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At least 595 records · Page 33

Chemical Thermodynamics and the Mathematical Integration of Reaction Kinetics

Key advances in the development of numerical methods for non-reacting compressible flows have been enabled by translating physical requirements into concrete numerical guidelines, such as the satisfaction of entropy inequalities for shock-capturing techniques [Lax, Contributions to Nonlinear Functional Analysis (1971) 603-634]. In the present work, we present nonlinear numerical analysis tools that draw from Chemical Thermodynamics , the branch of Nonequilibrium Thermodynamics that deals with chemical reactions. Through Gibbs formalism, chemical thermodynamics provides a well-known theoretical expression for the chemical equilibrium constant of a reaction in terms of reduced chemical potentials. A less-known, yet extremely valuable result, due to [Krambeck, Arch. Ration. Mech. Anal. , 38 (1970) 317], states that when this expression is implemented, mass-action kinetic models are consistent with the dynamical prescriptions of the 2nd law of thermodynamics. For fixed-temperature ordinary differential equations modeling constant-volume reacting gas mixtures, this leads to a decreasing Helmholtz free energy. If the temperature is allowed to vary in accordance with conservation of energy (1st law), this leads to the statement of increasing entropy. These nonlinear prescriptions can, and should be, used to further develop temporal integration techniques for reaction kinetics. We demonstrate that Krambeck's result holds even when the equilibrium constants are approximated from data. We prove this result by constructing the implicit free energy and the implicit entropy inherent to a given approximation. This is first done for a 5-species, 17-reaction model problem for air. With this structure established, elements of discrete entropy-stability theory [Tadmor, Acta Numer. , 12 (2003) 451] are leveraged to examine the consistency of time-integration schemes with these prescriptions. Using chemical potentials, one can compute the respective contributions of the kinetics model and of the temporal scheme to free energy/entropy variations. We introduce a nonlinear-stable version of the Discontinuous-Galerkin (DG) scheme in time which shows robustness improvements over the standard linearly-stable version. Most notably, the maximum timestep that can be resolved with the nonlinearly-stable variant tends to grow with polynomial order, in contrast to the linearly-stable variant. We generalize our constructions to arbitrary systems of reversible chemical reactions, ultimately showing that the compressible reacting Euler system admits the opposite of the implicitly constructed thermodynamic entropy as a mathematical entropy . This lays important theoretical foundations towards robust scheme development [Harten, J. Comput. Phys. 49 (1983) 151-164].

STMD↗

A procedure of multiple period searching in unequally spaced time-series with the Lomb-Scargle method

Periodogram analysis of unequally spaced time-series, as part of many biological rhythm investigations, is complicated. The mathematical framework is scattered over the literature, and the interpretation of results is often debatable. In this paper, we show that the Lomb-Scargle method is the appropriate tool for periodogram analysis of unequally spaced data. A unique procedure of multiple period searching is derived, facilitating the assessment of the various rhythms that may be present in a time-series. All relevant mathematical and statistical aspects are considered in detail, and much attention is given to the correct interpretation of results. The use of the procedure is illustrated by examples, and problems that may be encountered are discussed. It is argued that, when following the procedure of multiple period searching, we can even benefit from the unequal spacing of a time-series in biological rhythm research.

NASA Discipline Space Human Factors↗

A Convexification-Based Outer-Approximation Method for Convex and Nonconvex MINLP

The advancement of domain reduction techniques has significantly enhanced the performance of solvers in mathematical programming. This paper delves into the impact of integrating convexification and domain reduction techniques within the Outer-Approximation method. We propose a refined convexification-based Outer-Approximation method alongside a Branch-and-Bound method for both convex and nonconvex Mixed-Integer Nonlinear Programming problems. These methods have been developed and incorporated into the open-source Mixed-Integer Nonlinear Decomposition Toolbox for Pyomo-MindtPy. Comprehensive benchmark tests were conducted, validating the effectiveness and reliability of our proposed algorithms. These tests highlight the improvements achieved by incorporating convexification and domain reduction techniques into the Outer-Approximation and Branch-and-Bound methods.

