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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 145 records · Page 8
All sourcesNASA NTRSDOE OSTI
DOE OSTI2021

Towards a reliable assessment of charging effects during surface analysis: Accurate spectral shapes of ZrO 2 and Pd/ZrO 2 via X-ray Photoelectron Spectroscopy

X-ray Photoelectron Spectroscopy of large bandgap or insulating material surfaces relies on an effective mechanism that compensates for the emission (loss) of electrons by maintaining the material surface at a steady-state uniform potential. While a steady-state may be attained by utilizing an active compensation, such as low power electron emitting filament, there is the possibility that the surface potential is not uniform over the area analyzed, leading to peak shifts and incorrect spectral interpretation. Here, in this work, a spectral data processing method based on mapping the ZrO 2 and Pd/ZrO 2 surfaces utilizing photoemission peak binding energy is proposed, which provides information about the response of specific material surfaces to charge compensation. Spectromicroscopy of ZrO 2 and Pd/ZrO 2 surfaces without spatial information is used to monitor the efficacy of charge compensation. Exploiting counts distributed over many bins require the use of procedures and algorithms essential to practical mapping peak positions. Iterative singular value decomposition is therefore introduced and utilized as a means of efficiently delivering spatially resolved spectra from which binding energy for peaks is computed. The concepts developed in this work result in robust and accurate peak models of ZrO 2 and Pd/ZrO 2 that can be applied in XPS analysis of not only ZrO 2 but other large bandgap or insulating material surfaces. Supporting arguments for a peak model representing signal from Zr 3p and Pd 3d are developed within this work are presented.

36 MATERIALS SCIENCE↗
DOE OSTI2020

A multiscale cohesive law for carbon fiber networks

Better predictive models of mechanical failure in low-weight heat shield composites would aid material certification for missions with aggressive atmospheric entry conditions. In this study, we develop such a model for the rapid engineering analysis of the failure limits of phenolic impregnated carbon ablator (PICA) - a leading heat shield material whose structural component is a carbon fiber network. We hypothesize inelastic deformation failure mechanisms and model their behavior using molecular dynamics simulations to calculate the binding energy. We then upscale this binding energy to the macroscale using a renormalization argument. The approach delivers insightful and reasonably accurate macroscale predictions that compare favorably to experiments. In application, the model is validated for a particular variety of PICA by comparison to experiment and would then be used to study design scenarios in different entry conditions.

36 MATERIALS SCIENCE↗
DOE OSTI2022

Smoothed particle hydrodynamics modeling and analysis of oxide reduction process for uranium oxides

A common kinetic feature for oxide reduction chemical/electrochemical processes is oxygen transport via a porous metallic layer, which has been considered as a rate-determining step for reducing uranium oxides to metallic uranium. Accounting this kinetic behavior must involve the resolution of the moving reactive interface between shrinking oxide and expanding metal phases. This study presents a numerical model using smoothed particles hydrodynamics (SPH) to effectively deal with the evolution of the shrinking core reaction interface and oxygen transport via mass transfer of lithium oxide (Li 2 O) species in multiple mass transfer domains. We successfully validated the proposed model against a theoretical derivation for the oxide reduction process handling a shrinking oxide core with molten salt and metal ash medium on a simple planar geometry. Armed with successful validation results, the model examined a realistic reactant geometry to extend the arguments beyond the one-dimensional analyses, allowing the proposed model to apply to general application scenarios with multi-dimensional geometry. Here, this study demonstrated that the proposed model could simulate and evaluate an arbitrary reaction basket design without iterative experimental trials, which is prohibitive for a scaled high-temperature molten salt study in an inert environment. The construct potentially provides not only deep insights on multiphysics behaviors governing the process dynamics but also a robust framework for evaluating and screening candidate basket designs in the most cost-effective manner.

