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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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DOE OSTI2021

The IDAES process modeling framework and model library—Flexibility for process simulation and optimization

Abstract Energy systems and manufacturing processes of the 21st century are becoming increasingly dynamic and interconnected, which require new capabilities to effectively model and optimize their design and operations. Such next generation computational tools must leverage state‐of‐the‐art techniques in optimization and be able to rapidly incorporate new advances. To address these requirements, we have developed the Institute for the Design of Advanced Energy Systems (IDAES) Integrated Platform, which builds on the strengths of both process simulators (model libraries) and algebraic modeling languages (advanced solvers). This paper specifically presents the IDAES Core Modeling Framework (IDAES‐CMF), along with a case study demonstrating the application of the framework to solve process optimization problems. Capabilities provided by this framework include a flexible, modifiable, open‐source platform for optimization of process flowsheets utilizing state‐of‐the‐art solvers and solution techniques, fully open and extensible libraries of dynamic unit operations models and thermophysical property models, and integrated support for superstructure‐based conceptual design and optimization under uncertainty.

42 ENGINEERING↗

NASA NTRS1972

Numerical stability in problems of linear algebra.

Mathematical problems are introduced as mappings from the space of input data to that of the desired output information. Then a numerical process is defined as a prescribed recurrence of elementary operations creating the mapping of the underlying mathematical problem. The ratio of the error committed by executing the operations of the numerical process (the roundoff errors) to the error introduced by perturbations of the input data (initial error) gives rise to the concept of lambda-stability. As examples, several processes are analyzed from this point of view, including, especially, old and new processes for solving systems of linear algebraic equations with tridiagonal matrices. In particular, it is shown how such a priori information can be utilized as, for instance, a knowledge of the row sums of the matrix. Information of this type is frequently available where the system arises in connection with the numerical solution of differential equations.

Babuska, I.↗

DOE OSTI2022

Modeling Analog Tile-Based Accelerators Using SST

Analog computing has been widely proposed to improve the energy efficiency of multiple important workloads including neural network operations, and other linear algebra kernels. To properly evaluate analog computing and explore more complex workloads such as systems consisting of multiple analog data paths, system level simulations are required. Moreover, prior work on system architectures for analog computing often rely on custom simulators creating signficant additional design effort and complicating comparisons between different systems. To remedy these issues, this report describes the design and implementation of a flexible tile-based analog accelerator element for the Structural Simulation Toolkit (SST). The element focuses on heavily on the tile controller—an often neglected aspect of prior work—that is sufficiently versatile to simulate a wide range of different tile operations including neural network layers, signal processing kernels, and generic linear algebra operations without major constraints. The tile model also interoperates with existing SST memory and network models to reduce the overall development load and enable future simulation of heterogeneous systems with both conventional digital logic and analog compute tiles. Finally, both the tile and array models are designed to easily support future extensions as new analog operations and applications that can benefit from analog computing are developed.

97 MATHEMATICS AND COMPUTING↗

NASA NTRS1980

Symbolic-numeric interface: A review

A survey of the use of a combination of symbolic and numerical calculations is presented. Symbolic calculations primarily refer to the computer processing of procedures from classical algebra, analysis, and calculus. Numerical calculations refer to both numerical mathematics research and scientific computation. This survey is intended to point out a large number of problem areas where a cooperation of symbolic and numerical methods is likely to bear many fruits. These areas include such classical operations as differentiation and integration, such diverse activities as function approximations and qualitative analysis, and such contemporary topics as finite element calculations and computation complexity. It is contended that other less obvious topics such as the fast Fourier transform, linear algebra, nonlinear analysis and error analysis would also benefit from a synergistic approach.

