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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

Dimensionality reduction of the many-body problem using coupled-cluster subsystem flow equations: classical and quantum computing perspective

We discuss reduced-scaling strategies employing recently introduced sub-system embedding sub-algebras coupled-cluster formalism (SES-CC) to describe many-body systems. These strategies utilize properties of the SES-CC formulations where the equations describing certain classes of sub- systems can be integrated into a computational flows composed coupled eigenvalue problems of reduced dimensionality. Additionally, these flows can be defined at the level of the CC Ansatz defined by selected classes of cluster amplitudes, which define the wave function ”memory” of possible partitionings of the many-body system into constituent sub-systems. One of the possible ways of solving these coupled problems is through implementing procedures, where the information is passed between the sub-systems in a self-consistent manner. As a special case, we consider local flow formulations where the so-called local character of correlation effects can be closely related to properties of sub-system embedding sub-algebras employing localized molecular basis. We also generalize flow equations to the time domain and to downfolding methods utilizing double exponential unitary CC Ansatz (DUCC), where reduced dimensionality of constituent sub-problems offer a possibility of efficient utilization of limited quantum resources in modeling realistic systems.

Electron correlation, quantum chemistry, quantum c↗
DOE OSTI2016

Application of NEM-based Pin-by-Pin HCMFD Algorithm to 3-D Core Analysis

A pin-wise reactor analysis is expected to provide a more accurate solution than the conventional nodal methods. However, a pin-wise approach is still computationally very costly though the computational performances have been enormously improved for decades. To overcome such limitation of a pin-by-pin core analysis, the HCMFD (Hybrid Course-Mesh Finite Difference) algorithm has been recently introduced. By adopting the HCMFD algorithm, a parallel computing can be applied very effectively. In the HCMFD algorithm, an iterative local-global strategy is adopted with a combination of two CMFD acceleration methods for the pin-wise core analysis. The global eigenvalue problem is solved by one-node CMFD, while the local fixed-source problems are solved by two-node CMFD based on the NEM (nodal expansion method). In the HCMFD computational scheme, a parallel computing can effectively be applied since most of the computational efforts are consumed to solve the local problems, and they can be solved in parallel. Previously, only a 2-D HCMFD algorithm was developed and its numerical efficiency was evaluated. In this paper, a 3D HCMFD scheme is introduced and some 3-D problems were analyzed to verify its applicability to 3D pin-wise core analysis. (authors)

22 GENERAL STUDIES OF NUCLEAR REACTORS↗
DOE OSTI2018

A fast eigenvalue approach for solving the trust region subproblem with an additional linear inequality

In this paper, we study the extended trust region subproblem (eTRS) in which the trust region intersects the Euclidean ball with a single linear inequality constraint. By reformulating the Lagrangian dual of eTRS as a two-parameter linear eigenvalue problem, we state a necessary and sufficient condition for its strong duality in terms of an optimal solution of a linearly constrained bivariate concave maximization problem. This results in an efficient algorithm for solving eTRS of large size whenever the strong duality is detected. Finally, some numerical experiments are given to show the effectiveness of the proposed method.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2015

Potentials of the Heun class: The triconfluent case

We study special classes of potentials for which the one-dimensional (or radial) Schrödinger equation can be reduced to a triconfluent Heun equation by a suitable coordinate transformation together with an additional transformation of the wave function. In particular, we analyze the behaviour of those subclasses of the potential arising when the ordinary differential equation governing the coordinate transformation admits explicit analytic solutions in terms of the radial variable. Furthermore, we obtain formulae for solutions of the eigenvalue problem of the associated radial Schrödinger operator. Last but not least, using methods of supersymmetric quantum mechanics we relate the considered potentials to a new class of exactly solvable ones.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2016

