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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 1,711 records · Page 95
All sourcesNASA NTRSDOE OSTI
DOE OSTI2023

Complete collision data set for electrons scattering on molecular hydrogen and its isotopologues: IV. Vibrationally-resolved ionization of the ground and excited electronic states

Here, we present a comprehensive set of vibrationally-resolved cross sections for electron-impact ionization of molecular hydrogen and its isotopologues (H 2 , D 2 , T 2 , HD, HT, and DT) in both the ground and excited electronic states. We apply the adiabatic-nuclei molecular convergent close-coupling (MCCC) method to calculate cross sections from threshold to 1000 eV for ionization of the ground and excited vibrational levels of the X 1 Σ$^{+}_{g}$, B 1 Σ$^{+}_{u}$, C 1 π u , EF 1 Σ$^{+}_{g}$, a 3 Σ$^{+}_{g}$, and c 3 π u electronic states, representing all states with united-atoms-limit principle quantum number n=1–2. The cross sections are presented in graphical form and provided as both numerical values and analytic fit functions in supplementary data files. The data can also be downloaded from the MCCC database at mccc-db.org.

74 ATOMIC AND MOLECULAR PHYSICS↗
DOE OSTI2019

Simulation of shading and algal growth in experimental raceways

Many algae research groups use elevated experimental raceways to characterize algal biomass productivity. Side walls and a relatively large paddlewheel shade the culture and lower productivity, particularly in winter and with low culture depth. This paper presents a methodology to calculate shading for a given raceway shape: (1) develop a mesh of the inner surface geometry of the raceway; (2) offset the mesh horizontally in the x and y directions on the water surface as a function of wall height, solar zenith angle, and solar azimuth angle; (3) calculate the shaded area for each projected mesh with the shoelace algorithm; (4) use regression to develop a response surface for shaded area as a function of horizontal x and y offset. For each time step, the shaded area is calculated with the regression equation based on the x and y offset at that time step. The shading model was added to the Huesemann Algae Biomass Growth (HABG) model, which predicts algae growth rate as a function of water temperature and light intensity in algae culture layers. The shading model was evaluated with biomass concentrations from three Regional Algal Feedstock Testbed (RAFT) experiments with three different species of algae. The shading algorithm reduced the HABG estimate of productivity and improved the agreement with observed productivities. In the model, productivity was sensitive to the assumed light distribution below the water surface. Averaging light in each layer resulted in higher calculated growth rate than calculating growth separately in shaded and unshaded areas. Shaded area was sensitive to raceway orientation, water depth, and time of year. A north-south raceway orientation had less average shading in winter but more average shading in summer than an east-west orientation.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2017

Anyonic entanglement and topological entanglement entropy

We study the properties of entanglement in two-dimensional topologically ordered phases of matter. Such phases support anyons, quasiparticles with exotic exchange statistics. The emergent nonlocal state spaces of anyonic systems admit a particular form of entanglement that does not exist in conventional quantum mechanical systems. We study this entanglement by adapting standard notions of entropy to anyonic systems. We use the algebraic theory of anyon models (modular tensor categories) to illustrate the nonlocal entanglement structure of anyonic systems. Using this formalism, we present a general method of deriving the universal topological contributions to the entanglement entropy for general system configurations of a topological phase, including surfaces of arbitrary genus, punctures, and quasiparticle content. We analyze a number of examples in detail. Our results recover and extend prior results for anyonic entanglement and the topological entanglement entropy. - Highlights: • Entanglement of anyonic systems is studied using standard notions of entropy. • The algebraic theory of anyon models for higher genus surfaces is developed. • A general method for calculating topological entanglement entropy is presented. • Topological entanglement entropy originates from conservation of topological charge.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2018

A pedagogical intrinsic approach to relative entropies as potential functions of quantum metrics: The q–z family

