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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 541 records · Page 30
All sourcesNASA NTRSDOE OSTI
DOE OSTI2018

SAFR/V1 (EVKLID/V2 Integral Code Module) Aided Simulation of Melt Movement Along the Surface of a Fuel Element in a Fast Reactor During a Serious Accident

The basic approaches used in the SAFR/V1 module of the integral code EVKLID/V2 to simulate the movement of the melt formed upon melting of fuel elements are presented. The system of mass, energy, and momentum conservation equations used to simulate the movement of melt is presented. Special attention is devoted to methods of numerical approximation of the equations as well as to the solution of problems involving smearing of the solution at the melt boundary. The realized methods of stimulating the motion of melt have been verified on the basis of tests with known analytical solutions.

22 GENERAL STUDIES OF NUCLEAR REACTORS↗
DOE OSTI2022

Advanced stationary and nonstationary kernel designs for domain-aware Gaussian processes

Gaussian process regression is a widely-applied method for function approximation and uncertainty quantification. The technique has gained popularity recently in the machine learning community due to its robustness and interpretability. The mathematical methods we discuss in this paper are an extension of the Gaussian-process framework. We are proposing advanced kernel designs that only allow for functions with certain desirable characteristics to be elements of the reproducing kernel Hilbert space (RKHS) that underlies all kernel methods and serves as the sample space for Gaussian process regression. These desirable characteristics reflect the underlying physics; two obvious examples are symmetry and periodicity constraints. In addition, non-stationary kernel designs can be defined in the same framework to yield flexible multi-task Gaussian processes. We will show the impact of advanced kernel designs on Gaussian processes using several synthetic and two scientific data sets. The results of our research show that including domain knowledge, communicated through advanced kernel designs, has a significant impact on the accuracy and relevance of the function approximation.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2022

Electron scattering on A = 3 nuclei from quantum Monte Carlo based approaches

We perform first-principle calculations of electron-nucleus scattering on 3 He and 3 H using the Green's function Monte Carlo method and two approaches based on the factorization of the final hadronic state: the spectral-function formalism and the short-time approximation. These three methods are benchmarked among each other and compared to the experimental data for the longitudinal and transverse electromagnetic response functions of 3 He, and the inclusive cross sections of both 3 He and 3 H. Since these three approaches are based on the same description of nuclear dynamics of the initial target state, comparing their results enables a precise quantification of the uncertainties inherent to factorization schemes. At sufficiently large values of the momentum transfer, we find an excellent agreement of the Green's function Monte Carlo calculation with experimental data and with both the spectral-function formalism and the short-time approximation. Here, we also analyze the relevance of relativistic effects, whose inclusion becomes crucial to explain data at high momentum and energy transfer.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
DOE OSTI2021

Electron scattering on ${\mathbf{A=3}}$ nuclei from quantum Monte Carlo based approaches

We perform first-principle calculations of electron-nucleus scattering on $^3$He and $^3$H using the Green's function Monte Carlo method and two approaches based on the factorization of the final hadronic state: the spectral-function formalism and the short-time approximation. These three methods are benchmarked among each other and compared to the experimental data for the longitudinal and transverse electromagnetic response functions of $^3$He, and the inclusive cross sections of both $^3$He and $^3$H. Since these three approaches are based on the same description of nuclear dynamics of the initial target state, comparing their results enables a precise quantification of the uncertainties inherent to factorization schemes. At sufficiently large values of the momentum transfer, we find an excellent agreement of the Green's function Monte Carlo calculation with experimental data and with both the spectral-function formalism and the short-time approximation. We also analyze the relevance of relativistic effects, whose inclusion becomes crucial to explain data at high momentum and energy transfer.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
DOE OSTI2023

Deep Koopman learning of nonlinear time-varying systems

Here this paper presents a data-driven approach to approximate the dynamics of a nonlinear time-varying system (NTVS) by a linear time-varying system (LTVS), which results from the Koopman operator and deep neural networks. Analysis of the approximation error between states of the NTVS and the resulting LTVS is presented. Simulations on a representative NTVS show that the proposed method achieves small approximation errors, even when the system changes rapidly. Furthermore, simulations in an example of quadcopters demonstrate the computational efficiency of the proposed approach.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2020

Multi-Model and Multi-Scale Global Sensitivity Analysis for Identifying Controlling Processes of Complex Systems