Optimization↗

Certification of ICI 1012 optical data storage tape

ICI has developed a unique and novel method of certifying a Terabyte optical tape. The tape quality is guaranteed as a statistical upper limit on the probability of uncorrectable errors. This is called the Corrected Byte Error Rate or CBER. We developed this probabilistic method because of two reasons why error rate cannot be measured directly. Firstly, written data is indelible, so one cannot employ write/read tests such as used for magnetic tape. Secondly, the anticipated error rates need impractically large samples to measure accurately. For example, a rate of 1E-12 implies only one byte in error per tape. The archivability of ICI 1012 Data Storage Tape in general is well characterized and understood. Nevertheless, customers expect performance guarantees to be supported by test results on individual tapes. In particular, they need assurance that data is retrievable after decades in archive. This paper describes the mathematical basis, measurement apparatus and applicability of the certification method.

Howell, J. M.↗

Resizing structures for minimum weight

Approximation concepts and dual-method algorithms are combined in method of minimum-weight design for structures. Approximation Concepts Code for Efficient Structural Synthesis (ACCESS3) program is powerful research tool in which mathematical programming and optimality criteria are coalesced in efficient structural weight-minimization method.

Fleury, C.↗

Structural optimization with dynamic behavior constraints

The minimum weight optimum design of damped linearly elastic structural systems subjected to periodic loading with behavior constraints on maximum deflections and side constraints on design variables is addressed. Attention is focused on the two major impediments to an optimal solution: (1) the time parametric nature of the behavior constraints; and (2) the severe nonconvexity of the design space. A solution method based on upper bound approximations for the behavior constraints and an innovative mathematical programming scheme for seeking the optimal frequency subspace is set forth. Numerical results for several test problems illustrate the effectiveness of the method reported.

Mills-Curran, W. C.↗

Finite elements: Theory and application

Recent advances in FEM techniques and applications are discussed in reviews and reports presented at the ICASE/LaRC workshop held in Hampton, VA in July 1986. Topics addressed include FEM approaches for partial differential equations, mixed FEMs, singular FEMs, FEMs for hyperbolic systems, iterative methods for elliptic finite-element equations on general meshes, mathematical aspects of FEMS for incompressible viscous flows, and gradient weighted moving finite elements in two dimensions. Consideration is given to adaptive flux-corrected FEM transport techniques for CFD, mixed and singular finite elements and the field BEM, p and h-p versions of the FEM, transient analysis methods in computational dynamics, and FEMs for integrated flow/thermal/structural analysis.

Dwoyer, D. L.↗

Theorem Proving In Higher Order Logics

The TPHOLs International Conference serves as a venue for the presentation of work in theorem proving in higher-order logics and related areas in deduction, formal specification, software and hardware verification, and other applications. Fourteen papers were submitted to Track B (Work in Progress), which are included in this volume. Authors of Track B papers gave short introductory talks that were followed by an open poster session. The FCM 2002 Workshop aimed to bring together researchers working on the formalisation of continuous mathematics in theorem proving systems with those needing such libraries for their applications. Many of the major higher order theorem proving systems now have a formalisation of the real numbers and various levels of real analysis support. This work is of interest in a number of application areas, such as formal methods development for hardware and software application and computer supported mathematics. The FCM 2002 consisted of three papers, presented by their authors at the workshop venue, and one invited talk.

Carreno, Victor A.↗

Structural Optimization Using the Newton Modified Barrier Method

The Newton Modified Barrier Method (NMBM) is applied to structural optimization problems with large a number of design variables and constraints. This nonlinear mathematical programming algorithm was based on the Modified Barrier Function (MBF) theory and the Newton method for unconstrained optimization. The distinctive feature of the NMBM method is the rate of convergence that is due to the fact that the design remains in the Newton area after each Lagrange multiplier update. This convergence characteristic is illustrated by application to structural problems with a varying number of design variables and constraints. The results are compared with those obtained by optimality criteria (OC) methods and by the ASTROS program.

Khot, N. S.↗

Method of performing computational aeroelastic analyses

Computational aeroelastic analyses typically use a mathematical model for the structural modes of a flexible structure and a nonlinear aerodynamic model that can generate a plurality of unsteady aerodynamic responses based on the structural modes for conditions defining an aerodynamic condition of the flexible structure. In the present invention, a linear state-space model is generated using a single execution of the nonlinear aerodynamic model for all of the structural modes where a family of orthogonal functions is used as the inputs. Then, static and dynamic aeroelastic solutions are generated using computational interaction between the mathematical model and the linear state-space model for a plurality of periodic points in time.

