets for biotechnology. Collectively, our results have implications for better understanding the evolutionary success of fungi, as well as informing the biosynthetic manipulation of fungal genes.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2022

Peer-to-Peer Energy Trading under Network Constraints Based on Generalized Fast Dual Ascent

We report the wide deployment of renewable energy resources, combined with a more proactive demand-side management, is inducing a new paradigm in both power system operation and electricity market trading, which especially boosts the emergence of the peer-to-peer (P2P) market. A more flexible local market mechanism is highly desirable in response to fast changes in renewable power generation at the distribution network level. Moreover, large-scale implementation of P2P energy trading inevitably affects the secure and economic operation of the distribution network. This paper presents a new P2P electricity trading framework with distribution network security constraints considered using the generalized fast dual ascent method. First, an event-driven local P2P market framework is presented to facilitate short-term or immediate local energy transactions. Then, the sensitivity analysis of nodal voltage and network loss with respect to nodal power injections is used to evaluate the impacts of P2P transactions on the distribution network, which ensures the secure operation of the distribution system. Thereby, the external operational constraints are internalized, and the cost of P2P energy trading can be appropriately allocated in an endogenous way. Moreover, a generalized fast dual ascent method is employed to implement distributed market-clearing efficiently. Finally, numerical results indicate that the proposed model could guarantee secure operation of the distribution system with P2P energy trading, and the solution method enjoys good convergence performance.

24 POWER TRANSMISSION AND DISTRIBUTION↗
DOE OSTI2023

Implementation of Chemistry in the Athena++ Code

Chemistry plays a key role in many aspects of astrophysical fluids. Atoms and molecules are agents for heating and cooling, determine the ionization fraction, serve as observational tracers, and build the molecular foundation of life. We present the implementation of a chemistry module in the publicly available magnetohydrodynamic code Athena++ . We implement several chemical networks and heating and cooling processes suitable for simulating the interstellar medium (ISM). A general chemical network framework in the KIDA format is also included, allowing users to easily implement their own chemistry. Radiation transfer and cosmic-ray ionization are coupled with chemistry and solved with the simple six-ray approximation. The chemical and thermal processes are evolved as a system of coupled ordinary differential equations with an implicit solver from the CVODE library. We perform and present a series of tests to ensure the numerical accuracy and convergence of the code. Many tests combine chemistry with gas dynamics, including comparisons with analytic solutions, 1D problems of the photodissociation regions and shocks, and realistic 3D simulations of the turbulent ISM. We release the code with the new public version of Athena++ , aiming to provide a robust and flexible code for the astrochemical simulation community.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2020

nPINNs: Nonlocal physics-informed neural networks for a parametrized nonlocal universal Laplacian operator. Algorithms and applications

Physics-informed neural networks (PINNs) are effective in solving inverse problems based on differential and integro-differential equations with sparse, noisy, unstructured, and multifidelity data. PINNs incorporate all available information, including governing equations (reflecting physical laws), initial-boundary conditions, and observations of quantities of interest, into a loss function to be minimized, thus recasting the original problem into an optimization problem. In this paper, we extend PINNs to parameter and function inference for integral equations such as nonlocal Poisson and nonlocal turbulence models, and we refer to them as nonlocal PINNs (nPINNs). The contribution of the paper is three-fold. First, we propose a unified nonlocal Laplace operator, which converges to the classical Laplacian as one of the operator parameters, the nonlocal interaction radius $\delta$ goes to zero, and to the fractional Laplacian as $\delta$ goes to infinity. This universal operator forms a super-set of classical Laplacian and fractional Laplacian operators and, thus, has the potential to fit a broad spectrum of data sets. We also provide theoretical convergence rates with respect to $\delta$ and verify them via numerical experiments. Second, we use nPINNs to estimate the two parameters, $\delta$ and $\alpha$, characterizing the kernel of the unified operator. The strong non-convexity of the loss function yielding multiple (good) local minima reveals the occurrence of the operator mimicking phenomenon, that is, different pairs of estimated parameters could produce multiple solutions of comparable accuracy. Third, we propose another nonlocal operator with spatially variable order $\alpha(y)$, which is more suitable for modeling turbulent Couette flow. Our results show that nPINNs can jointly infer this function as well as $\delta$. More importantly, these parameters exhibit a universal behavior with respect to the Reynolds number, a finding that contributes to our understanding of nonlocal interactions in wall-bounded turbulence.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2025