An environmental model consists of multiple process level sub-models, and each sub-model represents a process that is key to the operation of the simulated system. Global sensitivity analysis methods have been widely used to identify important processes for system model development and improvement. The existing methods of global sensitivity analysis only consider parametric uncertainty, and are not capable of handling model uncertainty caused by multiple process models that arise from competing hypotheses about one or more processes. To address this problem, this project develops a new method to probe model output sensitivity to competing process models by integrating model averaging methods with variance-based global sensitivity analysis to address uncertainty in process models and parameters. The new method yields three process sensitivity indices. The first one is called first-order process sensitivity index, and it is derived as a single summary measure of relative process importance. Evaluating the index is computationally expensive, because it relies in a Monte Carlo scheme that requires thousands and even millions of model executions. To reduce computational cost, this project develops a computationally efficient, quasi Monte Carlo method, and this method is presented in Chapter 2 of this report with and a numerical example for demonstration. The numerical example shows that the results of the quasi Monte Carlo method are substantially close to those of the full Monte Carlo method, but the computational cost of the quasi Monte Carlo method is only 0.7% of that of the full Monte Carlo method. The second index is called total-effect process sensitivity index, and it measures interactions between different processes. Therefore, this sensitivity index includes the first-order process sensitivity index, and can be used to identify influential processes. On the other hand, the total-effect process sensitivity index can also be used to screen non-influential processes. This is demonstrated by two numerical examples using the Sobol-G* functions and groundwater flow models that consider recharge process, geological process, and snowmelt process. The numerical examples shows that the total-effect process sensitivity index is more informative than the first-order process sensitivity. The derivation of the process sensitivity index and the numerical examples are discussed in Chapter 3. Chapter 4 presents two computationally efficient methods for screening non-influential processes to exclude them from further investigation. The two methods are the multi-model difference-based sensitivity (MMDS) analysis method, which can be implemented using the Latin Hypercube Sampling. The second one is the implementation of MMDS method using a binning method. The numerical example for the Sobol-G* function indicates the two methods are capable of identifying non-influential models, and the numerical examples for the groundwater flow and reactive transport show that the two methods are effective for groundwater problems. However, it should be noted that the two methods are numerical approximations, and they can only be used for screening non-influential processes, not for ranking importance of system processes. All the sensitivity analysis methods are implemented by developing python codes, and the codes are in a software called SAMMPY: a python package for process sensitivity analysis under multiple models. The SAMMPY design and structure are discussed in Chapter 5, and the package is released to the public for free download.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2018

Multimode Jahn-Teller effect in bulk systems: A case of the N V 0 center in diamond

Here, the multimode Jahn-Teller (JT) effect in a bulk system of a neutral nitrogen-vacancy (NV 0 ) center in diamond is investigated via first-principles density-functional-theory calculations and the intrinsic distortion path (IDP) method. The adiabatic potential energy surface of the electronic ground state of the NV 0 center is calculated based on the local spin-density approximation. Our calculations confirm the presence of the dynamic Jahn-Teller effect in the ground 2 E state of the NV 0 center. Within the harmonic approximation, the IDP method provides the reactive path of JT distortion from unstable high-symmetry geometry to stable low-symmetry energy minimum geometry, and it describes the active normal modes participating in the distortion. We find that there is more than one vibrational mode contributing to the distortion, and their contributions change along the IDP. Several vibrational modes with large contributions to JT distortion, especially those modes close to 44 meV, are clearly observed as the phonon sideband in photoluminescence spectra in a series of experiments, indicating that the dynamic Jahn-Teller effect plays an important role in the optical transition of the NV 0 center.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2023

SQMBox: Interfacing a semiempirical integral library to modular ab initio electronic structure enables new semiempirical methods