Ng, E. W.↗

NASA NTRS1997

Inherent Conservatism in Deterministic Quasi-Static Structural Analysis

The cause of the long-suspected excessive conservatism in the prevailing structural deterministic safety factor has been identified as an inherent violation of the error propagation laws when reducing statistical data to deterministic values and then combining them algebraically through successive structural computational processes. These errors are restricted to the applied stress computations, and because mean and variations of the tolerance limit format are added, the errors are positive, serially cumulative, and excessively conservative. Reliability methods circumvent these errors and provide more efficient and uniform safe structures. The document is a tutorial on the deficiencies and nature of the current safety factor and of its improvement and transition to absolute reliability.

Verderaime, V.↗

NASA NTRS1991

Transfer Functions Via Laplace- And Fourier-Borel Transforms

Approach to solution of nonlinear ordinary differential equations involves transfer functions based on recently-introduced Laplace-Borel and Fourier-Borel transforms. Main theorem gives transform of response of nonlinear system as Cauchy product of transfer function and transform of input function of system, together with memory effects. Used to determine responses of electrical circuits containing variable inductances or resistances. Also possibility of doing all noncommutative algebra on computers in such symbolic programming languages as Macsyma, Reduce, PL1, or Lisp. Process of solution organized and possibly simplified by algebraic manipulations reducing integrals in solutions to known or tabulated forms.

Can, Sumer↗

DOE OSTI2021

Software for the frontiers of quantum chemistry: An overview of developments in the Q-Chem 5 package

This article summarizes technical advances contained in the fifth major release of the Q-Chem quantum chemistry program package, covering developments since 2015. A comprehensive library of exchange-correlation functionals, along with a suite of correlated many-body methods, continues to be a hallmark of the Q-Chem software. The many-body methods include novel variants of both coupled-cluster and configuration-interaction approaches along with methods based on the algebraic diagrammatic construction and variational reduced density-matrix methods. Methods highlighted in Q-Chem 5 include a suite of tools for modeling core-level spectroscopy, methods for describing metastable resonances, methods for computing vibronic spectra, the nuclear-electronic orbital method, and several different energy decomposition analysis techniques. High-performance capabilities including multithreaded parallelism and support for calculations on graphics processing units are described. Q-Chem boasts a community of well over 100 active academic developers, and the continuing evolution of the software is supported by an "open teamware" model and an increasingly modular design.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

NASA NTRS1994

A high-speed linear algebra library with automatic parallelism

Parallel or distributed processing is key to getting highest performance workstations. However, designing and implementing efficient parallel algorithms is difficult and error-prone. It is even more difficult to write code that is both portable to and efficient on many different computers. Finally, it is harder still to satisfy the above requirements and include the reliability and ease of use required of commercial software intended for use in a production environment. As a result, the application of parallel processing technology to commercial software has been extremely small even though there are numerous computationally demanding programs that would significantly benefit from application of parallel processing. This paper describes DSSLIB, which is a library of subroutines that perform many of the time-consuming computations in engineering and scientific software. DSSLIB combines the high efficiency and speed of parallel computation with a serial programming model that eliminates many undesirable side-effects of typical parallel code. The result is a simple way to incorporate the power of parallel processing into commercial software without compromising maintainability, reliability, or ease of use. This gives significant advantages over less powerful non-parallel entries in the market.

Boucher, Michael L.↗

DOE OSTI2026

Compositional Reasoning for Hierarchical State Machines

Harel statecharts and its derivatives are popular graphical languages for specifying discrete control systems via hierarchical state machines. Separately, there has been a long line of work on specifying concurrent systems with process calculi which come equipped with an algebraic theory, the ability reason compositionally about various temporal properties, and strong type systems. While these two approaches to modeling systems are tantalizingly similar, the integrated reasoning principles that exist for process calculi have not been demonstrated in hierarchical state machines. A key issue is that operational theories for process calculi do not behave like control systems, and thus, there is virtually no tool support for modeling control systems with such languages. For a control system designer, bringing the integrated, more scalable reasoning from the process calculi to state-machine languages would enable the specification of more complex systems and a more modular systems development process. Our insight is that we can recover many important results from the process calculi in hierarchical state machines with local scope. We employ a structural operational semantics, which is ubiquitous in process and 𝜆-calculi but uncommon in hierarchical statemachine formalizations, to enable inductive reasoning about behavior. Taking inspiration from the structure of process calculi metatheories, we define a calculus of refinement and equivalence that we prove sound with respect to local notion of (bi)simulation. Furthermore, we prove that the calculus preserves the behavioral properties of reactivity, observational determinism, traces, and linear temporal properties. Our results are mechanized in the Rocq proof assistant.