The so-called q-z-Rényi Relative Entropies provide a huge two parameter family of relative entropies which include almost all well-known examples of quantum relative entropies for suitable values of the parameters. In this paper we consider a log-regularized version of this family and use it as a family of potential functions to generate covariant (0,2) symmetric tensors on the space of invertible quantum states in finite dimensions. The geometric formalism developed here allows us to obtain the explicit expressions of such tensor fields in terms of a basis of globally defined differential forms on a suitable unfolding space without the need to introduce a specific set of coordinates. To make the reader acquainted with the intrinsic formalism introduced, we first perform the computation for the qubit case, and then, we extend the computation of the metric-like tensors to a generic n-level system. By suitably varying the parameters q and z, we are able to recover well-known examples of quantum metric tensors that, in our treatment, appear written in terms of globally defined geometrical objects that do not depend on the coordinates system used. In particular, we obtain a coordinate-free expression for the von Neumann–Umegaki metric, for the Bures metric and for the Wigner–Yanase metric in the arbitrary n-level case.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2018

Raman scattering of photons by hydrogenlike ions I: A semirelativistic and nondipole approach

Going beyond the usual nonrelativistic treatments of Raman scattering of light by a ground-state electron in hydrogenic ions, we propose in this work a semirelativistic and nondipole approach in the case of inelastic process under the ionization threshold. This scheme is based, on the one hand, on the discrete semirelativistic Coulomb Sturmian basis sets, and on the other hand, on the direct Foldy–Wouthuysen interaction Hamiltonian derived recently from the Dirac equation with electromagnetic potentials (Hinschberger and Hervieux 2012) and confirmed by us to seventh order in powers of 1∕m. It includes the paramagnetic, the diamagnetic, the magnetic field–spin and the electric field–spin interactions. Moreover, the photon fields are expanded in electric and magnetic multipoles and nondipole effects are fully taken into account. On utilizing these ingredients, we build in detail the multipole expansion of the semirelativistic Raman scattering cross section when the photon energy is under the ionization threshold. For each type of the allowed multipole components, namely EE, MM and EM in the standard notations, suitable closed forms of total scattering cross sections are calculated for numerical computations. Such analytical expressions enable the evaluation of the contribution of each of these interaction operators and field multipoles in the scattering process.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2018

High precision statistical Landau gauge lattice gluon propagator computation vs. the Gribov–Zwanziger approach

In this article we report on lattice results for the Landau gauge gluon propagator using large statistical ensembles. In particular, the compatibility of the lattice data with the tree level predictions of the Refined Gribov–Zwanziger and the Very Refined Gribov–Zwanziger actions is analysed, complementing earlier work using small-scale statistics. Our results show that the data is well described by the tree level estimate only up to momenta p≲1 GeV and clearly favours the so-called Refined Gribov–Zwanziger scenario propagator. For the Very Refined Gribov–Zwanziger action, these results imply a particular relation between d=2 condensates. Furthermore, we also provide a global fit of the lattice data that interpolates between the above scenario at low momenta and the usual continuum one-loop renormalization improved perturbation theory after introducing an infrared log-regularizing term.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2019

Digital memcomputing: From logic to dynamics to topology

Digital memcomputing machines (DMMs) are a class of computational machines designed to solve combinatorial optimization problems. A practical realization of DMMs can be accomplished via electrical circuits of highly non-linear, point-dissipative dynamical systems engineered so that periodic orbits and chaos can be avoided. A given logic problem is first mapped into this type of dynamical system whose point attractors represent the solutions of the original problem. A DMM then finds the solution via a succession of elementary instantons whose role is to eliminate solitonic configurations of logical inconsistency (“logical defects”) from the circuit. By employing a supersymmetric theory of dynamics, a DMM can be described by a cohomological field theory that allows for computation of certain topological matrix elements on instantons that have the mathematical meaning of intersection numbers on instantons. We discuss the “dynamical” meaning of these matrix elements, and argue that the number of elementary instantons needed to reach the solution cannot exceed the number of state variables of DMMs, which in turn can only grow at most polynomially with the size of the problem. These results shed further light on the relation between logic, dynamics and topology in digital memcomputing.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2019

Viscosity spectral functions of resonating fermions in the quantum virial expansion

We consider two-component fermions with a zero-range interaction both in two and three dimensions and study their spectral functions of bulk and shear viscosities for an arbitrary scattering length. Here the Kubo formulas are systematically evaluated up to the second order in the quantum virial expansion applicable to the high-temperature regime. In particular, our computation of the bulk viscosity spectral function is facilitated by expressing it with the contact–contact response function, which can be measured experimentally under the periodic modulation of the scattering length. The obtained formulas are fully consistent with the known constraints on high-frequency tail and sum rule. Although our static shear viscosity agrees with that derived from the kinetic theory, our static bulk viscosity disagrees. Furthermore, the latter for three dimensions exhibits an unexpected non-analyticity of ζ∼(lna{sup 2})∕a{sup 2} in the unitarity limit a→∞, which thus challenges the “crossover” hypothesis.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2024