Toward Linear Stability Analysis of Upper Plenum Flows

Linear stability analysis is a tool used to help identify the sensitivity of a particular domain to perturbations and evaluate the system dynamics as a transition, if any, occurs. The development of a time invariant base flow for future use in a linear stability analysis is the focus of this investigation. A test case, with a Reynolds number of 100, was brought to a steady state using the spectral element code Nek5000 and the method of selective frequency damping. The convergence criteria for this method is the volume averaged value of the forcing function which, after approximately 80,000 time-steps, decreased to 3.6x10{sup -4}. Analysis shows that the case has yet to have reached the tolerance desired, 1x10{sup -6}. With the simulation in the process of converging a preliminary perturbation analysis was conducted. Due to the low Reynolds number of this case, 100, it was hypothesized that the flow would be linearly stable. This preliminary stability analysis only focused on the largest fundamental mode and the energy growth of that perturbation over time. Upon evaluation of the perturbation energy, which was shown to be monotonically decreasing in time, it was concluded that, despite not yet being converged, the system is in fact linearly stable. Future work includes evaluating the domain at higher Reynolds numbers, solving the eigenvalue problem created when the linearized Navier-Stokes are written in operator form and calculating the energy evolution of the optimal perturbation. (authors)

42 ENGINEERING↗
DOE OSTI2019

Collapsing Cavities and Converging Shocks in Non-Ideal Materials

As modern hydrodynamic codes increase in sophistication, the availability of realistic test problems becomes increasingly important. In gas dynamics, one common unrealistic aspect of most test problems is the ideal gas assumption, which is unsuited to many real applications, especially those involving high pressure and speed metal deformation. In this work, we consider the collapsing cavity and converging shock test problems, showing to what extent the ideal gas assumption can be removed from their specification. It is found that while most materials simply do not admit simple (that is scaling) solutions in this context, there are infinite-dimensional families of materials which do admit such solutions. We characterize such materials, derive the appropriate ordinary differential equations and analyze the associated nonlinear eigenvalue problem. It is shown that there is an inherent tension between boundedness of the solution, boundedness of its derivatives and the entropy condition. The special case of a constant-speed cavity collapse is considered and found to be heuristically possible, contrary to common intuition. Finally, we give an example of a concrete non-ideal collapsing cavity scaling solution based on a recently proposed pseudo-Mie–Gruneisen equation of state.

36 MATERIALS SCIENCE↗
DOE OSTI2018

Supersymmetric symplectic quantum mechanics

Symplectic Quantum Mechanics SQM considers a non-commutative algebra of functions on a phase space Γ and an associated Hilbert space H{sub Γ} to construct a unitary representation for the Galilei group. From this unitary representation the Schrödinger equation is rewritten in phase space variables and the Wigner function can be derived without the use of the Liouville–von Neumann equation. In this article we extend the methods of supersymmetric quantum mechanics SUSYQM to SQM. With the purpose of applications in quantum systems, the factorization method of the quantum mechanical formalism is then set within supersymmetric SQM. A hierarchy of simpler hamiltonians is generated leading to new computation tools for solving the eigenvalue problem in SQM. We illustrate the results by computing the states and spectra of the problem of a charged particle in a homogeneous magnetic field as well as the corresponding Wigner function.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2016

Upscaling of Mixed Finite Element Discretization Problems by the Spectral AMGe Method

Here, we propose two multilevel spectral techniques for constructing coarse discretization spaces for saddle-point problems corresponding to PDEs involving a divergence constraint, with a focus on mixed finite element discretizations of scalar self-adjoint second order elliptic equations on general unstructured grids. We use element agglomeration algebraic multigrid (AMGe), which employs coarse elements that can have nonstandard shape since they are agglomerates of fine-grid elements. The coarse basis associated with each agglomerated coarse element is constructed by solving local eigenvalue problems and local mixed finite element problems. This construction leads to stable upscaled coarse spaces and guarantees the inf-sup compatibility of the upscaled discretization. Also, the approximation properties of these upscaled spaces improve by adding more local eigenfunctions to the coarse spaces. The higher accuracy comes at the cost of additional computational effort, as the sparsity of the resulting upscaled coarse discretization (referred to as operator complexity) deteriorates when we introduce additional functions in the coarse space. We also provide an efficient solver for the coarse (upscaled) saddle-point system by employing hybridization, which leads to a symmetric positive definite (s.p.d.) reduced system for the Lagrange multipliers, and to solve the latter s.p.d. system, we use our previously developed spectral AMGe solver. Numerical experiments, in both two and three dimensions, are provided to illustrate the efficiency of the proposed upscaling technique.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2014

