Engineering Papers⌕ Search

SEARCH · Engineering Papers

Results for “Mathematical Physics”

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.

Quote a phrase for an exact phrase match. Source license links do not imply unrestricted reuse.

At least 1,081 records · Page 60

Bayesian Monte Carlo Evaluation of Imperfect (n, 233 U) Data and Model

Conventional nuclear data evaluation methods using generalized linear least squares make the following assumptions: prior and posterior probability distribution functions (PDFs) of all model parameters and data are normal (Gaussian); the linear approximation is sufficiently accurate to minimize the cost function (even for nonlinear models); the model (e.g., of neutron cross section) and experimental data (including covariance data) are without defect and prior PDFs of parameters and measured data are known perfectly. Neglect of covariance between model parameters and measured data in conventional evaluations contributes to imperfections. These assumptions are inherent to the generalized linear least squares minimization method commonly used for resolved resonance region neutron cross section evaluations but are often not justified due to the presence of non-normal PDFs, nonlinear models (e.g., R-matrix formalism), and inherent imperfections in data and models (e.g., imperfect covariance data). Here, these assumptions are removed in a mathematical framework of Bayes’ theorem, which is implemented using the Metropolis-Hastings Monte Carlo method. Most importantly, new parameters are introduced to parameterize discrepancies between the theoretical model and measured data to quantify judgement about discrepancies or imperfections in a reproducible manner. An evaluation of 233U in the eV region using the ENDF-B/VIII.0 library and transmission data (Guber et al.) is presented, and posterior parameters are compared to those obtained by conventional evaluation methods. This example illustrates the effects of removing the most harmful assumption: that of model-data perfection.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗

Verification assessment of piston boundary conditions for Lagrangian simulation of compressible flow similarity solutions

This work is concerned with the use of similarity solutions of the compressible flow equations as benchmarks or verification test problems for finite-volume compressible flow simulation software. In practice, this effort can be complicated by the infinite spatial/temporal extent of many candidate solutions or “test problems.” Methods can be devised with the intention of ameliorating this inconsistency with the finite nature of computational simulation; the exact strategy will depend on the code and problem archetypes under investigation. For example, self-similar shock wave propagation can be represented in Lagrangian compressible flow simulations as rigid boundary-driven flow, even if no such “piston” is present in the counterpart mathematical similarity solution. The purpose of this work is to investigate in detail the methodology of representing self-similar shock wave propagation as a piston-driven flow in the context of various test problems featuring simple closed-form solutions of infinite spatial/temporal extent. The closed-form solutions allow for the derivation of similarly closed-form piston boundary conditions (BCs) for use in Lagrangian compressible flow solvers. Finally, the consequences of utilizing these BCs (as opposed to directly initializing the self-similar solution in a computational spatial grid) are investigated in terms of common code verification analysis metrics (e.g., shock strength/position errors and global convergence rates).

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗

An Eulerian projection method for quasi-static elastoplasticity

A well-established numerical approach to solve the Navier-Stokes equations for incompressible fluids is Chorin's projection method, whereby the fluid velocity is explicitly updated, and then an elliptic problem for the pressure is solved, which is used to orthogonally project the velocity field to maintain the incompressibility constraint. In this paper, we develop a mathematical correspondence between Newtonian fluids in the incompressible limit and hypo-elastoplastic solids in the slow, quasi-static limit. Using this correspondence, we formulate a new fixed-grid, Eulerian numerical method for simulating quasi-static hypo-elastoplastic solids, whereby the stress is explicitly updated, and then an elliptic problem for the velocity is solved, which is used to orthogonally project the stress to maintain the quasi-staticity constraint. We develop a finite-difference implementation of the method and apply it to an elasto-viscoplastic model of a bulk metallic glass based on the shear transformation zone theory. We show that in a two-dimensional plane strain simple shear simulation, the method is in quantitative agreement with an explicit method. Like the fluid projection method, it is efficient and numerically robust, making it practical for a wide variety of applications. We also demonstrate that the method can be extended to simulate objects with evolving boundaries. Here, we highlight a number of correspondences between incompressible fluid mechanics and quasi-static elastoplasticity, creating possibilities for translating other numerical methods between the two classes of physical problems.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗

Construction of mutually unbiased bases with cyclic symmetry for qubit systems

For the complete estimation of arbitrary unknown quantum states by measurements, the use of mutually unbiased bases has been well established in theory and experiment for the past 20 years. However, most constructions of these bases make heavy use of abstract algebra and the mathematical theory of finite rings and fields, and no simple and generally accessible construction is available. This is particularly true in the case of a system composed of several qubits, which is arguably the most important case in quantum information science and quantum computation. In this paper, we close this gap by providing a simple and straightforward method for the construction of mutually unbiased bases in the case of a qubit register. We show that our construction is also accessible to experiments, since only Hadamard and controlled-phase gates are needed, which are available in most practical realizations of a quantum computer. Moreover, our scheme possesses the optimal scaling possible, i.e., the number of gates scales only linearly in the number of qubits.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗

Molecular NMR shieldings, J -couplings, and magnetizabilities from numeric atom-centered orbital based density-functional calculations

This paper reports and benchmarks a new implementation of nuclear magnetic resonance shieldings, magnetizabilities, and J-couplings for molecules within semilocal density functional theory, based on numeric atom-centered orbital (NAO) basis sets. NAO basis sets are attractive for the calculation of these nuclear magnetic resonance (NMR) parameters because NAOs provide accurate atomic orbital representations especially near the nucleus, enabling high-quality results at modest computational cost. Moreover, NAOs are readily adaptable for linear scaling methods, enabling efficient calculations of large systems. Here, the paper has five main parts: (1) It reviews the formalism of density functional calculations of NMR parameters in one comprehensive text to make the mathematical background available in a self-contained way. (2) The paper quantifies the attainable precision of NAO basis sets for shieldings in comparison to specialized Gaussian basis sets, showing similar performance for similar basis set size. (3) The paper quantifies the precision of calculated magnetizabilities, where the NAO basis sets appear to outperform several established Gaussian basis sets of similar size. (4) The paper quantifies the precision of computed J-couplings, for which a group of customized NAO basis sets achieves precision of ~Hz for smaller basis set sizes than some established Gaussian basis sets. (5) The paper demonstrates that the implementation is applicable to systems beyond 1000 atoms in size.

74 ATOMIC AND MOLECULAR PHYSICS↗

Resonance Parameter Adjustment Based on Integral Experiments

Our project seeks to allow coupling of differential and integral data evaluation in a continuous-energy framework and to use the generalized linear least-squares (GLLS) methodology in the TSURFER module of the SCALE code package to update the parameters of a resolved resonance region evaluation. We recognize that the GLLS methodology in TSURFER is identical to the mathematical description of a Bayesian update in SAMMY, the SAMINT code was created to use the mathematical machinery of SAMMY to update resolved resonance parameters based on integral data. Traditionally, SAMMY used differential experimental data to adjust nuclear data parameters. Integral experimental data, such as in the International Criticality Safety Benchmark Experiments Project, remain a tool for validation of completed nuclear data evaluations. SAMINT extracts information from integral benchmarks to aid the nuclear data evaluation process. Later, integral data can be used to resolve any remaining ambiguity between differential data sets, highlight troublesome energy regions, determine key nuclear data parameters for integral benchmark calculations, and improve the nuclear data covariance matrix evaluation. Moreover, SAMINT is not intended to bias nuclear data toward specific integral experiments but should be used to supplement the evaluation of differential experimental data. Using GLLS ensures proper weight is given to the differential data.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗

YT: A Multi-Code Analysis Toolkit for Astrophysical Simulation Data

The analysis of complex multiphysics astrophysical simulations presents a unique and rapidly growing set of challenges: reproducibility, parallelization, and vast increases in data size and complexity chief among them. In order to meet these challenges, and in order to open up new avenues for collaboration between users of multiple simulation platforms, we present yt (available at http://yt.enzotools.org/) an open source, community-developed astrophysical analysis and visualization toolkit. Analysis and visualization with yt are oriented around physically relevant quantities rather than quantities native to astrophysical simulation codes. While originally designed for handling Enzo's structure adaptive mesh refinement data, yt has been extended to work with several different simulation methods and simulation codes including Orion, RAMSES, and FLASH. We report on its methods for reading, handling, and visualizing data, including projections, multivariate volume rendering, multi-dimensional histograms, halo finding, light cone generation, and topologically connected isocontour identification. Furthermore, we discuss the underlying algorithms yt uses for processing and visualizing data, and its mechanisms for parallelization of analysis tasks.

