Engineering Papers⌕ Search

SEARCH · Engineering Papers

Results for “formal methods”

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 649 records · Page 36
All sourcesNASA NTRSDOE OSTI
DOE OSTI2014

Calculation of absorption spectra involving multiple excited states: Approximate methods based on the mixed quantum classical Liouville equation

We investigate the calculation of absorption spectra based on the mixed quantum classical Liouville equation (MQCL) methods. It has been shown previously that, for a single excited state, the averaged classical dynamics approach to calculate the linear and nonlinear spectroscopy can be derived using the MQCL formalism. This work focuses on problems involving multiple coupled excited state surfaces, such as in molecular aggregates and in the cases of coupled electronic states. A new equation of motion to calculate the dipole-dipole correlation functions within the MQCL formalism is first presented. Two approximate methods are then proposed to solve the resulted equations of motion. The first approximation results in a mean field approach, where the nuclear dynamics is governed by averaged forces depending on the instantaneous electronic states. A modification to the mean field approach based on first order moment expansion is also proposed. Numerical examples including calculation of the absorption spectra of Frenkel exciton models of molecular aggregates, and the pyrazine molecule are presented.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2014

Predicting for thermodynamic instabilities in water/oil/surfactant microemulsions: A mesoscopic modelling approach

The thermodynamics and structural properties of flexible and rigid nonionic water/oil/surfactant microemulsions have been investigated using a two level-cut Gaussian random field method based on the Helfrich formalism. Ternary stability diagrams and scattering spectra have been calculated for different surfactant rigidities and spontaneous curvatures. A more important contribution of the Gaussian elastic constants compared to the bending one is observed on the ternary stability diagrams. Furthermore, influence of the spontaneous curvature of the surfactant points out a displacement of the instability domains which corresponds to the difference between the spontaneous and effective curvatures. We enlighten that a continuous transition from a connected water in oil droplets to a frustrated locally lamellar (oil in water in oil droplets) microstructure is found to occur when increasing the temperature for an oil-rich microemulsion. This continuous transition translated in a shift in the scattering functions, points out that the phase inversion phenomenon occurs by a coalescence of the water droplets.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2014

The multifacet graphically contracted function method. II. A general procedure for the parameterization of orthogonal matrices and its application to arc factors

Practical algorithms are presented for the parameterization of orthogonal matrices Q ∈ R {sup m×n} in terms of the minimal number of essential parameters (φ). Both square n = m and rectangular n < m situations are examined. Two separate kinds of parameterizations are considered, one in which the individual columns of Q are distinct, and the other in which only Span(Q) is significant. The latter is relevant to chemical applications such as the representation of the arc factors in the multifacet graphically contracted function method and the representation of orbital coefficients in SCF and DFT methods. The parameterizations are represented formally using products of elementary Householder reflector matrices. Standard mathematical libraries, such as LAPACK, may be used to perform the basic low-level factorization, reduction, and other algebraic operations. Some care must be taken with the choice of phase factors in order to ensure stability and continuity. The transformation of gradient arrays between the Q and (φ) parameterizations is also considered. Operation counts for all factorizations and transformations are determined. Numerical results are presented which demonstrate the robustness, stability, and accuracy of these algorithms.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2014

Distinguishing cause from correlation in tokamak experiments to trigger edge-localised plasma instabilities

The generic question is considered: How can we determine the probability of an otherwise quasi-random event, having been triggered by an external influence? A specific problem is the quantification of the success of techniques to trigger, and hence control, edge-localised plasma instabilities (ELMs) in magnetically confined fusion (MCF) experiments. The development of such techniques is essential to ensure tolerable heat loads on components in large MCF fusion devices, and is necessary for their development into economically successful power plants. Bayesian probability theory is used to rigorously formulate the problem and to provide a formal solution. Accurate but pragmatic methods are developed to estimate triggering probabilities, and are illustrated with experimental data. These allow results from experiments to be quantitatively assessed, and rigorously quantified conclusions to be formed. Example applications include assessing whether triggering of ELMs is a statistical or deterministic process, and the establishment of thresholds to ensure that ELMs are reliably triggered.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2015

Confinement effects of magnetic field on two-dimensional hydrogen atom in plasmas

In this study, for the first time, the Schrödinger equation with more general exponential cosine screened Coulomb (MGECSC) potential is solved numerically in the presence and in the absence of an external magnetic field within two-dimensional formalism using the asymptotic iteration method. The MGECSC potential includes four different potential forms when considering different sets of the parameters in the potential. The plasma screening effects in the weak and strong magnetic field regimes as well as the confinement effects of magnetic field on the two-dimensional hydrogen atom in Debye and quantum plasmas are investigated by solving the corresponding equations. It is found that applying a uniform magnetic field on the hydrogen atom embedded in a plasma leads to change in the profile of the total interaction potential. Thus, confinement effects of magnetic field on hydrogen atom embedded in Debye and quantum plasmas modeled by a MGECSC potential lead to shift bound state energies. This effect would be important to isolate the plasma from the external environment in the experimental applications of plasma physics.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2015