Silva, Walter A.↗

NASA'S controls-structures interaction program

A NASA program is about to start which has the objective to advance Controls-Structures Interaction (CSI) technology to a point where it can be used in spacecraft design for future missions. Because of the close interrelationships between the structure, the control hardware, and the analysis/design, a highly interdisciplinary activity is defined in which structures, dynamics, controls, computer and electronics engineers work together on a daily basis and are co-located to a large extent. Methods will be developed which allow the controls and structures analysis and design functions to use the same mathematical models. Hardware tests and applications are emphasized and will require development of concepts and test methods to carry out. Because of a variety of mission application problem classes, several time-phased, focus ground test articles are planned. They will be located at the Langley Researdh Center (LaRC), the Marshall Space Flight Center (MSFC) and at the Jet Propulsion Laboratory (JPL). It is anticipated that the ground tests will be subject to gravity and other environmental effects to the extent that orbital flights tests will be needed for verification of some technology items. The need for orbital flight experiments will be quantified based on ground test results and mission needs. Candidate on-orbit experiments will be defined and preliminary design/definition and cost studies will be carried out for one or more high-priority experiments.

Hanks, Brantley R.↗

Technology Development, Implementation and Assessment: K-16 Pre-Service, In-Service and Distance Learning Initiatives

The technologies associated with distance learning are evolving rapidly, giving to educators a potential tool for enhancing the educational experiences of large numbers of students simultaneously. This enhancement, in order to be effective, must take into account the various agendas of teachers, administrators, state systems, and of course students. It must also make use of the latest research on effective pedagogy. This combination, effective pedagogy and robust information technology, is a powerful vehicle for communicating, to a large audience of school children the excitement of mathematics and science--an excitement that for the most part is now well-hidden. This project,"Technology Development, Implementation and Assessment," proposed to bring to bear on the education of learners in grades 3 - 8 in science and mathematics both advances in information technology and in effective pedagogy. Specifically, the project developed components NASA CONNECT video series--problem-based learning modules that focus on the scientific method and that incorporate problem-based learning scenarios tied to national mathematics and science standards. These videos serve two purposes; they engage students in the excitement of hands-on learning and they model for the teachers of these students the problem-based learning practices that are proving to be excellent ways to teach science and mathematics to school students. Another component of NASA CONNECT is the accompanying web-site.

Williams, William B., Jr.↗

A new asymptotic method for jump phenomena

Physical phenomena involving rapid and sudden transitions, such as snap buckling of elastic shells, explosions, and earthquakes, are characterized mathematically as a small disturbance causing a large-amplitude response. Because of this, standard asymptotic and perturbation methods are ill-suited to these problems. In the present paper, a new method of analyzing jump phenomena is proposed. The principal feature of the method is the representation of the response in terms of rational functions. For illustration, the method is applied to the snap buckling of an elastic arch and to a simple combustion problem.

Reiss, E. L.↗

Modeling Electromagnetic Scattering From Complex Inhomogeneous Objects

This software innovation is designed to develop a mathematical formulation to estimate the electromagnetic scattering characteristics of complex, inhomogeneous objects using the finite-element-method (FEM) and method-of-moments (MoM) concepts, as well as to develop a FORTRAN code called FEMOM3DS (Finite Element Method and Method of Moments for 3-Dimensional Scattering), which will implement the steps that are described in the mathematical formulation. Very complex objects can be easily modeled, and the operator of the code is not required to know the details of electromagnetic theory to study electromagnetic scattering.