79 ASTRONOMY AND ASTROPHYSICS↗

A practical model for fluid flow in discrete-fracture porous media by using the numerical manifold method

Here in this study, a numerical manifold method (NMM) model is developed to analyze flow in porous media with discrete fractures in a non-conforming mesh. This new model is based on a two-cover-mesh system with a uniform triangular mathematical mesh and boundary/fracture-divided physical covers, where local independent cover functions are defined. The overlapping parts of the physical covers are elements where the global approximation is defined by the weighted average of the physical cover functions. The mesh is generated by a tree-cutting algorithm. A new model that does not introduce additional degrees of freedom (DOF) for fractures was developed for fluid flow in fractures. The fracture surfaces that belong to different physical covers are used to represent fracture flow in the direction of the fractures. In the direction normal to the fractures, the fracture surfaces are regarded as Dirichlet boundaries to exchange fluxes with the rock matrix. Furthermore, fractures that intersect with Dirichlet or Neumann boundaries are considered. Simulation examples are designed to verify the efficiency of the tree-cutting algorithm, the calculation's independency from the mesh orientation, and accuracy when modeling porous media that contain fractures with multiple intersections and different orientations. The simulation results show good agreement with available analytical solutions. Finally, the model is applied to cases that involve nine intersecting fractures and a complex network of 100 fractures, both of which achieve reasonable results. The new model is very practical for modeling flow in fractured porous media, even for a geometrically complex fracture network with large hydraulic conductivity contrasts between fractures and the matrix.

58 GEOSCIENCES↗

SIERRA Multimechanics Module: Aria Thermal Theory Manual - Version 4.48

This document describes the theoretical foundation of thermal analysis in Sierra Mechanics. The SIERRA Multimechanics Module: Aria, henceforth referred to as Aria for brevity, was developed at Sandia National Laboratories under the ASC program, and approximates linear and nonlinear continuum models of heat transfer. Aria uses the SIERRA Framework, which provides data management services commonly required by computational mechanics software, and facilitates the development of coupled, multi-mechanics applications for massively parallel computers. The mathematical models in Aria are based heavily on those of COYOTE, a well-established thermal analysis program that was also developed at Sandia and its ASC code predecessor, Calore. Aria, Calore and COYOTE share a significant body of numerical methods, which are described in detail by Reddy and Gartling. Throughout this document, the terms software and implementation are syn onymous with the Aria thermal-fluid analysis computer program. Whether one uses Aria to perform heat transfer analysis, or in developing a new capability for the Aria application, this document provides the information needed understand the existing numerical algorithm implementations. Justification for the fundamental assumptions of heat transfer, nor derivation of the energy conservation equations are included in this document. For a more thorough theoretical background, one is referred to one of the many available textbooks, e.g. Another reference, which is freely available in downloadable electronic form, is Lienhard and Lienhard.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗

A Perspective on Sustainable Computational Chemistry Software Development and Integration

The power of quantum chemistry to predict the ground and excited state properties of complex chemical systems has driven the development of computational quantum chemistry software, integrating advances in theory, applied mathematics, and computer science. The emergence of new computational paradigms associated with exascale technologies also poses significant challenges that require a flexible forward strategy to take full advantage of existing and forthcoming computational resources. In this context, the sustainability and interoperability of computational chemistry software development are among the most pressing issues. In this perspective, we discuss software infrastructure needs and investments with an eye to fully utilize exascale resources and provide unique computational tools for next-generation science problems and scientific discoveries.