Full-zone spectral envelope function formalism for the optimization of line and point tunnel field-effect transistors

Efficient quantum mechanical simulation of tunnel field-effect transistors (TFETs) is indispensable to allow for an optimal configuration identification. We therefore present a full-zone 15-band quantum mechanical solver based on the envelope function formalism and employing a spectral method to reduce computational complexity and handle spurious solutions. We demonstrate the versatility of the solver by simulating a 40 nm wide In{sub 0.53}Ga{sub 0.47}As lineTFET and comparing it to p-n-i-n configurations with various pocket and body thicknesses. We find that the lineTFET performance is not degraded compared to semi-classical simulations. Furthermore, we show that a suitably optimized p-n-i-n TFET can obtain similar performance to the lineTFET.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2025

Quantum algorithm for polaritonic chemistry based on an exact ansatz

Abstract Cavity-modified chemistry uses strong light-matter interactions to modify the electronic properties of molecules in order to enable new physical phenomena such as novel reaction pathways. As cavity chemistry often involves critical regions where configurations become nearly degenerate, the ability to treat multireference problems is crucial to understanding polaritonic systems. In this Letter, we show through the use of a unitary ansatz derived from the anti-Hermitian contracted Schrödinger equation that cavity-modified systems with strong correlation, such as the deformation of rectangular H 4 coupled to a cavity mode, can be solved efficiently and accurately on a quantum device. In contrast, while our quantum algorithm can be made formally exact, classical-computing methods as well as other quantum-computing algorithms often yield answers that are both quantitatively and qualitatively incorrect. Additionally, we demonstrate the current feasibility of the algorithm on near intermediate-scale quantum hardware by computing the dissociation curve of H 2 strongly coupled to a bosonic bath.

Warren, Samuel (ORCID:0000000157134454)↗
DOE OSTI2018

Rare behavior of growth processes via umbrella sampling of trajectories

We compute probability distributions of trajectory observables for reversible and irreversible growth processes. These results reveal a correspondence between reversible and irreversible processes, at particular points in parameter space, in terms of their typical and atypical trajectories. Thus key features of growth processes can be insensitive to the precise form of the rate constants used to generate them, recalling the insensitivity to microscopic details of certain equilibrium behavior. We obtained these results using a sampling method, inspired by the "s-ensemble" large-deviation formalism, that amounts to umbrella sampling in trajectory space. The method is a simple variant of existing approaches, and applies to ensembles of trajectories controlled by the total number of events. It can be used to determine large-deviation rate functions for trajectory observables in or out of equilibrium.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2021

Effect of interfacial structures on phonon transport across atomically precise Si/Al heterojunctions

Phonons are important carriers of energy and information in many cryogenic devices used for quantum information science and in fundamental physics experiments such as dark matter detectors. In these systems phonon behavior can be dominated by interfaces, hence there is increasing demand for a more detailed understanding of interfacial phonon transport in relevant material systems. Previous studies have focused on understanding thermal transport over the entire phonon spectrum at and above room temperature. At ultra-low temperatures, however, knowledge is missing regarding athermal phonon behavior due to the challenge in modeling the extreme conditions in micro-scale, heterogeneous cryogenic systems, as well as extracting single-phonon information from a large ensemble. In this work, we delineate interfacial phonon transport using a combination of classical molecular dynamics (MD) and phonon wave packet simulations, to illustrate the consistency and differences between the ensemble- and single-phonon dynamics. We consider three single-crystal Si surface reconstructions --- (1×1), (v3×v3) and (7×7) --- and model both experimentally observed Si(1×1)/Al interfaces and hypothesized Si(v3×v3)/Al and Si(7×7)/Al interfaces. The overall interfacial thermal conductance calculated from non-equilibrium MD shows that for the Si(1×1)/Al system, the presence of Al twin grain boundaries can hinder phonon transport and reduce thermal conductance by 2--12% relative to single-crystal Al; whereas the Si (v3×v3) and (7×7) reconstructions can enhance it by 6--19%. Normal mode decomposition reveals that both the increase and decrease in conductance are related to inelastic phonon scattering. Single-phonon wave packet simulations show results consistent with NEMD, while further suggesting that phonon polarization conversion is significant even when elastic transmission dominates, and that the interfacial structures have anisotropic impacts on atomic vibrations along different lattice directions. Our findings suggest alternative perspectives in achieving selective phonon transport through controlling interfacial structures of materials with atomically-precise fabrication techniques, and that the phonon wave packet formalism is a potentially powerful method for developing a detailed understanding of non-equilibrium phenomena in the low-temperature limit.