Ab initio and semiempirical electronic structure methods are usually implemented in separate software packages or use entirely different code paths. As a result, it can be time-consuming to transfer an established ab initio electronic structure scheme to a semiempirical Hamiltonian. Here we present an approach to unify ab initio and semiempirical electronic structure code paths based on a separation of the wavefunction ansatz and the needed matrix representations of operators. With this separation, the Hamiltonian can refer to either an ab initio or semiempirical treatment of the resulting integrals. We built a semiempirical integral library and interfaced it to the GPU-accelerated electronic structure code TeraChem. Equivalency between ab initio and semiempirical tight-binding Hamiltonian terms is assigned according to their dependence on the one-electron density matrix. The new library provides semiempirical equivalents of the Hamiltonian matrix and gradient intermediates, corresponding to those provided by the ab initio integral library. This enables the straightforward combination of semiempirical Hamiltonians with the full pre-existing ground and excited state functionality of the ab initio electronic structure code. We demonstrate the capability of this approach by combining the extended tight-binding method GFN1-xTB with both spin-restricted ensemble-referenced Kohn–Sham and complete active space methods. We also present a highly efficient GPU implementation of the semiempirical Mulliken-approximated Fock exchange. The additional computational cost for this term becomes negligible even on consumer-grade GPUs, enabling Mulliken-approximated exchange in tight-binding methods for essentially no additional cost.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2016

Logarithmic divergences in the k-inflationary power spectra computed through the uniform approximation

We investigate a calculation method for solving the Mukhanov-Sasaki equation in slow-roll k-inflation based on the uniform approximation (UA) in conjunction with an expansion scheme for slow-roll parameters with respect to the number of e-folds about the so-called turning point. Earlier works on this method have so far gained some promising results derived from the approximating expressions for the power spectra among others, up to second order with respect to the Hubble and sound flow parameters, when compared to other semi-analytical approaches (e.g., Green's function and WKB methods). However, a closer inspection is suggestive that there is a problem when higher-order parts of the power spectra are considered; residual logarithmic divergences may come out that can render the prediction physically inconsistent. Looking at this possibility, we map out up to what order with respect to the mentioned parameters several physical quantities can be calculated before hitting a logarithmically divergent result. It turns out that the power spectra are limited up to second order, the tensor-to-scalar ratio up to third order, and the spectral indices and running converge to all orders. This indicates that the expansion scheme is incompatible with the working equations derived from UA for the power spectra but compatible with that of the spectral indices. For those quantities that involve logarithmically divergent terms in the higher-order parts, existing results in the literature for the convergent lower-order parts calculated in the equivalent fashion should be viewed with some caution; they do not rest on solid mathematical ground.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2015

Calculation of the spectrum of quasiparticle electron excitations in organic molecular semiconductors

A quasiparticle electronic spectrum belongs to the characteristics of nanoobjects that are most important for applications. The following methods of calculating the electronic spectrum are analyzed: the Kohn-Sham equations of the density functional theory (DFT), the hybrid functional method, the GW approximation, and the Lehmann approximation used in the spectral representation of one-electron Green’s function. The results of these approaches are compared with the data of photoemission measurements of benzene, PTCDA, and phthalocyanine (CuPc, H{sub 2}Pc, FePc, PtPc) molecules, which are typical representatives of organic molecular semiconductors (OMS). This comparison demonstrates that the Kohn-Sham equations of DFT incorrectly reproduce the electronic spectrum of OMS. The hybrid functional method correctly describes the spectrum of the valence and conduction bands; however, the HOMO-LUMO gap width is significantly underestimated. The correct gap width is obtained in both the GW approximation and the Lehmann approach, and the total energy in this approach can be calculated in the local density approximation of DFT.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2018