Fast meta-solvers for 3D complex-shape scatterers using neural operators trained on a non-scattering problem

Three-dimensional target identification using scattering techniques requires high accuracy solutions and very fast computations for real-time predictions in some critical applications. We first train a deep neural operator (DeepONet) to solve wave propagation problems described by the Helmholtz equation in a domain without scatterers but at different wavenumbers and with a complex absorbing boundary condition. We then design two classes of fast meta-solvers by combining DeepONet with either relaxation methods, such as Jacobi and Gauss-Seidel, or with Krylov methods, such as GMRES and BiCGStab, using the trunk basis of DeepONet as a coarse-scale preconditioner. We leverage the spectral bias of neural networks to account for the lower part of the spectrum in the error distribution while the upper part is handled inexpensively using relaxation methods or fine-scale preconditioners. The meta-solvers are then applied to solve scattering problems with different shape of scatterers, at no extra training cost. We first demonstrate that the resulting meta-solvers are shape-agnostic, fast, and robust, whereas the standard standalone solvers may even fail to converge without the DeepONet. We then apply both classes of meta-solvers to scattering from a submarine, a complex three-dimensional problem. We achieve very fast solutions, especially with the DeepONet-Krylov methods, which require orders of magnitude fewer iterations than any of the standalone solvers.

97 MATHEMATICS AND COMPUTING↗
NASA NTRS1976

Transonic solutions of the Euler equations by the finite volume method

An investigation is conducted of the time-accurate convergence of representative transonic flows to a steady state under given constraints of time-accuracy. Factored explicit and implicit difference operators are used to accelerate the calculations. Attention is given to flow at a Mach number of 1.35 past a circular cylinder and supersonic flow past a NACA 0012 airfoil for three different Mach numbers. Questions of transonic wave behavior are considered along with the equations of motion and the characteristics of the mesh network.

Rizzi, A.↗
NASA NTRS1980

Deep convection on day 261 of GATE

The structural features of the deep convection observed on September 18, 1974, day 261 of the GARP Atlantic Tropical Experiment (GATE), as the ridge axis of a 700 mb wave passed the center of the GATE B-scale network are reported. Satellite and aircraft maps indicate the presence of clouds penetrating above 2.5 km into the middle troposphere organized in bands about 9 km apart and aligned roughly along the direction of the wind shear in the cloud layer. Radar echoes corresponding to cumulus convection of lifetime, peak height and peak rainfall rates on the orders of 30 min, 6 km and 1.3 mm/h, respectively, were observed to triple in number density as convergence at 950 hPa increased from 1.5 to 3 x 10 to the -5th/sec. The structural features of the radar echoes indicate that the day was similar to a mesoscale precipitation feature of Leary and Houe (1979), with the cluster consisting of many echoes appearing in succession. Data from aircraft penetrations of the deep convection reveal downdrafts accompanying the precipitation and updrafts immediately to their south. Shipboard and rawinsonde observations show that the convective downdrafts brought down air of low pseudo-equivalent potential temperature, with local surface convergence of up to 0.001/sec. Mean wind shears through the cloud layer to the top of a main cloud layer are found to be only 75% greater than those of Malkus (1958) for the Caribbean, with shears just above the cloud base several factors larger.