11 NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗
DOE OSTI2021

An embedded variable step IMEX scheme for the incompressible Navier–Stokes equations

This report presents a series of implicit–explicit (IMEX) variable stepsize algorithms for the incompressible Navier–Stokes equations (NSE). Here, IMEX means the nonlinear term is treated fully explicitly while the remaining terms are treated implicitly. With the advent of new computer architectures there has been growing demand for low memory solvers of this type. The addition of time adaptivity improves the accuracy and greatly enhances the efficiency of the algorithm. We prove energy stability of an embedded first–second order IMEX pair. For the first order member of the pair, we prove stability for variable stepsizes, and analyze convergence. We believe this to be the first proof of this type for a variable stepsize IMEX scheme for the incompressible NSE. We then define and test a variable stepsize, variable order IMEX scheme using these methods. Our work contributes several firsts for IMEX NSE schemes, including an energy argument and error analysis of a two-step, variable stepsize method, and embedded error estimation for an IMEX multi-step method.

42 ENGINEERING↗
DOE OSTI2024

New insights into the flow dynamics of a deep freshwater aquifer in the semi-arid and saline Cuvelai-Etosha Basin, Northern Namibia: Results of a multi-environmental tracer study

Study region A paleo-megafan system of the Cubango River in the northern parts of the semi-arid Cuvelai-Etosha Basin, shared by Angola and Namibia. It hosts a deep freshwater aquifer, the so-called Kalahari-Ohangwena 2 (KOH-2), with the potential to resolve the imminent regional water supply shortages. Study focus Hydrogeochemical and multi-environmental tracer studies incorporating the use of age tracers 14 C, 36 Cl, 81 Kr and 4 He to determine the age of groundwater and provide insights into the flow dynamics of the KOH-2. New hydrological insights for the region Stable water isotopes and noble gas thermometry show that in a period with higher rainfall and recharge, temperatures were at least 3 – 4 °C lower than today. Several arguments led to the conclusion that younger groundwater, possibly of an age of 35,000 years, is mixed with ancient saline pore water. These include: 1) the correlation of measured 36 Cl and 81 Kr ratios, as well as 4 He concentrations, using a binary mixing model, and 2) the substantial variation in 81 Kr ages, ranging from 40,000 to 170,000 years, over relatively short distances—a phenomenon challenging to explain by advective groundwater flow equations. Consequently, the ages derived from 81 Kr measurements serve as indicators of the extent of freshening and therefore describe mixing ages rather than absolute travel times.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2026

Surrogate model evaluation and building energy benchmarking for commercial buildings

Building energy consumption benchmarking involves challenges associated with various energy patterns for different building types; heating, ventilating, and air-conditioning (HVAC) system types; and climates. Given significant variation in energy use patterns, accurate prediction of long-term energy use using surrogate models remains challenging. Multiple linear regression (MLR) is commonly used for building energy benchmarking because of its simple structure; however, it lacks accuracy compared to other black-box models. Although many studies have compared surrogate models and offer guidance on model selection based on metrics, they do not provide detailed analysis on improving the surrogate model accuracy. In this paper, we implement a surrogate model using polynomial ridge regression (i.e., MLR with interaction terms combined with ridge regularization) for small office and retail strip mall buildings across six HVAC system types and all climate zones, for electricity and natural gas in baseline and proposed scenarios. A simulation workflow is developed using OpenStudio TM /EnergyPlus TM to generate simulation data using measures over a wide range of efficiency inputs. Enhancements based on statistical insights are used for improving the model accuracy using filters, input transformations, and change points. Surrogate models achieved average coefficient of variation of the root mean squared error (CVRMSE) values of 2.17, 1.06, 2.05, and 3.26 for proposed electricity, proposed natural gas, baseline electricity, and baseline natural gas, respectively, with enhancements reducing CVRMSE by an average of 14.9% across all combinations. We provide model interpretation via Shapley additive explanations to determine which input variables most influence energy consumption and provide supportive arguments for enhancements.