Neutrino Oscillations in Supernovae

A (core-collapse) supernova is the final death call of a massive star during which a gigantic amount of a special kind of elementary particles known as neutrinos are released for a brief period of time. An earlier work by the PI and his collaborators has shown that the dense neutrino gas deep inside the supernova can experience "flavor transformation" or "oscillations" in a collective fashion, a macroscopic quantum phenomenon spanning over distances of 100-1000 kilometers. During this process neutrinos of different energies and propagation directions change their identities simultaneously. This phenomenon may be a key to understanding the mechanism of supernova explosion and the origin of many of the chemical elements found on the earth which were produced in the supernovae exploded in the past. The previous understanding of neutrino oscillations in supernovae was based on a stationary 3-dimensional model with 1 spatial dimension and 2 momentum dimensions. In this "neutrino bulb model" neutrinos are emitted from a spherically symmetric surface and they are decoupled from the motion of matter and the production of chemical elements. In order to accurately model the neutrino oscillations in supernovae and determine its physical consequences, sophisticated 7-dimensional (1 temporal dimension + 3 spatial dimensions + 3 momentum dimensions) modelling of neutrino transport must be performed self-consistently together with the hydrodynamic simulation of the flow of energy and matter inside the supernova and with the calculation of the production and destruction of chemical elements through a large nucleosynthesis network. Although it will be long journey to achieve the lofty goal, our project has made important progress in three different fronts towards this goal. In the first front we explored new computing hardware on which the next generation simulation codes may be run. We ported the neutrino bulb code to the platform of Graphics Processing Unit (GPU) and then later developed a new bulb code that can be run on supercomputers equipped with the Intel Xeon CPUs and/or the Xeon Phi coprocessors. In the second front we developed new algorithms that can be used towards computing neutrino oscillations in multi-dimensional models. We have developed a moment expansion method which is approximately 10 times more efficient than the old algorithm. We have also developed numerical codes to solve neutrino oscillations in toy models with two spatial dimensions. In the last front we used analytic methods to study neutrino oscillations in more sophisticated models, e.g. of multiple spatial dimensions and/or with time dependence. By analyzing the neutrino oscillations in toy models with two spacial dimensions we found that the approximate spacial translation symmetry, which is similar to the spherical symmetry in the neutrino bulb model, can be broken spontaneously as neutrino oscillations begin. By analyzing a time-dependent neutrino bulb model we found that certain modes of neutrino oscillations that are suppressed in the stationary model can become active in the time-dependent model. We have also developed theories which give insights to how ordinary matter may affect neutrino oscillations in supernovae and other astrophysical environments.

Duan, Huaiyu↗
DOE OSTI2015

Observations on variational and projector Monte Carlo methods

Variational Monte Carlo and various projector Monte Carlo (PMC) methods are presented in a unified manner. Similarities and differences between the methods and choices made in designing the methods are discussed. Both methods where the Monte Carlo walk is performed in a discrete space and methods where it is performed in a continuous space are considered. It is pointed out that the usual prescription for importance sampling may not be advantageous depending on the particular quantum Monte Carlo method used and the observables of interest, so alternate prescriptions are presented. The nature of the sign problem is discussed for various versions of PMC methods. A prescription for an exact PMC method in real space, i.e., a method that does not make a fixed-node or similar approximation and does not have a finite basis error, is presented. This method is likely to be practical for systems with a small number of electrons. Approximate PMC methods that are applicable to larger systems and go beyond the fixed-node approximation are also discussed.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2022

Designing Cladded Components for High Temperature Nuclear Service: Part I—Analysis Methods

Use of corrosion-resistant cladding can greatly extend the design life of structural components in many advanced reactor systems. However, there are currently no ASME design rules for cladded components to guard against creep-fatigue failure and ratcheting strain accumulation in elevated temperature nuclear service. This paper, presented in two parts, addresses this gap by proposing a design strategy for cladded components that do not require long-term testing of clad materials. The proposed approach relies on approximate design analysis methods for two types of clad materials—a soft clad that creeps much faster than and has lower yield stress than the class A base material and a hard clad that creeps much slower than and has higher yield stress than the class A base material. Part I discusses the approximate analysis strategies for the clad materials—treat a soft clad as perfectly compliant and a hard clad as linear elastic—and Part II develops a complete set of design rules for each of the two types of cladded components. In conclusion, finite element analyses of representative high temperature reactor components show that the proposed design analysis methods can bound the design quantities in soft cladded components and approximate the design quantities in hard cladded components.

22 GENERAL STUDIES OF NUCLEAR REACTORS↗
DOE OSTI2020

Hole–hole Tamm–Dancoff-approximated density functional theory: A highly efficient electronic structure method incorporating dynamic and static correlation

The study of photochemical reaction dynamics requires accurate as well as computationally efficient electronic structure methods for the ground and excited states. While time-dependent density functional theory (TDDFT) is not able to capture static correlation, complete active space self-consistent field methods neglect much of the dynamic correlation. Hence, inexpensive methods that encompass both static and dynamic electron correlation effects are of high interest. Here, we revisit hole–hole Tamm–Dancoff approximated (hh-TDA) density functional theory for this purpose. The hh-TDA method is the hole–hole counterpart to the more established particle–particle TDA (pp-TDA) method, both of which are derived from the particle–particle random phase approximation (pp-RPA). In hh-TDA, the N-electron electronic states are obtained through double annihilations starting from a doubly anionic (N+2 electron) reference state. In this way, hh-TDA treats ground and excited states on equal footing, thus allowing for conical intersections to be correctly described. Furthermore, the treatment of dynamic correlation is introduced through the use of commonly employed density functional approximations to the exchange-correlation potential. Additionally, we show that hh-TDA is a promising candidate to efficiently treat the photochemistry of organic and biochemical systems that involve several low-lying excited states—particularly those with both low-lying ππ* and nπ* states where inclusion of dynamic correlation is essential to describe the relative energetics. In contrast to the existing literature on pp-TDA and pp-RPA, we employ a functional-dependent choice for the response kernel in pp- and hh-TDA, which closely resembles the response kernels occurring in linear response and collinear spin-flip TDDFT.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2015