Warner, C.↗
NASA NTRS1998

A Survey of Applications and Research in Integrated Design Systems Technology

The initial part of the study was begun with a combination of literature searches, World Wide Web searches, and contacts with individuals and companies who were known to members of our team to have an interest in topics that seemed to be related to our study. There is a long list of such topics, such as concurrent engineering, design for manufacture, life-cycle engineering, systems engineering, systems integration, systems design, design systems, integrated product and process approaches, enterprise integration, integrated product realization, and similar terms. These all capture, at least in part, the flavor of what we describe here as integrated design systems. An inhibiting factor in this inquiry was the absence of agreed terminology for the study of integrated design systems. It is common for the term to be applied to what are essentially augmented Computer-Aided Design (CAD) systems, which are integrated only to the extent that agreements have been reached to attach proprietary extensions to proprietary CAD programs. It is also common for some to use the term integrated design systems to mean a system that applies only, or mainly, to the design phase of a product life cycle. It is likewise common for many of the terms listed earlier to be used as synonyms for integrated design systems. We tried to avoid this ambiguity by adopting the definition of integrated design systems that is implied in the introductory notes that we provided to our contacts, cited earlier. We thus arrived at this definition: Integrated Design Systems refers to the integration of the different tools and processes that comprise the engineering, of complex systems. It takes a broad view of the engineering of systems, to include consideration of the entire product realization process and the product life cycle. An important aspect of integrated design systems is the extent to which they integrate existing, "islands of automation" into a comprehensive design and product realization environment. As the study progressed, we relied increasingly upon a networking approach to lead us to new information. The departure point for such searches often was a government-sponsored project or a company initiative. The advantage of this approach was that short conversations with knowledgeable persons would usually cut through confusion over differences of terminology, thereby somewhat reducing the search space of the study. Even so, it was not until late in our eight-month inquiry that we began to see signs of convergence of the search, in the sense that a number of the latest inquiries began to turn up references to earlier contacts. As suggested above, this convergence often occurred with respect to particular government or company projects.

Source record↗
DOE OSTI2020

nPINNs: nonlocal Physics-Informed Neural Networks for a parametrized nonlocal universal Laplacian operator. Algorithms and Applications

Physics-informed neural networks (PINNs) are effective in solving inverse problems based on differential and integro-differential equations with sparse, noisy, unstructured, and multifidelity data. PINNs incorporate all available information, including governing equations (reflecting physical laws), initial-boundary conditions, and observations of quantities of interest, into a loss function to be minimized, thus recasting the original problem into an optimization problem. In this paper, we extend PINNs to parameter and function inference for integral equations such as nonlocal Poisson and nonlocal turbulence models, and we refer to them as nonlocal PINNs (nPINNs). The contribution of the paper is three-fold. First, we propose a unified nonlocal Laplace operator, which converges to the classical Laplacian as one of the operator parameters, the nonlocal interaction radius δ goes to zero, and to the fractional Laplacian as δ goes to infinity. This universal operator forms a super-set of classical Laplacian and fractional Laplacian operators and, thus, has the potential to fit a broad spectrum of data sets. We provide theoretical convergence rates with respect to δ and verify them via numerical experiments. Second, we use nPINNs to estimate the two parameters, δ and α, characterizing the kernel of the unified operator. The strong non-convexity of the loss function yielding multiple (good) local minima reveals the occurrence of the operator mimicking phenomenon, that is, different pairs of estimated parameters could produce multiple solutions of comparable accuracy. Third, we propose another nonlocal operator with spatially variable order α(γ), which is more suitable for modeling turbulent Couette flow. Our results show that nPINNs can jointly infer this function as well as δ. More importantly, these parameters exhibit a universal behavior with respect to the Reynolds number, a finding that contributes to our understanding of nonlocal interactions in wall-bounded turbulence.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2024

Online MCMC Thinning with Kernelized Stein Discrepancy

A fundamental challenge in Bayesian inference is efficient representation of a target distribution. Many nonparametric approaches do so by sampling a large number of points using variants of Markov chain Monte Carlo (MCMC). Here, we propose an MCMC variant that retains only those posterior samples which exceed a kernelized Stein discrepancy (KSD) threshold, which we call KSD thinning. We establish the convergence and complexity trade-offs for several settings of KSD thinning as a function of the KSD threshold parameter, sample size, and other problem parameters. We provide experimental comparisons against other online nonparametric Bayesian methods that generate low-complexity posterior representations. We observe superior consistency/complexity trade-offs across a range of settings including MCMC sampling on two Bayesian inference problems from the biological sciences, and 10 × inference speedup and storage reduction for Bayesian neural networks with no loss of accuracy and no increase in training time. Our code is available at https://github.com/colehawkins/KSD-Thinning.