32 ENERGY CONSERVATION, CONSUMPTION, AND UTILIZATI↗
DOE OSTI2020

Critique on “A Revisit of Navier-Stokes Equation”

In a recently published work (Sheng, 2020), Sheng identified inconsistencies in the concepts and principles leading to the Navier–Stokes equations and proposed a new asymmetric “friction tensor” to resolve these inconsistencies. We show that this friction tensor can be interpreted as the non-isotropic part of a vorticity-influenced viscous stress tensor following the analysis in Berdahl and Strang (1986). The asymmetric stress tensor however violates the principles of mechanical equilibrium in fluid flows that are free of external or body couples and is therefore non-physical in classical continuum hydrodynamics. We refute the arguments in favour of the asymmetric stress tensor in Sheng (2020) whilst also demonstrating that the friction tensor leads to the incorrect form of the Navier–Stokes equations in non-Cartesian co-ordinates and its ability to recover the correct governing equations in Cartesian co-ordinates is fortuitous.

asymmetric↗
DOE OSTI2022

Locating fast-varying line disturbances with the frequency mismatch

In an attempt to provide an efficient method for line disturbance identification in complex networks of diffusively coupled agents, we recently proposed to leverage the frequency mismatch. The frequency mismatch filters out the intricate combination of interactions induced by the network structure and quantifies to what extent the trajectory of each agent is affected by the disturbance. In this previous work, we provided some analytical evidence of its efficiency when the perturbation is assumed to be slow. Here we claim that the frequency mismatch performs actually well for most disturbance regimes. This is shown through a series of simulations and is backed up by an analytical argument. Therefore, we argue that the frequency mismatch is an efficient and elegant tool for line disturbance location in complex networks of diffusively coupled agents.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2020

Impact of the adhesion-force lever-arm “a” on the Rock ‘n’ Roll resuspension model and how to compute it from contact mechanics

The paper proposes a methodology to fill a gap in the context of mechanistic particle resuspension models related to the adhesion and lift force lever arms ( a ): to date, only one experimental observation exists from a centrifuge experiment with a specific particle/surface pair which found r P / a = 100 and assumed that the contact points were symmetric with respect to the particle center. However, the Reeks and Hall’s (2001) model is highly sensitive to this parameter, which therefore cannot be used as-is for different particle diameters or materials. This paper proposes a methodology to compute the adhesion and lift force lever arms ( a A and a L , respectively) based on Atomic Force Microcopy (AFM) surface roughness measurements and contact mechanics arguments. In practice, a spherical, perfectly smooth particle is brought in contact (computationally) with the measured surface roughness and is then rotated by the point of contact to determine the two or more asperities over which the particle would sit on the surface. A method to compute the asperity radius of curvature is devised to compute the asperity deformation and the correct partitioning of the total deformation between the particle and the asperity is presented. For the glass surface under consideration, the asperity deformation was negligible, i.e., it was below the van der Waals radius, which is the limit of applicability of contact mechanics. The Reeks and Hall’s (2001) model is then extended to account for the joint probability of a A and a L . Significant differences in particle resuspended after a day in common atmospheric conditions are found between the approach that uses the lever-arm distributions or their mean values. Also, important differences are found when comparing the lever-arm distribution and r P / a = 100. Hence, one should be cautious of using r P / a = 100 for surface/particle pairs differing from those in the original study. Finally, limits of applicability of the theories used are presented together with considerations regarding how to extend the method to non-spherical particles and different materials.

42 ENGINEERING↗
DOE OSTI2025

A Markov chain Monte Carlo (MCMC) Bayesian inference approach to analyze apparent activation barriers and reaction orders from microreactor data

Statistical analysis of steady-state catalytic kinetic data is often limited by data sparsity due to the slow pace at which the data is collected. Data sparsity and limitations in statistical analysis make it difficult to differentiate between mechanistic models and catalytic sites. A Bayesian inference tool is reported for catalysis researchers to estimate error in the determination of reaction orders from steady state microreactor data. The benefits of a Bayesian inference approach are discussed, as an alternative to the more common frequentist approach. The approach incorporates prior knowledge of the system and the data collected to form an error estimate on reaction orders. We investigated the effects of three distinct data treatments—individual fitting of trials, pooled analysis, and constrained regression methods—on the precision and uncertainty of reaction order determinations. To assess the robustness of our findings, we conducted sensitivity analyses to evaluate the influence of Bayesian parameters on uncertainty estimation. Additionally, we utilized synthetic data to illustrate how data quality impacts the precision of uncertainty assessments. We show Bayesian analysis can obtain a more precise estimation of error with a sparse data set than a frequentist analysis. Finally, this work provides strong evidence that the adoption of Bayesian analysis of kinetic data may help researchers make more precise arguments as to the strength of their evidence for a particular mechanistic hypothesis, or in comparing across different catalysts.