Analysis and Reduction of Complex Networks Under Uncertainty

This effort was a collaboration with Youssef Marzouk of MIT, Omar Knio of Duke University (at the time at Johns Hopkins University) and Habib Najm of Sandia National Laboratories. The objective of this effort was to develop the mathematical and algorithmic capacity to analyze complex networks under uncertainty. Of interest were chemical reaction networks and smart grid networks. The statements of work for USC focused on the development of stochastic reduced models for uncertain networks. The USC team was led by Professor Roger Ghanem and consisted of one graduate student and a postdoc. The contributions completed by the USC team consisted of 1) methodology and algorithms to address the eigenvalue problem, a problem of significance in the stability of networks under stochastic perturbations, 2) methodology and algorithms to characterize probability measures on graph structures with random flows. This is an important problem in characterizing random demand (encountered in smart grid) and random degradation (encountered in infrastructure systems), as well as modeling errors in Markov Chains (with ubiquitous relevance!). 3) methodology and algorithms for treating inequalities in uncertain systems. This is an important problem in the context of models for material failure and network flows under uncertainty where conditions of failure or flow are described in the form of inequalities between the state variables.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2022

Low level coupling scheme between neutronics and thermal-hydraulics based on Anderson acceleration

The simulation of nuclear reactors is a multiphysics problem mixing, amongst other fields, neutron transport and thermal-hydraulics. The simplest and most used approach in multiphysics simulation is based on the coupling of single-physics codes in a black-box fashion. However, in order to reduce the computational time needed for such simulations, case-dependent optimizations are often required. In this paper, we aim at reducing the computational time required to solve a coupled neutronic/thermal-hydraulic steady-state problem on a simplified Pressurized Water Reactor (PWR) core. The idea is to deal simultaneously with the coupling of the energy groups of the deterministic neutronic description of the core and its thermal-hydraulic description with the Anderson acceleration. By doing so, the fission source terms are directly accelerated instead of the power map as done in most cases. The power method used to solve the k-eigenvalue problem inside the neutronic solver is thus accelerated with the Anderson acceleration. The numerical experimentations conducted in this work are performed using APOLLO3 and THEDI, and indicate that such coupling strategy improves the convergence rates in terms of number of iterations required and the total computational time. (authors)

22 GENERAL STUDIES OF NUCLEAR REACTORS↗
DOE OSTI2019

Clustering in structure and reactions using configuration interaction techniques

Atomic nuclei are remarkable quantum many-body systems where clustering properties develop naturally from underlying interactions between the constituent nucleons. Clustering degrees of freedom manifest themselves in multiple structure and reaction observables. Our goal is to study nuclear clustering and its emergence in many-nucleon dynamics from nucleon-nucleon interactions. Clustering is a phenomenon that is known to emerge on the boundary between structure and reactions, therefore developing appropriate techniques that bridge the structure-reaction divide and establishing connections to observables is among our principal objectives. Showing consistency and how the new techniques can be reduced to well established other methods is an important part of this work. Here, the configuration-interaction technique based on second quantization is used to treat the quantum many-body problem assuring that fermionic antisymmetry is fully satisfied. The use of the harmonic oscillator single-particle basis allows for the center-of-mass coordinate to be separated and prepared in a desired oscillator state for each cluster. The relative motion reaction basis channels are constructed by coupling clusters in different harmonic oscillator states with respect to their relative motion. Finally, using a resonating group method strategy we solve the generalized eigenvalue problem to obtain scattering channels. Structural clustering characteristics are discussed and the modified harmonic oscillator representation for scattering equations method is used to extract scattering observables. New methods for treating clustering problems have been put forward. We demonstrate broad applicability of the developed techniques. Examples highlight connections with algebraic techniques, and the role of approximations leading to algebraic limits is assessed using realistic examples. Various types of clustering characteristics are used to study alpha clustering in light nuclei that are relevant to currently ongoing experimental efforts. We demonstrate the emergence of strongly clustered bands of states in beryllium, triple alpha channels in 12 C, and molecular type clustering in 21 Ne. Starting from nucleon-nucleon interactions without any additional assumptions scattering phase shifts for alpha-alpha scattering are determined and shown to be consistent with those observed. In this work we put forward a new configuration-interaction-based method that targets the physics of clustering, and further unifies nuclear structure and reactions. We provide detailed discussions and many examples highlighting features and advantages of the approach.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
DOE OSTI2017