Bayesian inference↗
NASA NTRS2020

PPDIST, global 0.1° daily and 3-hourly precipitation probability distribution climatologies for 1979–2018

We introduce the Precipitation Probability DISTribution (PPDIST) dataset, a collection of global high-resolution (0.1°) observation-based climatologies (1979–2018) of the occurrence and peak intensity of precipitation (P) at daily and 3-hourly time-scales. The climatologies were produced using neural networks trained with daily P observations from 93,138 gauges and hourly P observations (resampled to 3-hourly) from 11,881 gauges worldwide. Mean validation coefficient of determination (R^(2)) values ranged from 0.76 to 0.80 for the daily P occurrence indices, and from 0.44 to 0.84 for the daily peak P intensity indices. The neural networks performed significantly better than current state-of-the-art reanalysis (ERA5) and satellite (IMERG) products for all P indices. Using a 0.1 mm 3 per h threshold, P was estimated to occur 12.2%, 7.4%, and 14.3% of the time, on average, over the global, land, and ocean domains, respectively. The highest P intensities were found over parts of Central America, India, and Southeast Asia, along the western equatorial coast of Africa, and in the intertropical convergence zone.

Hylke E. Beck↗
DOE OSTI2021

Tensor network study of the m = 1/2 magnetization plateau in the Shastry-Sutherland model at finite temperature

The two-dimensional infinite projected entangled pair state tensor network is evolved in imaginary time with the full update (FU) algorithm to simulate the Shastry-Sutherland model in a magnetic field at finite temperature directly in the thermodynamic limit. We focus on the phase transition into the m = 1/2 magnetization plateau, which was observed in experiments on SrCu 2 (BO 3 ) 2 . For the largest simulated bond dimension, the early evolution in the high-temperature regime is simulated with the simple update (SU) scheme and then, as the correlation length increases, continued with the FU scheme towards the critical regime. We apply a small symmetry-breaking bias field and then extrapolate towards zero bias using a simple scaling theory in the bias field. The combined SU + FU scheme provides an accurate estimate of the critical temperature, even though the results could not be fully converged in the bond dimension in the vicinity of the transition. Here, the critical temperature estimate is improved with a generalized scaling theory that combines two divergent length scales: One due to the bias, and the other due to the finite bond dimension. The obtained results are consistent with the transition being in the universality class of the two-dimensional classical Ising model. The estimated critical temperature is 3.5(2) K, which is well above the temperature 2.1 K used in the experiments.

2-dimensional systems↗
DOE OSTI2023

Automated reaction kinetics and network exploration (Arkane): A statistical mechanics, thermodynamics, transition state theory, and master equation software

The open-source statistical mechanics software described here, Arkane–Automated Reaction Kinetics and Network Exploration–facilitates computations of thermodynamic properties of chemical species, high-pressure limit reaction rate coefficients, and pressure-dependent rate coefficient over multi-well molecular potential energy surfaces (PES) including the effects of collisional energy transfer on phenomenological kinetics. Arkane can use estimates to fill in information for molecules or reactions where quantum chemistry information is missing. The software solves the internal energy master equation for complex unimolecular reaction systems. Inputs to the software include converged electronic structure computations performed by the user using a variety of supported software packages (Gaussian, Molpro, Orca, TeraChem, Q-Chem, Psi4). The software outputs high-pressure limit rate coefficients and pressure-dependent phenomenological rate coefficients, as well as computed thermodynamic properties (enthalpy, entropy, and constant pressure heat capacity) with added energy corrections. Some of the key features of Arkane include treatment of 1D, 2D or ND hindered internal rotation modes, treatment of free internal rotation modes, quantum tunneling effect consideration, transition state theory (TST) and Rice-Ramsperger-Kassel-Marcus (RRKM) rate coefficient computations, master equation solution with four implemented methods, inverse-Laplace transform of high-pressure limit rate coefficients into the energy domain, energy corrections based on bond-additivity or isodesmic reactions, automated and efficient PES exploration, and PES sensitivity analysis. The present work describes the design of Arkane, how it should be used, and refers to the theory that it employs. Arkane is distributed via the RMG-Py software suite (https://github.com/ReactionMechanismGenerator/RMG-Py).