Neural architecture search via similarity adaptive guidance

Evolutionary neural network architecture search (ENAS) has attracted the attention of many experts due to its global optimization capabilities to automatically search for convolutional neural network architectures based on the target task. The current search space for ENAS is not to design a fully structured network, but to search for smaller cell architectures to reduce search costs. However, blind search strategies do not effectively utilize the potential experience of the population. In order to utilize the potential experience learned by the current population to guide the evolutionary search of the population, we propose a similarity guided neural network architecture search algorithm based on cell architecture, which utilizes the similarity between pairwise architectures in the population as empirical knowledge learned by the population. Our proposed algorithm provides a novel method for calculating architecture similarity, which calculates architecture similarity separately from the cell and macro-structure. Then we decouple the connections and operations in the cell and calculate connection and operation similarity separately. In addition, we propose adaptive similarity selection and binary tournament selection strategies to enhance the algorithm’s global and local search capabilities and effectively explore the search space. Finally, we design an improved single-point crossover operator to enhance the local search ability of the evolutionary operator. The experimental results show that SAGNAS is a competitive algorithm that achieves 97.44% and 81.60% in CIFAR10 and CIFAR100 with only 1.9 GPU-days spent.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2019

Interpreting mixing relationships in energetic melts to estimate vapor contribution and composition

Heterogeneous, glassy debris can be produced by energetic events such as near surface nuclear explosions and asteroid impacts. In these events, the resultant debris comprises a rapidly-cooled mixture of the projectile or bomb material with proximate materials such as soil and anthropogenic structures. Glasses formed in these events preserve inter and/or intra sample compositional variation reflecting complex mixtures of the precursor materials or their chemically fractionated products. Understanding formation mechanisms and chemical processes relating to energetic glass formation based on study of the end products requires an objective method for calculating the precursor components that mixed together to produce the final product. Here, we compare a set of multivariate linear-least squares approaches to address the unmixing problem of heterogeneous glasses including classical least squares (CLS), principal component analysis (PCA) and two multivariate curve resolution – alternating least squares (MCR-ALS) approaches. We generate a synthetic data set representing spatially resolved, compositional data in a set of heterogeneously mixed glasses to understand model sensitivity to precursor abundance and composition. We explore the impact of incomplete knowledge of the system prior to the formation of the melts on the resulting confidence and accuracy of the solution (i.e., the number, composition, and abundances of the precursor materials). We conclude that a closure and equality constrained MCR-ALS approach succeeds in identifying unrecognized precursor components and is a suitable alternative to CLS approaches when the investigator has incomplete knowledge of the starting precursor chemical compositions. Finally, we demonstrate application of this MCR-ALS approach to measurements of Trinitite.

38 RADIATION CHEMISTRY, RADIOCHEMISTRY, AND NUCLEA↗
DOE OSTI2018

Assessing the recent estimates of the global burden of disease for ambient air pollution: Methodological changes and implications for low- and middle-income countries

Highlights: • From 2013 to 2015, the Global Burden of Disease estimates for ambient air pollution increased by over one million deaths. • We reconstructed the global estimates to quantify the impact of changes in model inputs. • Much of the change was due to new studies and improved methods in calculating dose response functions. • For certain low-income countries the improved air pollution exposure assessment had a significant impact. • Complete documentation and implications of future input changes are essential. The Global Burden of Disease (GBD) is a comparative assessment of the health impact of the major and well-established risk factors, including ambient air pollution (AAP) assessed by concentrations of PM2.5 (particles less than 2.5 µm) and ozone. Over the last two decades, major improvements have emerged for two important inputs in the methodology for estimating the impacts of PM2.5: the assessment of global exposure to PM2.5 and the development of integrated exposure risk models (IERs) that relate the entire range of global exposures of PM2.5 to cause-specific mortality. As a result, the estimated annual mortality attributed to AAP increased from less than 1 million in 2000 to roughly 3 million for GBD in years 2010 and 2013, to 4.2 million for GBD 2015. However, the magnitude of the recent change and uncertainty regarding its rationale have resulted, in some cases, in skepticism and reduced confidence in the overall estimates. To understand the underlying reasons for the change in mortality, we examined the estimates for the years 2013 and 2015 to determine the quantitative implications of alternative model input assumptions. We calculated that the year 2013 estimates increased by 8% after applying the updated exposure data used in GBD 2015, and increased by 23% with the application of the updated IERs from GBD 2015. The application of both upgraded methodologies together increased the GBD 2013 estimates by 35%, or about one million deaths. We also quantified the impact of the changes in demographics and the assumed threshold level. Since the global estimates of air pollution-related deaths will continue to change over time, a clear documentation of the modifications in the methodology and their impacts is necessary. In addition, there is need for additional monitoring and epidemiological studies to reduce uncertainties in the estimates for low- and medium-income countries, which contribute to about one-half of the mortality.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2018