36 MATERIALS SCIENCE↗

Synthetic Biology Outside the Cell: Linking Computational Tools to Cell-Free Systems

As mathematical models become more commonly integrated into the study of biology, a common language for describing biological processes is manifesting. Many tools have emerged for the simulation of in vivo synthetic biological systems, with only a few examples of prominent work done on predicting the dynamics of cell-free synthetic systems. At the same time, experimental biologists have begun to study dynamics of in vitro systems encapsulated by amphiphilic molecules, opening the door for the development of a new generation of biomimetic systems. In this review, we explore both in vivo and in vitro models of biochemical networks with a special focus on tools that could be applied to the construction of cell-free expression systems. We believe that quantitative studies of complex cellular mechanisms and pathways in synthetic systems can yield important insights into what makes cells different from conventional chemical systems.

60 APPLIED LIFE SCIENCES↗

Exnihilo Transport Methods Manuals Revision 0

Exnihilo is a transport code system that contains both deterministic and stochastic (Monte Carlo) solvers. The deterministic solvers are contained in the Denovo package while the Monte Carlo solvers are implemented in the Shift package. This document explains the mathematical and numerical methods employed within Exnihilo. It is not a users guide, nor is it a code developer's manual. Naturally, there is cross-over between the code implementation and mathematical description of any given method, and these are included for the purpose of greater understanding where appropriate. The purpose of this document is to formally describe the equations that are solved by the various packages inside of Exnihilo. In general, linkages are not made between a given numerical method and the Exnihilo code base. This is largely due to the fact that the Exnihilo code base changes far more rapidly than the actual methods that it is solving. Thus, this documentation would go rapidly out of date if cross-references were made between the methods and the code that implements them. Instead, developers are encouraged to look at the Doxygen-produced code documentation that explains what each translation unit in the code is doing. Where necessary we will make distinctions between methods that are implemented in Exnihilo and methods that are documented to provide better understanding of the broader field and provide context for the chosen methods in Exnihilo.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗

2019 Computing Sciences Strategic Plan

Computing has transformed nearly every aspect of scientific inquiry — across disciplines and across scales — from the behavior of subatomic particles to the formation of structures in the early universe, from the assembly of the human genome to the evolution of earth systems. Over the past two decades, computing has become an integral part of how Berkeley Lab is “Bringing Science Solutions to the World.” Advances in computing and mathematics have been key, with new mathematical models of complex physical phenomena, new methods for analyzing complex data, new algorithms for accuracy and scaling and sophisticated software systems that encapsulate these techniques into open, reusable tools. The performance of NERSC computers and the ESnet network have grown by several orders of magnitude, along with our understanding of how to map scientific computations and workflows onto these systems. From research to facility operations, the passion, talent and dedication of the Computing Sciences Area staff has been the cornerstone of our success. The plan outlined in this document describes the next step in a journey to expand the influence and impact of our efforts, building an increasingly connected global enterprise for science that places more powerful instruments in the hands of scientists, along with more powerful methods and tools for modeling, analysis and prediction.

97 MATHEMATICS AND COMPUTING↗

Localization landscape theory of disorder in semiconductors. I. Theory and modeling

Here, we present here a model of carrier distribution and transport in semiconductor alloys accounting for quantum localization effects in disordered materials. This model is based on the recent development of a mathematical theory of quantum localization which introduces for each type of carrier a spatial function called localization landscape. These landscapes allow us to predict the localization regions of electron and hole quantum states, their corresponding energies, and the local densities of states. We show how the various outputs of these landscapes can be directly implemented into a drift-diffusion model of carrier transport and into the calculation of absorption/emission transitions. This creates a new computational model which accounts for disorder localization effects while also capturing two major effects of quantum mechanics, namely, the reduction of barrier height (tunneling effect) and the raising of energy ground states (quantum confinement effect), without having to solve the Schrödinger equation. Finally, this model is applied to several one-dimensional structures such as single quantum wells, ordered and disordered superlattices, or multiquantum wells, where comparisons with exact Schrödinger calculations demonstrate the excellent accuracy of the approximation provided by the landscape theory.