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2026

Explainable physics-based constraints on reinforcement learning for accelerator optimization

We present a reinforcement learning (RL) framework for optimizing particle accelerator experiments that builds explainable physics-based constraints on agent behavior. The goal is to increase transparency and trust by letting users verify that the agent’s decision-making process incorporates suitable physics. Our algorithm uses a learnable surrogate function for physical observables, such as energy, and uses them to fine-tune how actions are chosen. This surrogate can be represented by a neural network or by an interpretable sparse dictionary model. We test our algorithm on a range of particle accelerator optimization environments designed to emulate the Continuous Electron Beam Accelerator Facility at Jefferson Lab. By examining the mathematical form of the learned constraint function, we are able to confirm the agent has learned to use the established physics of each environment. In addition, we find that the introduction of a physics-based surrogate enables our RL algorithms to reliably converge for difficult high-dimensional accelerator optimization environments.

explainability↗
DOE OSTI2024

Respecting causality for training physics-informed neural networks

While the popularity of physics-informed neural networks (PINNs) is steadily rising, to this date PINNs have not been successful in simulating dynamical systems whose solution exhibits multi-scale, chaotic or turbulent behavior. In this work we attribute this shortcoming to the inability of existing PINNs formulations to respect the spatio-temporal causal structure that is inherent to the evolution of physical systems. We argue that this is a fundamental limitation and a key source of error that can ultimately steer PINN models to converge towards erroneous solutions. We address this pathology by proposing a simple re-formulation of PINNs loss functions that can explicitly account for physical causality during model training. We demonstrate that this simple modification alone is enough to introduce significant accuracy improvements, as well as a practical quantitative mechanism for assessing the convergence of a PINNs model. Here we provide state-of-the-art numerical results across a series of benchmarks for which existing PINNs formulations fail, including the chaotic Lorenz system, the Kuramoto–Sivashinsky equation in the chaotic regime, and the Navier–Stokes equations. To the best of our knowledge, this is the first time that PINNs have been successful in simulating such systems, introducing new opportunities for their applicability to problems of industrial complexity.

97 MATHEMATICS AND COMPUTING↗
NASA NTRS1986

Meso-beta scale perturbations of the wind field by thunderstorm cells

Data from the high density storm-scale rawinsonde network of the Severe Environmental Storms and Mesoscale Experiment revealed temporal and spatial changes in the divergence fields of the troposphere in response to severe storm evolution on May 2, 1979; these changes were detectable on the meso-beta scale. This unique set of data was subsequently used to study the evolution of the wind, divergence and vertical motion fields in the presence of intense convection. Mid- and upper-tropospheric divergence was superimposed over low-level convergence. The divergence, which has a maximum value of .0004/s, occurred 75 to 100 km upwind as well as over the tornadic cells. To the south of the storm cells, the kinematic pattern was in reverse, upper level convergence was superimposed over low-level divergence. A vertical motion doublet was found to ascend over the squall line and descend about 70 km south of the squall line. It is suggested that the following effects are accountable for the nature of the kinematic fields: (1) blocking of tropospheric environmental flow by the storm cells, (2) anvil outflows, particularly from the tornadic cells, and (3) divergence from the exit region of the jet stream.

