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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 739 records · Page 41
All sourcesNASA NTRSDOE OSTI
DOE OSTI2015

Electron Tomography: A Three-Dimensional Analytic Tool for Hard and Soft Materials Research

Three-dimensional (3D) structural analysis is essential to understand the relationship between the structure and function of an object. Many analytical techniques, such as X-ray diffraction, neutron spectroscopy, and electron microscopy imaging, are used to provide structural information. Transmission electron microscopy (TEM), one of the most popular analytic tools, has been widely used for structural analysis in both physical and biological sciences for many decades, in which 3D objects are projected into two-dimensional (2D) images. In many cases, 2D-projection images are insufficient to understand the relationship between the 3D structure and the function of nanoscale objects. Electron tomography (ET) is a technique that retrieves 3D structural information from a tilt series of 2D projections, and is gradually becoming a mature technology with sub-nanometer resolution. Distinct methods to overcome sample-based limitations have been separately developed in both physical and biological science, although they share some basic concepts of ET. Here, this review discusses the common basis for 3D characterization, and specifies difficulties and solutions regarding both hard and soft materials research. It is hoped that novel solutions based on current state-of-the-art techniques for advanced applications in hybrid matter systems can be motivated. Electron tomography produces quantitative 3D reconstructions for biological and physical sciences from sets of 2D projections acquired at different tilting angles in a transmission electron microscope. Finally, state-of-the-art techniques capable of producing 3D representations such as Pt-Pd core-shell nanoparticles and IgG1 antibody molecules are reviewed.

36 MATERIALS SCIENCE↗
DOE OSTI2022

A graph signal processing‐based multiple model Kalman filter ( GSP‐MMKF ) tool for predictive analytics: An air separation unit process application

Abstract The industrial Air Separations Unit (ASU) is a complicated and tightly operated process. The use of dynamic process analytics is also a key element of safe and economic operation of these processes, with increasing focus on predictive analytics to take preemptive actions. With the availability of real‐time data from hundreds of sensors, the data analysis process should also consider the topology of the data, as seen in sensor networks. In this paper, a novel tool is presented that considers the complex connectivity patterns in the sensor network and uses local adaptive disturbance estimations to predict global network‐scale trends. The paper introduces the emerging field of Graph Signal Processing (GSP) and presents a rigorous derivation of the tool starting from the extraction of the sensor‐network (in a graph theoretical sense) from the data. This network, which is in the form of a matrix, is then used to derive a Kalman‐filter type of state‐space model driven by input disturbances. Multiple disturbance models (e.g., step, ramp, periodic) are included to allow the model to have different kinds of disturbance propagation. Each graph node (representing the sensors used) dynamically adapts to the most recent detected disturbance individually. These estimated disturbances are propagated to the global network using the graph. Modifications to ensure stability are also discussed. The fidelity of the tool is tested on certain downtime events and the paper concludes by discussing the advantages of the method and planned future improvements.

Ghosh, Sambit↗
DOE OSTI2022

Smoky Mountain Data Challenge 2021: An Open Call to Solve Scientific Data Challenges Using Advanced Data Analytics and Edge Computing

The 2021 Smoky Mountains Computational Sciences and Engineering Conference enlists scientists from across Oak Ridge National Laboratory (ORNL) and industry to be data sponsors and help create data analytics and edge computing challenges for eminent datasets in a variety of scientific domains. This work describes the significance of each of the eight datasets and their associated challenge questions. The challenge questions for each dataset were required to cover multiple difficulty levels. An international call for participation was sent to students, asking them to form teams of up to six people and apply novel data analytics and edge computing methods to solve these challenges.

Devineni, Pravallika↗
DOE OSTI2024

Challenges for monitoring and data analytics in a leadership public data repository

The availability and disposition of data has assumed increasing importance in large-scale computational science. Data repositories are evolving to meet new classes of requirements: compliance with government access guidelines, support for reproducibility of experimental results, and long-term availability of data products. The Constellation public data repository at the Oak Ridge Leadership Computing Facility faces these issues while being situated in one of the most productive data centers in the world. While monitoring and operational data analysis are ingrained in the operation of the OLCF’s large-scale high performance computing platforms, data repositories do not have this history of support. Problems faced by Constellation range from data size (over 7 petabytes in current holdings) to analytic complexity (detailed curation is both absolutely necessary for many data sets and absolutely impossible for humans to accomplish in any practical manner) to deployment environment (OLCF storage resources are oriented toward the needs of the compute platforms). In this paper we describe some of the challenges for collecting monitoring and analytic data from a leadership public data repository. We also discuss various strategies we are pursuing in order to address these challenges, from manual data collection to plans for introducing machine learning-based curatorial techniques.