36 MATERIALS SCIENCE↗

Multilevel Monte Carlo methods for the Grad-Shafranov free boundary problem

The equilibrium configuration of a plasma in an axially symmetric reactor is described mathematically by a free boundary problem associated with the celebrated Grad-Shafranov equation. The presence of uncertainty in the model parameters introduces the need to quantify the variability in the predictions. This is often done by computing a large number of model solutions on a computational grid for an ensemble of parameter values and then obtaining estimates for the statistical properties of solutions. In this study, we explore the savings that can be obtained using multilevel Monte Carlo methods, which reduce costs by performing the bulk of the computations on a sequence of spatial grids that are coarser than the one that would typically be used for a simple Monte Carlo simulation. We examine this approach using both a set of uniformly refined grids and a set of adaptively refined grids guided by a discrete error estimator. Numerical experiments show that multilevel methods dramatically reduce the cost of simulation, with cost reductions typically on the order of 60 or more and possibly as large as 200. Furthermore, adaptive griding results in more accurate computation of geometric quantities such as x-points associated with the model.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗

A Hot Downflowing Model Atmosphere for Umbral Flashes and the Physical Properties of Their Dark Fibrils

We perform non-LTE inversions in a large set of umbral flashes, including the dark fibrils visible within them, and in the quiescent umbra by using the inversion code NICOLE on a set of full Stokes high-resolution Ca ii λ 8542 observations of a sunspot at disk center. We find that the dark structures have Stokes profiles that are distinct from those of the quiescent and flashed regions. They are best reproduced by atmospheres that are more similar to the flashed atmosphere in terms of velocities, even if with reduced amplitudes. We also find two sets of solutions that finely fit the flashed profiles: a set that is upflowing, featuring a transition region that is deeper than in the quiescent case and preceded by a slight dip in temperature, and a second solution with a hotter atmosphere in the chromosphere but featuring downflows close to the speed of sound at such heights. Such downflows may be related, or even dependent, on the presence of coronal loops, rooted in the umbra of sunspots, as is the case in the region analyzed. Similar loops have been recently observed to have supersonic downflows in the transition region and are consistent with the earlier “sunspot plumes,” which were invariably found to display strong downflows in sunspots. Finally, we find, on average, a magnetic field reduction in the flashed areas, suggesting that the shock pressure is moving field lines in the upper layers.

79 ASTRONOMY AND ASTROPHYSICS↗

Space charge emission in cylindrical diode

In this paper, a mathematical model to describe cylindrical electron current emissions through a physics approximation method is presented. The proposed mathematical approximation consists of analyzing and solving the nonlinear Poisson's equation, with some determined mathematical restrictions. Our findings tackle the problem when charge-space creates potential barrier that disable the steady-state of the beam propagation. In this problem, the potential barrier effects of electron's speed with zero velocity emitted through the virtual cathode happens. The interaction between particles and the virtual cathode have been to find the inter-atomic potentials as boundary conditions from a quantum mechanics perspective. Furthermore, a non-stationary spatial solution of the electrical potential between anode and cathode is presented. The proposed solution is a 2D differential equation that was linearized from the generalized Poisson equation. A single condition was used solely, throughout the radial boundary conditions of the current density formation.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗

Topos models for physics and topos theory

What is the role of topos theory in the topos models for quantum theory as used by Isham, Butterfield, Döring, Heunen, Landsman, Spitters, and others? In other words, what is the interplay between physical motivation for the models and the mathematical framework used in these models? Concretely, we show that the presheaf topos model of Butterfield, Isham, and Döring resembles classical physics when viewed from the internal language of the presheaf topos, similar to the copresheaf topos model of Heunen, Landsman, and Spitters. Both the presheaf and copresheaf models provide a “quantum logic” in the form of a complete Heyting algebra. Although these algebras are natural from a topos theoretic stance, we seek a physical interpretation for the logical operations. Finally, we investigate dynamics. In particular, we describe how an automorphism on the operator algebra induces a homeomorphism (or isomorphism of locales) on the associated state spaces of the topos models, and how elementary propositions and truth values transform under the action of this homeomorphism. Also with dynamics the focus is on the internal perspective of the topos.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