Verification of AZTRAN v1.2 code with a PWR-MOX benchmark problem

The AZTLAN platform project is an effort focused on developing a modeling Mexican platform to design and analyze nuclear reactors. It is a national initiative lead by the National Institute of Nuclear Research (ININ), in collaboration with the main Mexico's public universities: the National Polytechnic Institute (IPN), the National Autonomous University of Mexico (UNAM) and the Autonomous Metropolitan University (UAM). The AZTRAN code is a module of AZTLAN that solves the 3D neutron transport equation using the discrete ordinates (SN) method and the nodal scheme RTN-0 on steady state and Cartesian geometry. AZTRAN works with cross sections generated externally by other code. It provides a solution to the eigenvalue problem and determine the neutron distribution for a specific medium at desired conditions. On the other hand, it is important to mention that the Working Group 4 (users group) of AZTLAN platform is responsible of verify and validate the codes development, in order to give feedback to the group of developers: neutronics and thermal-hydraulics. In this work, the AZTRAN v1.2 performance was studied for a PWR-MOX lattice, using as example the Yamamoto's benchmark for LWR fuels, comparing AZTRAN v1.2 results again those obtained with the well-known neutronic code SERPENT-2 (v1.27), and some results from an article presented at PHYSOR-2002. Results from AZTRAN for a BWR fuel lattice is presented in a companion paper in this meeting.

21 SPECIFIC NUCLEAR REACTORS AND ASSOCIATED PLANTS↗
DOE OSTI2023

A Refinement-by-Superposition -Method for (curl)- and (div)-Conforming Discretizations

Here, we present refinement-by-superposition (RBS) hp-refinement infrastructure for computational electromagnetics (CEMs), which permits exponential rates of convergence. In contrast to dominant approaches to hp-refinement for continuous Galerkin methods, which rely on explicit constraint equations, the multilevel strategy presented drastically reduces the implementation complexity. Through the RBS methodology, enforcement of continuity occurs by construction, enabling arbitrary levels of refinement with ease, and without the practical (but not theoretical) limitations of constrained-node refinement. We outline the construction of the RBS hp-method for refinement with H (curl)- and H (div)-conforming finite cells. Numerical simulations for the 2-D finite element method (FEM) solution of the Maxwell eigenvalue problem demonstrate the effectiveness of RBS hp-refinement. As an additional goal of this work, we aim to promote the use of mixed-order (low- and high-order) elements in practical CEM applications.

42 ENGINEERING↗
DOE OSTI2016

Asymptotic and spectral analysis of the gyrokinetic-waterbag integro-differential operator in toroidal geometry

Achieving plasmas with good stability and confinement properties is a key research goal for magnetic fusion devices. The underlying equations are the Vlasov–Poisson and Vlasov–Maxwell (VPM) equations in three space variables, three velocity variables, and one time variable. Even in those somewhat academic cases where global equilibrium solutions are known, studying their stability requires the analysis of the spectral properties of the linearized operator, a daunting task. We have identified a model, for which not only equilibrium solutions can be constructed, but many of their stability properties are amenable to rigorous analysis. It uses a class of solution to the VPM equations (or to their gyrokinetic approximations) known as waterbag solutions which, in particular, are piecewise constant in phase-space. It also uses, not only the gyrokinetic approximation of fast cyclotronic motion around magnetic field lines, but also an asymptotic approximation regarding the magnetic-field-induced anisotropy: the spatial variation along the field lines is taken much slower than across them. Together, these assumptions result in a drastic reduction in the dimensionality of the linearized problem, which becomes a set of two nested one-dimensional problems: an integral equation in the poloidal variable, followed by a one-dimensional complex Schrödinger equation in the radial variable. We show here that the operator associated to the poloidal variable is meromorphic in the eigenparameter, the pulsation frequency. We also prove that, for all but a countable set of real pulsation frequencies, the operator is compact and thus behaves mostly as a finite-dimensional one. The numerical algorithms based on such ideas have been implemented in a companion paper [D. Coulette and N. Besse, “Numerical resolution of the global eigenvalue problem for gyrokinetic-waterbag model in toroidal geometry” (submitted)] and were found to be surprisingly close to those for the original gyrokinetic-Vlasov equations. The purpose of the present paper is to make these new ideas accessible to two readerships: applied mathematicians and plasma physicists.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2018