Deshpande, Manohar↗

Noncoherent DTTLs for Symbol Synchronization

Noncoherent data-transition tracking loops (DTTLs) have been proposed for use as symbol synchronizers in digital communication receivers. [Communication- receiver subsystems that can perform their assigned functions in the absence of synchronization with the phases of their carrier signals ( carrier synchronization ) are denoted by the term noncoherent, while receiver subsystems that cannot function without carrier synchronization are said to be coherent. ] The proposal applies, more specifically, to receivers of binary phase-shift-keying (BPSK) signals generated by directly phase-modulating binary non-return-to-zero (NRZ) data streams onto carrier signals having known frequencies but unknown phases. The proposed noncoherent DTTLs would be modified versions of traditional DTTLs, which are coherent. The symbol-synchronization problem is essentially the problem of recovering symbol timing from a received signal. In the traditional, coherent approach to symbol synchronization, it is necessary to establish carrier synchronization in order to recover symbol timing. A traditional DTTL effects an iterative process in which it first generates an estimate of the carrier phase in the absence of symbol-synchronization information, then uses the carrier-phase estimate to obtain an estimate of the symbol-synchronization information, then feeds the symbol-synchronization estimate back to the carrier-phase-estimation subprocess. In a noncoherent symbol-synchronization process, there is no need for carrier synchronization and, hence, no need for iteration between carrier-synchronization and symbol- synchronization subprocesses. The proposed noncoherent symbolsynchronization process is justified theoretically by a mathematical derivation that starts from a maximum a posteriori (MAP) method of estimation of symbol timing utilized in traditional, coherent DTTLs. In that MAP method, one chooses the value of a variable of interest (in this case, the offset in the estimated symbol timing) that causes a likelihood function of symbol estimates over some number of symbol periods to assume a maximum value. In terms that are necessarily oversimplified to fit within the space available for this article, it can be said that the mathematical derivation involves a modified interpretation of the likelihood function that lends itself to noncoherent DTTLs. The proposal encompasses both linear and nonlinear noncoherent DTTLs. The performances of both have been computationally simulated; for comparison, the performances of linear and nonlinear coherent DTTLs have also been computationally simulated. The results of these simulations show that, among other things, the expected mean-square timing errors of coherent and noncoherent DTTLs are relatively insensitive to window width. The results also show that at high signal-to-noise ratios (SNRs), the performances of the noncoherent DTTLs approach those of their coherent counterparts at, while at low SNRs, the noncoherent DTTLs incur penalties of the order of 1.5 to 2 dB.

Simon, Marvin↗

TOA Lightning Location Retrieval on Spherical and Oblate Spheroidal Earth Geometries

A simple linear algebraic solution is introduced for retrieving the location and time-of-occurrence of lightning ground strikes on a spherical Earth from a network of four or more time-of-arrival (TOA) sensors. Since the solution accounts for Earth curvature, it represents an extension to earlier planar model results described by Koshak et al. A test of the retrieval method is provided using computer-simulated data sets. The method is easy to comprehend and completely avoids reference to the mathematics of spherical hyperbolas such as discussed by Lewis. A quasi-analytic extension to the spherical Earth solution is provided for an oblate spheroidal Earth geometry, and the importance/relevance of oblate effects are discussed. Future application of these methods in support of the North American National Lightning Detection Network (NALDN) described by Cummins et al. is desirable, but additional theoretical investigations are required to incorporate magnetic bearing information into the present solution process.

Koshak, W. J.↗

Prediction of Fatigue Crack Growth Using Regularized Numerical Models

Though it is known in the engineering community that successful analyses rest upon the proper balance of (1) theoretical analysis of mathematical models, (2) physical experimentation and (3) computational simulation, this balance is currently handled in sometimes unwieldy and inefficient manner. It is proposed to investigate and develop rigorous and computationally efficient method to effectively combine all available information, from both experimental measurements and mathematical models, in the emulation of physical systems. This will be specifically applied to fatigue crack growth in metallic structures of interest to NASA.

Meade, Andrew J.↗

A New Aerodynamic Data Dispersion Method for Launch Vehicle Design

A novel method for implementing aerodynamic data dispersion analysis is herein introduced. A general mathematical approach combined with physical modeling tailored to the aerodynamic quantity of interest enables the generation of more realistically relevant dispersed data and, in turn, more reasonable flight simulation results. The method simultaneously allows for the aerodynamic quantities and their derivatives to be dispersed given a set of non-arbitrary constraints, which stresses the controls model in more ways than with the traditional bias up or down of the nominal data within the uncertainty bounds. The adoption and implementation of this new method within the NASA Ares I Crew Launch Vehicle Project has resulted in significant increases in predicted roll control authority, and lowered the induced risks for flight test operations. One direct impact on launch vehicles is a reduced size for auxiliary control systems, and the possibility of an increased payload. This technique has the potential of being applied to problems in multiple areas where nominal data together with uncertainties are used to produce simulations using Monte Carlo type random sampling methods. It is recommended that a tailored physics-based dispersion model be delivered with any aerodynamic product that includes nominal data and uncertainties, in order to make flight simulations more realistic and allow for leaner spacecraft designs.

Pinier, Jeremy T.↗