Widener, Patrick [ORNL] (ORCID:0000000258820816)↗
DOE OSTI2019

Gravitational production of super-Hubble-mass particles: an analytic approach

Through a mechanism similar to perturbative particle scattering, particles of mass m χ larger than the Hubble expansion rate H inf during inflation can be gravitationally produced at the end of inflation without the exponential suppression powers of exp(-m χ /H inf ). Here we develop an analytic formalism for computing particle production for such massive particles. We apply our formalism to specific models that have been previously been studied only numerically, and we find that our analytical approximations reproduce those numerical estimates well.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2023

Exact quantization and analytic continuation

In this paper we give a streamlined derivation of the exact quantization condition (EQC) on the quantum periods of the Schrödinger problem in one dimension with a general polynomial potential, based on Wronskian relations. We further generalize the EQC to potentials with a regular singularity, describing spherical symmetric quantum mechanical systems in a given angular momentum sector. We show that the thermodynamic Bethe ansatz (TBA) equations that govern the quantum periods undergo nontrivial monodromies as the angular momentum is analytically continued between integer values in the complex plane. The TBA equations together with the EQC are checked numerically against Hamiltonian truncation at real angular momenta and couplings, and are used to explore the analytic continuation of the spectrum on the complex angular momentum plane in examples.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2014

Bounding the Higgs width at the LHC using full analytic results for $gg → e^- e^+ \mu^- \mu^+$

We revisit the hadronic production of the four-lepton final state, e – e + μ – μ + , through the fusion of initial state gluons. This process is mediated by loops of quarks and we provide first full analytic results for helicity amplitudes that account for both the effects of the quark mass in the loop and off-shell vector bosons. The analytic results have been implemented in the Monte Carlo program MCFM and are both fast, and numerically stable in the region of low Z transverse momentum. We use our results to study the interference between Higgs-mediated and continuum production of four-lepton final states, which is necessary in order to obtain accurate theoretical predictions outside the Higgs resonance region. We have confirmed and extended a recent analysis of Caola and Melnikov that proposes to use a measurement of the off-shell region to constrain the total width of the Higgs boson. Using a simple cut-and-count method, existing LHC data should bound the width at the level of 25-45 times the Standard Model expectation. We investigate the power of using a matrix element method to construct a kinematic discriminant to sharpen the constraint. Furthermore, in our analysis the bound on the Higgs width is improved by a factor of about 1.6 using a simple cut on the MEM discriminant, compared to an invariant mass cut μ 4l > 300 GeV.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2021

Analytic techniques for solving the transport equations in electroweak baryogenesis

We develop an efficient method for solving transport equations, particularly in the context of electroweak baryogenesis. It provides fully-analytical results under mild approximations and can also test semi-analytical results, which are applicable in more general cases. Key elements of our method include the reduction of the second-order differential equations to first order, representing the set of coupled equations as a block matrix of the particle densities and their derivatives, identification of zero modes, and block decomposition of the matrix. We apply our method to calculate the baryon asymmetry of the Universe (BAU) in a Standard Model effective field theory framework of complex Yukawa couplings to determine the sensitivity of the resulting BAU to modifications of various model parameters and rates, and to estimate the effect of the commonly-used thin-wall approximation.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2019

More analytic bootstrap: nonperturbative effects and fermions

We develop the analytic bootstrap in several directions. First, we discuss the appearance of nonperturbative effects in the Lorentzian inversion formula, which are exponentially suppressed at large spin but important at finite spin. We show that these effects are important for precision applications of the analytic bootstrap in the context of the 3d Ising and O(2) models. In the former they allow us to reproduce the spin-2 stress tensor with error at the 10 -5 level while in the latter requiring that we reproduce the stress tensor allows us to predict the coupling to the leading charge-2 operator. We also extend perturbative calculations in the lightcone bootstrap to fermion 4-point functions in 3d, predicting the leading and subleading asymptotic behavior for the double-twist operators built out of two fermions.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2014

Analytic calculation of 1-jettiness in DIS at O (α s )

We present an analytic O(α s ) calculation of cross sections in deep inelastic scattering (DIS) dependent on an event shape, 1-jettiness, that probes final states with one jet plus initial state radiation. This is the first entirely analytic calculation for a DIS event shape cross section at this order. We present results for the differential and cumulative 1-jettiness cross sections, and express both in terms of structure functions dependent not only on the usual DIS variables x, Q 2 but also on the 1-jettiness τ. Combined with previous results for log resummation, predictions are obtained over the entire range of the 1-jettiness distribution.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2016

The analytic structure of non-global logarithms: Convergence of the dressed gluon expansion