On Inhomogeneous Polarized States near the Phase Transition Point in a Thin Ferroelectric Film

It is shown in terms of the phenomenological Landau theory of phase transitions that a phase transition to an inhomogeneous polar phase preceding in temperature a phase transition to a homogeneous polar state is possible. As a result of solving a boundary eigenvalue problem for the polarization equilibrium equation and electrostatics equations, wave vector k{sub ⊥} characterizing the inhomogeneous phase has been determined and the temperature boundaries of its existence in the dependence on the film thickness and its surface properties have been found.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2026

Negative fluxes and cell-miss errors in the random ray method

The random ray method is a recently developed stochastic method for solving neutral particle transport problems based on the method of characteristics. Perhaps surprisingly for a characteristics-based method using flat sources, we note that the random ray method can produce negative fluxes which may be numerically troublesome in several situations. These occur most severely in fixed source problems where the source is in a region with a small cross section. Additionally, we briefly discuss another source of bias which can occur in similar situations, namely a ray missing a mesh with a strong source and small cross section, resulting in the entirety of the source being unphysically deposited locally. This paper describes the mechanism by which negative fluxes may occur and several different methods to mitigate their effects. These fixes are tested on an eigenvalue problem, a ‘fusion-like’ shielding problem, and a shielding problem featuring an adjoint calculation. Even when extremely coarse random ray quadratures are used such that 20%–30% of cells are missed during a given iteration, use of the preferred fix technique ensures local flux tally errors remain trivial (below 1%). The preferred fix is now the default option in SCONE and OpenMC.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2014

Travelling fronts of the CO oxidation on Pd(111) with coverage-dependent diffusion

In this work, we study a surface reaction on Pd(111) crystals under ultra-high-vacuum conditions that can be modeled by two coupled reaction-diffusion equations. In the bistable regime, the reaction exhibits travelling fronts that can be observed experimentally using photo electron emission microscopy. The spatial profile of the fronts reveals a coverage-dependent diffusivity for one of the species. We propose a method to solve the nonlinear eigenvalue problem and compute the direction and the speed of the fronts based on a geometrical construction in phase-space. This method successfully captures the dependence of the speed on control parameters and diffusivities.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2023

Real-space solution to the electronic structure problem for nearly a million electrons

We report a Kohn–Sham density functional theory calculation of a system with more than 200 000 atoms and 800 000 electrons using a real-space high-order finite-difference method to investigate the electronic structure of large spherical silicon nanoclusters. Our system of choice was a 20 nm large spherical nanocluster with 202 617 silicon atoms and 13 836 hydrogen atoms used to passivate the dangling surface bonds. To speed up the convergence of the eigenspace, we utilized Chebyshev-filtered subspace iteration, and for sparse matrix–vector multiplications, we used blockwise Hilbert space-filling curves, implemented in the PARSEC code. For this calculation, we also replaced our orthonormalization + Rayleigh–Ritz step with a generalized eigenvalue problem step. We utilized all of the 8192 nodes (458 752 processors) on the Frontera machine at the Texas Advanced Computing Center. We achieved two Chebyshev-filtered subspace iterations, yielding a good approximation of the electronic density of states. Our work pushes the limits on the capabilities of the current electronic structure solvers to nearly 106 electrons and demonstrates the potential of the real-space approach to efficiently parallelize large calculations on modern high-performance computing platforms.

Chemistry↗