Ulanski, S. L.↗
DOE OSTI2025

Cyber‐Resilient Distributed Energy Resource Control Algorithms for Smart Distribution Grids

ABSTRACT This paper focuses on the development of cyber‐resilient gradient‐based optimisation algorithms and theoretical proof for grid‐interactive distributed energy resource (DER) control to enable two grid services of virtual power plants (VPPs) dispatch and grid voltage regulation, considering the communication and security impacts. Firstly, the combined DER dispatch and voltage regulation as a real‐time gradient‐based optimisation problem is recapped. Thereafter, we consider a probabilistic traffic model to characterise packet delays and loss in a communication network, and study how the delays enter the process of information exchange among the grid measurement units, local DER controllers and the grid control centre that execute this control algorithm in a coordinated manner. Then, a strategy combining delay thresholds and message update rules is proposed to immunity the asynchrony resulting from the communications traffic and it avoids possible numerical instabilities and sensitivities of the power tracking and voltage regulation capabilities, resulting as cyber‐resilient DER control algorithms. Additionally, their convergence is theoretically proved. Effectiveness of proposed cyber‐resilient algorithms has been validated on the IEEE 37‐bus system in terms of convergence, VPP tracking and voltage regulation performance for smart distribution systems with high penetration of DERs.

24 POWER TRANSMISSION AND DISTRIBUTION↗
NASA NTRS2002

A Downscaling Analysis of the Urban Influence on Rainfall: TRMM Satellite Component AMS Conference on Satellite Meteorology and Oceanography

A recent publication by Shepherd et al. (2002) demonstrated the feasibility of using TRMM precipitation radar (PR) estimates to identify precipitation anomalies caused by urbanization. The approach is particularly useful for investigating this global process because TRMM data span large portions of the globe and comprise an extended temporal dataset. Recent literature suggests that urbanized regions of Houston, Texas may be influencing lightning and precipitation formation over and downwind of the city. Possible mechanisms include: (1) enhanced convergence through interactions between the sea breeze, Galveston bay breeze, and urban heat island circulations, (2) enhanced convergence due to increased surface roughness over the city and/or destabilization of the boundary layer by the UHI, or (3) enhanced cloud condensation nuclei due to urban and industrial aerosol sources. In this study, a downscaling analysis of spatial and temporal trends in rainfall around the Houston Area is being conducted. The downscaling analysis concept involves identifying and quantifying urban rainfall anomalies at progressively smaller spatial and temporal scales using the TRMM satellite, ground-based radar, and a dense network of rain gauges. The goal is to test the hypothesis that the Houston urban district and regions in the climatological downwind region of the city exhibit enhanced rainfall amounts relative to the climatological upwind regions. TRMM was launched in 1997 and currently operates in a low-inclination (35 deg), non-sun-synchronous orbit at an altitude of 402 km (350 km prior to August 2001). The satellite analysis follows the methodologies described in Shepherd et al. (2002). Nearly five years of TRMM PR-derived mean monthly rainfall estimates are utilized to produce annual and warm season isohyetal analyses around Houston. Early results indicate that rainfall rates (mm/h) for the entire period are largest within 100 km northeast and east of Houston (e.g. the "hypothesized downwind region"). The mean rainfall rate over the Houston urban center is 30.5% larger than the upwind control region. The mean rainfall rate in the downwind region is 34.4% larger than the upwind region. An analysis of a parameter called the urban rainfall ratio (URR) illustrates that 65% (88%) of the satellite-derived rainfall rates in the downwind (upwind control) region are greater (less) than the mean background rainfall rate of the entire study region. When the data is stratified by summer months from 1998 to 2001 (June-August), even greater influence over and downwind of the urban area is observed in the statistics. This result is consistent with published reports of urban-generated rainfall being more prevalent in the warm season. The research demonstrates that the evolving TRMM satellite climatology is a credible way to detect mesoscale precipitation signatures that may be linked to urbanization. Early results also corroborate recent findings on Houston-induced convection/drainfall anomalies. Burian and Shepherd will report on other aspects of the downscaling analysis in future forums, but early rain gauge results are consistent with the satellite-based observations.

Shepherd, J. Marshall↗