Numerical simulation of scattering of acoustic waves by inelastic bodies using hypersingular boundary integral equation

A numerical method for solving a problem of diffraction of acoustic waves by system of solid and thin objects based on the reduction the problem to a boundary integral equation in which the integral is understood in the sense of finite Hadamard value is proposed. To solve this equation we applied piecewise constant approximations and collocation methods numerical scheme. The difference between the constructed scheme and earlier known is in obtaining approximate analytical expressions to appearing system of linear equations coefficients by separating the main part of the kernel integral operator. The proposed numerical scheme is tested on the solution of the model problem of diffraction of an acoustic wave by inelastic sphere.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2015

Flux tube spectra from approximate integrability at low energies

We provide a detailed introduction to a method we recently proposed for calculating the spectrum of excitations of effective strings such as QCD flux tubes. The method relies on the approximate integrability of the low-energy effective theory describing the flux tube excitations and is based on the thermodynamic Bethe ansatz. The approximate integrability is a consequence of the Lorentz symmetry of QCD. For excited states, the convergence of the thermodynamic Bethe ansatz technique is significantly better than that of the traditional perturbative approach. We apply the new technique to the lattice spectra for fundamental flux tubes in gluodynamics in D = 3 + 1 and D = 2 + 1, and to k-strings in gluodynamics in D = 2 + 1. We identify a massive pseudoscalar resonance on the worldsheet of the confining strings in SU(3) gluodynamics in D = 3 + 1, and massive scalar resonances on the worldsheet of k = 2.3 strings in SU(6) gluodynamics in D = 2 + 1.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2016

Analysis of Electromagnetic Scattering From a Dihedral Cut Into a Sphere Using Vector Spherical Harmonics

Proper calibration or verification of the calibration of fully - polarimetric radar requires more than a simple specular target, such as a conducting sphere or corner reflector. The dihedral reflector is a useful radar - scattering target for calibrating the polarization response of a radar system, because it possesses the ability to change the direction of the scattered electric - field vector in a special way, while a sphere or trihedral target does not. However, the scattered electromagnetic field of a sphere can be computed with arbitrary precision using the well - known Mie series, which is obtained by expanding the scattered field as a series of vector spherical harmonics. In contrast, the computation of the scattered electromagnetic field of dihedral reflectors typically relies on numerical methods or various approximate solutions of Maxwell's equations. Precision calibration of wide - bandwidth polarimetric radar has not been adequately achieved for some applications using this approach. This report describes a method for computing the scattered electromagnetic field of a specially shaped dihedral, derived through the application of a series expansion in vector spherical harmonics, with the goal of achieving the same precision that is available for the sphere.

47 OTHER INSTRUMENTATION↗
DOE OSTI2021

Distributed and communication-efficient solutions to linear equations with special sparse structure

In this paper we report two distributed and communication-efficient algorithms based on the multi-agent system are proposed to solve a system of linear equations with the Laplacian sparse system matrix. One algorithm is based on the gradient descent method in optimization. In this algorithm, the agents only share partial information instead of all of their collective state vectors to save significant communication. The other algorithm is obtained by approximating Newton’s method for a faster convergence rate. Although it requires twice as much communication as the first one, it is still communication-efficient given the low dimension of the information shared among agents. The convergence at a linear rate is proved for both algorithms, and a comprehensive comparison of their convergence rate, communication burden, and computation costs is also performed. The proposed algorithms can be applied to various systems to solve those problems that can be modeled as a system of linear equations with a Laplacian sparse system matrix. Simulation results with the electric power system illustrate their effectiveness.

42 ENGINEERING↗