42 ENGINEERING↗
DOE OSTI2024

Permutation-adapted complete and independent basis for atomic cluster expansion descriptors

Atomic cluster expansion (ACE) methods provide a systematic way to describe particle local environments of arbitrary body order. For practical applications it is often required that the basis of cluster functions be symmetrized with respect to rotations and permutations. Existing methodologies yield sets of symmetrized functions that are over-complete. These methodologies thus require an additional numerical procedure, such as singular value decomposition (SVD), to eliminate redundant functions. In this work, it is shown that analytical linear relationships for subsets of cluster functions may be derived using recursion and permutation properties of generalized Wigner symbols. From these relationships, subsets (blocks) of cluster functions can be selected such that, within each block, functions are guaranteed to be linearly independent. It is conjectured that this block-wise independent set of permutation-adapted rotation and permutation invariant (PA-RPI) functions forms a complete, independent basis for ACE. Along with the first analytical proofs of block-wise linear dependence of ACE cluster functions and other theoretical arguments, numerical results are offered to demonstrate this. The utility of the method is demonstrated in the development of an ACE interatomic potential for tantalum. Using the new basis functions in combination with Bayesian compressive sensing sparse regression, some high degree descriptors are observed to persist and help achieve high-accuracy models.

Angular momentum↗
DOE OSTI2026

A parametric study of slow dynamic nonlinear elasticity with comparisons to models

Several phenomenological models that aspire to quantitative description of anomalous nonlinear mesoscopic elasticity are reviewed and compared with laboratory measurements. This class of nonlinearity, best known perhaps for slow dynamics and aging, is seen widely in imperfectly consolidated granular solids but is not well understood. Typical slow dynamic tests show that a modest conditioning oscillatory "pump" strain depresses material stiffness, which then recovers like the logarithm of time after conditioning ceases. Several phenomenological models based on physical arguments have been proposed that predict the material stiffness response to arbitrary pump strain histories during conditioning and recovery. Approximate closed form and numerical solutions to the models are presented that predict the quantitative influence of three key pump parameters: the pump's strain amplitude, the pump's strain rate, and the pump’s duration. Laboratory measurements on Berea sandstone, concrete and a confined single aluminum bead find that slow dynamic responses are linear in pump strain and independent of pump frequency. Measurements also show that, after pump-off, stiffness recovers over times far longer than the pump duration. These observations and others are compared to model predictions. One of the considered models, based on a picture of fast brittle damage and slow healing, successfully matches all these behaviors.

36 MATERIALS SCIENCE↗
DOE OSTI2026

Revisiting the relationship between demand growth and electricity prices

Here, in this Commentary, we aim to clarify the relationship between electricity demand and prices in the short- and longer-term. We outline three dimensions that shape this relationship: system capacity utilization, system expansion costs, and cost allocation in the rate design process. We explain why demand growth has historically been largely associated with falling electricity prices and explore arguments that future C&I demand growth may increase prices.

O'Shaughnessy, Eric [Lawrence Berkeley National La↗
DOE OSTI2023

Preference for a pressure-induced 3D structure after 1T-HfSe 2

Extensive crystal structure prediction searches provide evidence of two 3D structures with orthorhombic (Immm) and monoclinic (C2/m) space groups as reasonable candidates for the first pressure-induced phase of 1T-HfSe 2 . Our candidates are compared with two recent proposals that keep the 2D nature of the ambient conditions phase and display hexagonal (P6 3 /mmc) and monoclinic (C2/m) symmetry, although the latter has a different structure than our proposed C2/m phase. Both of these 2D-like structures are discarded based on simple thermodynamic and kinetic arguments that can be extended to explain the pressure-induced polymorphic sequence of other transition metal dichalcogenides. The computed observables of our orthorhombic phase are fully consistent with the experimental structural and Raman data observed at low and high-pressure.