Simulating eroded soil organic carbon with the SWAT-C model

The soil erosion and associated lateral movement of eroded carbon (C) have been identified as a possible mechanism explaining the elusive terrestrial C sink of ca. 1.7-2.6 PgC yr(-1). Here we evaluated the SWAT-C model for simulating long-term soil erosion and associated eroded C yields. Our method couples the CENTURY carbon cycling processes with a Modified Universal Soil Loss Equation (MUSLE) to estimate C losses associated with soil erosion. The results show that SWAT-C is able to simulate well long-term average eroded C yields, as well as correctly estimate the relative magnitude of eroded C yields by crop rotations. We also evaluated three methods of calculating C enrichment ratio in mobilized sediments, and found that errors associated with enrichment ratio estimation represent a significant uncertainty in SWAT-C simulations. Furthermore, we discussed limitations and future development directions for SWAT-C to advance C cycling modeling and assessment.

Agriculture↗
DOE OSTI2022

An analytical method for identifying synergies between behind-the-meter battery and thermal energy storage

Electric utilities build generation capacity to meet the highest demand period, and they often pass on the costs associated with these peaking generators to building owners through demand charges. Building owners can minimize these demand charges by shifting energy use away from peak periods with behind-the-meter storage. This storage can include batteries, which can directly shift the metered load, or thermal energy storage, which can shift thermal-driven electric loads like air conditioning. However, there is a lack of research on how best to combine battery and thermal energy storage. In this study, we develop an analytical sizing method to calculate the potential demand reduction and annualized cost savings for different combinations of thermal and battery energy storage sizes. We show that adding batteries to a thermal energy storage system can increase the total system's load shaving potential. This is particularly true when the building has onsite photovoltaic generation or electric vehicle charging, which add significant variability to the load shape. We also show that for a given total storage size, selecting a higher fraction of thermal energy storage can significantly lower the cycling of the battery, and therefore extend the battery life. This, combined with the expected lower first cost of thermal energy storage materials compared to batteries, shows that hybrid energy storage systems can outperform a standalone battery or standalone thermal storage system. Assuming the thermal storage has a capital cost 6x lower than the battery, our analysis shows that the optimal system is 71% thermal energy storage and 29% battery energy storage for a scenario with electric vehicle charging. The annualized cost savings for this system are $48.6 k/yr, whereas an equivalently sized standalone thermal energy storage system would provide annualized cost savings of $28.5 k/yr and a standalone battery would lead to savings of $8.72 k/yr. The hybrid system also reduces battery cycling by 52% compared to a standalone battery, extending battery lifetime.

25 ENERGY STORAGE↗
DOE OSTI2025

Pseudoatom molecular dynamics plasma microfields

Spectral lines are powerful diagnostic tools for both laboratory and astrophysical plasmas, as their shape is sensitive to the plasma environment. The low-frequency component of the electric microfield is an important input for semi-analytic line broadening codes. Here, in this paper, we detail a new method of calculating plasma microfields using configuration-resolved pseudoatom molecular dynamics. This approach accounts for both quantum atomic structure and N-body effects, similar to density functional theory molecular dynamics, but with less computational cost. We present pseudoatom microfields at plasma conditions relevant for recent high energy density laboratory astrophysics experiments conducted at the Sandia Z-Machine, National Ignition Facility, and Linac Coherent Light Source. Compared to established microfield codes we find moderate deviations at solid density conditions and strong agreement at lower plasma densities.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2020