Non-global logarithms (NGLs) are the leading manifestation of correlations between distinct phase space regions in QCD and gauge theories and have proven a challenge to understand using traditional resummation techniques. Recently, the dressed gluon ex-pansion was introduced that enables an expansion of the NGL series in terms of a “dressed gluon” building block, defined by an all-orders factorization theorem. Here, we clarify the nature of the dressed gluon expansion, and prove that it has an infinite radius of convergence as a solution to the leading logarithmic and large-N c master equation for NGLs, the Banfi-Marchesini-Smye (BMS) equation. The dressed gluon expansion therefore provides an expansion of the NGL series that can be truncated at any order, with reliable uncertainty estimates. In contrast, manifest in the results of the fixed-order expansion of the BMS equation up to 12-loops is a breakdown of convergence at a finite value of α s log. We explain this finite radius of convergence using the dressed gluon expansion, showing how the dynamics of the buffer region, a region of phase space near the boundary of the jet that was identified in early studies of NGLs, leads to large contributions to the fixed order expansion. We also use the dressed gluon expansion to discuss the convergence of the next-to-leading NGL series, and the role of collinear logarithms that appear at this order. Finally, we show how an understanding of the analytic behavior obtained from the dressed gluon expansion allows us to improve the fixed order NGL series using conformal transformations to extend the domain of analyticity. Furthermore, this allows us to calculate the NGL distribution for all values of α s log from the coefficients of the fixed order expansion.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2023

Analytical estimation of the signal to noise ratio efficiency in axion dark matter searches using a Savitzky-Golay filter

The signal to noise ratio efficiency ϵ SNR in axion dark matter searches has been estimated using large-statistic simulation data reflecting the background information and the expected axion signal power obtained from a real experiment. This usually requires a lot of computing time even with the assistance of powerful computing resources. Employing a Savitzky-Golay filter for background subtraction, in this work, we estimated a fully analytical ϵ SNR without relying on large-statistic simulation data, but only with an arbitrary axion mass and the relevant signal shape information. Hence, our work can provide ϵ SNR using minimal computing time and resources prior to the acquisition of experimental data, without the detailed information that has to be obtained from real experiments. Axion haloscope searches have been observing the coincidence that the frequency independent scale factor ξ is approximately consistent with the ϵ SNR . This was confirmed analytically in this work, when the window length of the Savitzky-Golay filter is reasonably wide enough, i.e., at least 5 times the signal window.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2014

Spin–orbit DFT with Analytic Gradients and Applications to Heavy Element Compounds

We have implemented the unrestricted DFT approach with one-electron spin–orbit operators in the massively parallel NWChem program. Also implemented is the analytic gradient in the DFT approach with spin–orbit interactions. The current capabilities include single-point calculations and geometry optimization. Vibrational frequencies can be calculated numerically from the analytically calculated gradients. The implementation is based on the spin–orbit interaction operator derived from the effective core potential approach. The exchange functionals used in the implementation are functionals derived for non-spin–orbit calculations, including GGA as well as hybrid functionals. Spin–orbit Hartree–Fock calculations can also be carried out. We have applied the spin–orbit DFT methods to the Uranyl aqua complexes. We have optimized the structures and calculated the vibrational frequencies of both (UO2 2+)aq and (UO2 +)aq with and without spin–orbit effects. The effects of the spin–orbit interaction on the structures and frequencies of these two complexes are discussed. We also carried out calculations for Th2, and several low-lying electronic states are calculated. Our results indicate that, for open-shell systems, there are significant effects due to the spin–orbit effects and the electronic configurations with and without spin–orbit interactions could change due to the occupation of orbitals of larger spin–orbit interactions.

Environmental Molecular Sciences Laboratory↗
DOE OSTI2018

Characteristics of Superconducting State in Vanadium: the Eliashberg Equations and Semi-analytical Formulas

The superconducting state in vanadium characterizes with the critical temperature (T{sub c}) equal to 5.3 K. The Coulomb pseudopotential, calculated with the help of the Eliashberg equations, possesses anomalously high value μ{sup ⋆}(3Ω{sub max}) = 0.259 or μ{sup ⋆}(10Ω{sub max}) = 0.368 (Ω{sub max} denotes the maximum phonon frequency). Despite the relatively large electron-phonon coupling constant (λ = 0.91), the quantities such as the order parameter (Δ), the specific heat (C), and the thermodynamic critical field (H{sub c}) determine the values of the dimensionless ratios not deviating much from the predictions of the BCS theory: R{sub Δ} = 2Δ(0)/k{sub B}T{sub c} = 3.68, R{sub C} = ΔC(T{sub c}) /C{sup N}(T{sub c}) = 1.69, and R{sub H}=T{sub c}C{sup N}(T{sub c})/H{sub c}{sup 2}(0)=0.171. This result is associated with the reduction of the strong-coupling and the retardation effects by the high value of the Coulomb pseudopotential. It has been shown that the results of the Eliashberg formalism can be relatively precisely reproduced with the help of the semi-analytical formulas, if the value of μ{sup ⋆} is determined on the basis of the T{sub c}-Allen-Dynes expression (μAD⋆ = 0.198). The attention should be paid to the fact that in the numerical and in the semi-analytical approach the comparable values of the thermodynamic parameters for the same μ{sup ⋆} have been obtained only in the vicinity of the point μ{sup ⋆} = 0.1.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2019