36 MATERIALS SCIENCE↗
DOE OSTI2026

Omega-Limit Sets and Input-To-State Stability in Power Grids with Switching Equilibria

This paper studies a power transmission system with both conventional generators (CGs) and distributed energy assets (DEAs) providing frequency control. We consider an operating condition with demand aggregating two dynamic components: one that switches between different values on a finite set, and one that varies smoothly over time. Such dynamic operating conditions may result from protection scheme activations, external cyber-attacks, or due to the integration of dynamic loads, such as data centers. Mathematically, the dynamics of the resulting system are captured by a system that switches between a finite number of vector fields - or modes -, with each mode having a distinct equilibrium point induced by the demand aggregation. To analyze the stability properties of the resulting switching system, we leverage tools from hybrid dynamic inclusions and the concept of ..omega.. -limit sets from sets. Specifically, we characterize a compact set that is semi-globally practically asymptotically stable under the assumption that the switching frequency and load variation rate are sufficiently slow. For arbitrarily fast variations of the load, we use a level-set argument with multiple Lyapunov functions to establish input-to-state stability of a larger set and with respect to the rate of change of the loads. The theoretical results are illustrated via numerical simulations on the IEEE 39-bus test system.

24 POWER TRANSMISSION AND DISTRIBUTION↗
DOE OSTI2020

Modeling magnetic fields with helical solutions to Laplace’s equation

The series solution to Laplace's equation in a helical coordinate system is derived and refined using symmetry and chirality arguments. These functions and their more commonplace counterparts are used to model solenoidal magnetic fields via linear, multidimensional curve-fitting. A judicious choice of functional forms, a small number of free parameters and sparse input data can lead to highly accurate, fine-grained modeling of solenoidal magnetic fields, including helical features arising from the winding of the solenoid, with overall field accuracy at better than one part per million.

46 INSTRUMENTATION RELATED TO NUCLEAR SCIENCE AND ↗
DOE OSTI2021

On the canonical formulation of gauge field theories and Poincaré transformations

We address the Hamiltonian formulation of classical gauge field theories while putting forward results some of which are not entirely new, though they do not appear to be well known. We refer in particular to the fact that neither the canonical energy momentum vector ( P μ ) nor the gauge invariant energy momentum vector ( P inv μ ) do generate space-time translations of the gauge field by means of the Poisson brackets: In a general gauge, one has to consider the so-called kinematical energy momentum vector and, in a specific gauge (like the radiation gauge in electrodynamics), one has to consider the Dirac brackets rather than the Poisson brackets. Similar arguments apply to rotations and to Lorentz boosts and are of direct relevance to the “nucleon spin crisis” since the spin of the proton involves a contribution which is due to the angular momentum vector of gluons and thereby requires a proper treatment of the latter. We conclude with some comments on the relationships between the different approaches to quantization (canonical quantization based on the classical Hamiltonian formulation, Gupta-Bleuler, path integrals, BRST, covariant canonical approaches).

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
DOE OSTI2023

Detailed comparison of renormalization scale-setting procedures based on the principle of maximum conformality

The Principle of Maximum Conformality (PMC), which generalizes the conventional Gell-Mann-Low method for scale-setting in perturbative QED to non-Abelian QCD, provides a rigorous method for achieving unambiguous scheme-independent, fixed-order predictions for physical observables consistent with the principles of the renormalization group. In addition to the original multi-scale-setting approach (PMCm), two variations of the PMC have been proposed to deal with ambiguities associated with the uncalculated higher order terms in the pQCD series, i.e. the single-scale-setting approach (PMCs) and the procedures based on ``intrinsic conformality" (PMC ∞ ). In this paper, we will give a detailed comparison of these PMC approaches by comparing their predictions for three important quantities R e+e– , R τ , and $Γ(H→b\bar{b}$) up to four-loop pQCD corrections. The PMCs approach determines an overall effective running coupling α s (Q) by the recursive use of the renormalization group equation, whose argument Q represents the actual momentum flow of the process. Our numerical results show that the PMCs method, which involves a somewhat simpler analysis, can serve as a reliable substitute for the full multi-scale PMCm method, and that it leads to more precise pQCD predictions with small residual scale dependence.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