Prediction of the thermal-hydraulic-mechanical response of a geological repository at large scale and sensitivity analyses

To better understand the Thermal-Hydraulic-Mechanical (THM) response of the rock caused by the high-level radioactive waste (HLW) released heat in the Callovo-Oxfordian formation (COx) in the near-field and far-field areas, a series of coupled THM modelling is performed. This study presents a case study based on the French geological repository for HLW (Cigéo project) to better assess modelling of deep geological repositories (DGR) within the DECOVALEX-2019 framework. In this study, the proposed coupled THM model, implemented in the platform of COMSOL, is validated by comparing the modelled THM results for a point heat source in an infinite rock mass with an analytical solution. It is also validated by comparing its thermal component for the Base Case with accurate results calculated using another numerical method. To shorten the calculation time, the DGR is modelled using six cuboid blocks representing 162 HLW cells and only six central HLW cells of interest modelled in detail. This simplification is validated. This model can easily be used to model not only the near-field THM response of the rock but also the far-field THM response. The influence of the boundary conditions applied on the gallery wall, HLW cell walls, and external surfaces of the model and the influence of different vertical dimensions of the geometry are studied. The sensitivity analyses of the THM parameters of COx on the THM response at different locations are performed. Finally, the influence of using a 2-dimensional (2D) model to represent a 3-dimensional (3D) repository is also investigated.

58 GEOSCIENCES↗
DOE OSTI2022

Incremental approach for the life-cycle greenhouse gas analysis of carbon capture and utilization

Electro-fuels (e-fuels) are examples of carbon capture and utilization (CCU) hydrocarbon products that are derived from captured carbon dioxide (CO 2 ), while using renewable electricity as the energy feedstock. The environmental impacts of CCU products (e.g., e-fuel) are systematically quantified through life-cycle analysis (LCA). Previous studies evaluating LCA of e-fuels proposed frameworks with an expanded system boundary approach that included the entire supply chain of the production process generating the CO 2 for CCU, in addition to the supply chain of the CCU product. This expanded system boundary approach evaluates two system boundaries, and uses deduction methods to calculate the carbon intensity (CI) of the CCU product (e-fuel). This paper proposes a simpler system boundary using an incremental approach that can calculate identical CI of the CCU product (e-fuel), while avoiding the extensive calculations in the expanded system boundary framework. The proposed incremental approach allocates the burdens of the CO 2 capturing process to the CO 2 feedstock supplying the CCU production process (e.g., e-fuel production). The CI of the captured CO 2 supplied to CCU process is determined by the energy and material requirements for the CO 2 capturing process and transportation to the CCU plant. Thus, the CI of CO 2 supplied to CCU process can be directly linked to the CI of e-fuel without the need to conduct LCA of the preceding process that generates the CO 2 for CCU.

29 ENERGY PLANNING, POLICY, AND ECONOMY↗
DOE OSTI2017

Stiffness of frictional contact of dissimilar elastic solids

The classic Sneddon relationship between the normal contact stiffness and the contact size is valid for axisymmetric, frictionless contact, in which the two contacting solids are approximated by elastic half-spaces. Deviation from this result critically affects the accuracy of the load and displacement sensing nanoindentation techniques. This study gives a thorough numerical and analytical investigation of corrections needed to the Sneddon solution when finite Coulomb friction exists between an elastic half-space and a flat-ended rigid punch with circular or noncircular shape. Because of linearity of the Coulomb friction, the correction factor is found to be a function of the friction coefficient, Poisson's ratio, and the contact shape, but independent of the contact size. Two issues are of primary concern in the finite element simulations – adequacy of the mesh near the contact edge and the friction implementation methodology. Although the stick or slip zone sizes are quite different from the penalty or Lagrangian methods, the calculated contact stiffnesses are almost the same and may be considerably larger than those in Sneddon's solution. For circular punch contact, the numerical solutions agree remarkably well with a previous analytical solution. For non-circular punch contact, the results can be represented using the equivalence between the contact problem and bi-material fracture mechanics. Finally, the correction factor is found to be a product of that for the circular contact and a multiplicative factor that depends only on the shape of the punch but not on the friction coefficient or Poisson's ratio.

36 MATERIALS SCIENCE↗