97 MATHEMATICS AND COMPUTING↗

NASA NTRS1993

Vector formulation for interferogram surface fitting

Interferometry is an optical testing technique that quantifies the optical path difference (OPD) between a reference wave front and a test wave front based on the interference of light. Fringes are formed when the OPD is an integral multiple of the illuminating wavelength. The resultant two-dimensional pattern is called an interferogram. The function of any interferogram analysis program is to extract this OPD and to produce a representation of the test wave front (or surface). This is accomplished through a three-step process of sampling, ordering, and fitting. We develop a generalized linear-algebra vector-notation model of the interferogram sampling and fitting process.

Fischer, David J.↗

DOE OSTI2020

A Scalable Multigrid Reduction Framework for Multiphase Poromechanics of Heterogeneous Media

Simulation of multiphase poromechanics involves solving a multiphysics problem in which multiphase flow and transport are tightly coupled with the porous medium deformation. To capture this dynamic interplay, fully implicit methods, also known as monolithic approaches, are usually preferred. The main bottleneck of a monolithic approach is that it requires solution of large linear systems that result from the discretization and linearization of the governing balance equations. Because such systems are nonsymmetric, indefinite, and highly ill-conditioned, preconditioning is critical for fast convergence. Recently, most efforts in designing efficient preconditioners for multiphase poromechanics have been dominated by physics-based strategies. Current state-of-the-art “black-box” solvers such as algebraic multigrid (AMG) are ineffective because they cannot effectively capture the strong coupling between the mechanics and the flow subproblems, as well as the coupling inherent in the multiphase flow and transport process. In this work, we develop an algebraic framework based on multigrid reduction (MGR) that is suited for tightly coupled systems of PDEs. Using this framework, the decoupling between the equations is done algebraically through defining appropriate interpolation and restriction operators. One can then employ existing solvers for each of the decoupled blocks or design a new solver based on knowledge of the physics. We demonstrate the applicability of our framework when used as a “black-box” solver for multiphase poromechanics. Here, we show that the framework is flexible to accommodate a wide range of scenarios, as well as efficient and scalable for large problems.

97 MATHEMATICS AND COMPUTING↗

NASA NTRS1996

[Formian 2 and a Formian Function for Processing Polyhedric Configurations]

The work began in October 1994 with the following objectives: (1) to produce an improved version of the programming language Formian; and (2) to create a means for computer aided handling of polyhedric configurations including the geodesic forms of all kinds. A new version of Formian, referred to as Formian 2, is being implemented to operate in the Windows 95 environment. It is an ideal tool for configuration management in a convenient and user-friendly manner. The second objective was achieved by creating a standard Formian function that allows convenient handling of all types of polyhedric configurations. In particular, the focus of attention is on polyhedric configurations that are of importance in architectural and structural engineering fields. The natural medium for processing of polyhedric configurations is a programming language that incorporates the concepts of 'formex algebra'. Formian is such a programming language in which the processing of polyhedric configurations can be carried out using the standard elements of the language. A description of this function is included in a chapter for a book entitled 'Beyond the Cube: the Architecture of space Frames and Polyhedra'. A copy of this chapter is appended.

Nooshin, H.↗

NASA NTRS1982

NOSS altimeter algorithm specifications

A description of all algorithms required for altimeter processing is given. Each description includes title, description, inputs/outputs, general algebraic sequences and data volume. All required input/output data files are described and the computer resources required for the entire altimeter processing system were estimated. The majority of the data processing requirements for any radar altimeter of the Seasat-1 type are scoped. Additions and deletions could be made for the specific altimeter products required by other projects.