Analytical and numerical demonstration of phase characteristics on two solitons under the influence of third-order dispersion

In the present work, influence of third-order dispersion (TOD) on phase change properties of two-soliton model is numerically and analytically investigated. Using perturbation theory approach and split-step Fourier transform, phase characteristics of two solitons pulse are evolved and solved by nonlinear Schrodinger’s equation. Each phase variation in the form of temporal shift under the base of third-order dispersion is also numerically devoted using the moments equation. As a result, it was found that the shift of soliton pulse mainly depends on third-order dispersion parameter β{sub 3}. With the good agreement between analytical and numerical analysis, the impact of TOD has realized in a single channel telecommunication system.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2018

Prediction of Cooling Curves for Controlled Unidirectional Solidification Under the Influence of Shrinkage: A Semi-analytical Approach

Quality of casting products can be significantly improved by controlling the crystal growth rate. Both dendritic and equiaxed grain structures depend strongly on crystal growth rate along the crystallographic direction. Uncontrolled solidification processes may lead to the formation of porous and columnar material with an extremely non-homogeneous composition distribution. These undesirable micro-structures can be avoided by adopting an optimal cooling rate (K/s) during the crystal growth. The present work focuses on determining suitable cooling curves to obtain desired unidirectional crystal growth rates, by implementing a semi-analytical model. Here, we defined cooling curve as the time history of temperature evolution at the cold boundary. The proposed semi-analytical heat transfer model is diffusion driven and accounts for shrinkage effect during solidification. The proposed model is found capable of predicting cooling curves for prescribed interface velocities. The model is self-sufficient in validating itself by means of solving inverse and forward problems. The cooling curve prediction by the model is validated by using it as the transient boundary condition for an existing enthalpy updating scheme-based numerical model. The proposed model is also applied to empirical data reported in literature, to validate the model against experimental results. All the validations showcased excellent fit. The proposed model will facilitate controlled unidirectional crystal growth rate by providing cooling rate (K/s) as an input for the experiments involving directional solidification.

36 MATERIALS SCIENCE↗
DOE OSTI2018

Analytical Modeling of Triple-Metal Hetero-Dielectric DG SON TFET

In this paper, a 2-D analytical model of triple-metal hetero-dielectric DG TFET is presented by combining the concepts of triple material gate engineering and hetero-dielectric engineering. Three metals with different work functions are used as both front- and back gate electrodes to modulate the barrier at source/channel and channel/drain interface. In addition to this, front gate dielectric consists of high-K HfO{sub 2} at source end and low-K SiO{sub 2} at drain side, whereas back gate dielectric is replaced by air to further improve the ON current of the device. Surface potential and electric field of the proposed device are formulated solving 2-D Poisson’s equation and Young’s approximation. Based on this electric field expression, tunneling current is obtained by using Kane’s model. Several device parameters are varied to examine the behavior of the proposed device. The analytical model is validated with TCAD simulation results for proving the accuracy of our proposed model.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2019

Analytical Model of High-Velocity Impact of a Deformable Projectile Against Textile-Based Composites

Textile-based composites are used in manufacturing of ballistic shields due to their favorable combination of mechanical properties which enables weight saving and efficiency while retaining or even improving ballistic performance. Predictive models are an important tool in reducing experimental tests which are still an important step in ballistic shield design. Among those, analytical models provide less accurate results but require far less computational cost than numerical models and can be used for preliminary analyses. Many authors in the literature have developed analytical models for high-velocity impact on textile-based composites based on wave propagation theory and an energy equilibrium approach. The main limitation of these models is the assumption of rigid projectile which leads to the underestimation of the ballistic limit for soft core projectiles, which are a very common type of threat for this kind of protection. For this reason, an enhanced version of these models is reported in this paper, which releases the assumption of rigid projectile and adds erosion and deformation of the projectile to the formulation. Ballistic tests were performed on panels manufactured from layers of Kevlar 29 plain weave fabric embedded in an epoxy matrix. An insight into the different kinds of energy absorption considered by the model shows that projectile deformation plays an important role in the dissipation of the kinetic energy of the projectile in case of intermediate impact velocity. For this reason, the present model delivers more accurate results than the models present in the literature. In particular, the estimation of the ballistic limit is drastically improved which is a key step in ballistic shields optimization.

36 MATERIALS SCIENCE↗