Hancock, D. W.↗

NASA NTRS1975

Literal algebra for satellite dynamics

A description of the rather general class of operations available is given and the operations are related to problems in satellite dynamics. The implementation of an algebra processor is discussed. The four main categories of symbol processors are related to list processing, string manipulation, symbol manipulation, and formula manipulation. Fundamental required operations for an algebra processor are considered. It is pointed out that algebra programs have been used for a number of problems in celestial mechanics with great success. The advantage of computer algebra is its accuracy and speed.

Gaposchkin, E. M.↗

NASA NTRS1992

Nonlinear spatial equilibration of an externally excited instability wave in a free shear layer

A two-dimensional disturbance evolving from a strictly linear, finite-growth-rate instability wave, with nonlinear effects first becoming important in the critical layer is considered. The analysis is carried out for a general weakly nonparallel mean flow using matched asymptotic expansions. The flow in the critical layer is governed by a nonlinear vorticity equation which includes a spatial-evolution term. As in Goldstein and Hultgren (1988), the critical layer ages into a quasi-equilibrium one and the initial exponential growth of the instability wave is converted into a weak algebraic growth during the roll-up process. This leads to a next stage of evolution where the instability-wave growth is simultaneously affected by mean-flow divergence and nonlinear critical-layer effects and is eventually converted to decay. Expansions for the various streamwise regions of the flow are combined into a single composite formula accounting for both shear-layer spreading and nonlinear critical-layer effects and good agreement with the experimental results of Thomas and Chu (1989) and Freymuth (1966) is demonstrated.

Hultgren, Lennart S.↗

NASA NTRS1997

Complementary Reliability-Based Decodings of Binary Linear Block Codes

This correspondence presents a hybrid reliability-based decoding algorithm which combines the reprocessing method based on the most reliable basis and a generalized Chase-type algebraic decoder based on the least reliable positions. It is shown that reprocessing with a simple additional algebraic decoding effort achieves significant coding gain. For long codes, the order of reprocessing required to achieve asymptotic optimum error performance is reduced by approximately 1/3. This significantly reduces the computational complexity, especially for long codes. Also, a more efficient criterion for stopping the decoding process is derived based on the knowledge of the algebraic decoding solution.

Fossorier, Marc P. C.↗

NASA NTRS2008

Improved Linear Algebra Methods for Redshift Computation from Limited Spectrum Data - II

Given photometric broadband measurements of a galaxy, Gaussian processes may be used with a training set to solve the regression problem of approximating the redshift of this galaxy. However, in practice solving the traditional Gaussian processes equation is too slow and requires too much memory. We employed several methods to avoid this difficulty using algebraic manipulation and low-rank approximation, and were able to quickly approximate the redshifts in our testing data within 17 percent of the known true values using limited computational resources. The accuracy of one method, the V Formulation, is comparable to the accuracy of the best methods currently used for this problem.

Foster, Leslie↗

DOE OSTI2024

Qutrit circuits and algebraic relations: A pathway to efficient spin-1 Hamiltonian simulation

Quantum information processing has witnessed significant advancements through the application of qubit-based techniques within universal gate sets. Recently, exploration beyond the qubit paradigm to d -dimensional quantum units or qudits has opened new avenues for improving computational efficiency. This paper delves into the qudit-based approach, particularly addressing the challenges presented in the high-fidelity implementation of qudit-based circuits due to increased complexity. As an innovative approach towards enhancing qudit circuit fidelity, we explore algebraic relations, such as the Yang-Baxter-like turnover equation, which may enable circuit compression and optimization. The paper introduces the turnover relation for the three-qutrit time propagator and its potential use in reducing circuit depth. We further investigate whether this relation can be generalized for higher-dimensional quantum circuits, including a focused study on the one-dimensional spin-1 Heisenberg model. Our paper outlines both rigorous and numerically efficient approaches to potentially achieve this generalization, providing a foundation for further explorations in the field of qudit-based quantum computing.

97 MATHEMATICS AND COMPUTING↗