Lu, Zexi↗
DOE OSTI2022

Light-front wavefunctions of mesons by design

Abstract We develop a mechanism to build the light-front wavefunctions (LFWFs) of meson bound states on a small-sized basis function representation. Unlike in a standard Hamiltonian formalism, the Hamiltonian in this method is implicit, and the information of the system is carried directly by the functional form and adjustable parameters of the LFWFs. In this work, we model the LFWFs for four charmonium states, $$\eta _c$$ η c , $$J/\psi $$ J / ψ , $$\psi '$$ ψ ′ , and $$\psi (3770)$$ ψ ( 3770 ) as superpositions of orthonormal basis functions. We choose the basis functions as eigenfunctions of an effective Hamiltonian, which has a longitudinal confining potential in addition to the transverse confining potential from light-front holographic QCD. We determine the basis function parameters and superposition coefficients by employing both guidance from the nonrelativistic description of the meson states and the experimental measurements of the meson decay widths. With the obtained wavefunctions, we study the features of those meson states, including charge radii and parton distribution functions. We use the $$J/\psi $$ J / ψ LFWF to calculate the meson production in diffractive deep inelastic scattering and ultra-peripheral heavy-ion collisions, and the $$\eta _c$$ η c LFWF to calculate its diphoton transition form factor. Both results show good agreement with experiments. The obtained LFWFs have simple-functional forms and can be readily used to predict additional experimental observables.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2020

Connecting quasinormal modes and heat kernels in 1-loop determinants

We connect two different approaches for calculating functional determinants on quotients of hyperbolic spacetime: the heat kernel method and the quasinormal mode method. For the example of a rotating BTZ background, we show how the image sum in the heat kernel method builds up the logarithms in the quasinormal mode method, while the thermal sum in the quasinormal mode method builds up the integrand of the heat kernel. More formally, we demonstrate how the heat kernel and quasinormal mode methods are linked via the Selberg zeta function. We show that a 1-loop partition function computed using the heat kernel method may be cast as a Selberg zeta function whose zeros encode quasinormal modes. We discuss how our work may be used to predict quasinormal modes on more complicated spacetimes.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
NASA NTRS1978

Random motion analysis of flexible satellite structures

A singular perturbation formulation is used to study the responses of a flexible satellite when random measurement errors can occur. The random variables, at different instants of time, are assumed to be uncorrelated. Procedures for obtaining maxima and minima are described, and a variation of the linear method is developed for the formal solution of the two-point boundary-value problems represented by the variational equations. Random and deterministic solutions for the structural position coordinates are studied, and an analytic algorithm for treating the force equation of motion is developed. Since the random system indicated by the variational equation will always be asymptotically unstable, any analysis of stability must be based on the deterministic system.

Huang, T. C.↗
NASA NTRS1981

Langley's Space Shuttle Technology: A bibliography

This bibliography documents most of the major publications, research reports, journal articles, presentations, and contractor reports, which have been published since the inception of the Space Shuttle Technology Task Group at the NASA Langley Reseach Center on July 11, 1969. This research work was performed in house by the Center staff or under contract, monitored by the Center staff. The report is arranged according to method of publication: (1) NASA Formal Reports; (2) Contractor Reports; and (3) Articles and Conferences. Disciplines covered are in the areas of aerothermodynamics, structures, dynamics and aeroelasticity, environmental, and materials. The publications are listed without abstracts for quick reference and planning.

Champine, G. R.↗
NASA NTRS1990

An analysis of scatter decomposition

A formal analysis of a mapping method known as scatter decomposition (SD) is presented. SD divides an irregular domain into many equal-size pieces and distributes them modularly among processors. It is shown that, if a correlation in workload is a convex function of distance, then scattering a more finely decomposed domain yields a lower average processor workload variance; if the workload process is stationary Gaussian and the correlation function decreases linearly in distance to zero and then remains zero, scattering a more finely decomposed domain yields a lower expected maximum processor workload. Finally, if the correlation function decreases linearly across the entire domain, then (among all mappings that assign an equal number of domain pieces to each processor) SD minimizes the average processor workload variance. The dependence of these results on the assumption of decreasing correlation is illustrated with cases where a coarser granularity actually achieves better load balance.

Nicol, David M.↗
NASA NTRS1994

Incorporating interfacial phenomena in solidification models

A general methodology is available for the incorporation of microscopic interfacial phenomena in macroscopic solidification models that include diffusion and convection. The method is derived from a formal averaging procedure and a multiphase approach, and relies on the presence of interfacial integrals in the macroscopic transport equations. In a wider engineering context, these techniques are not new, but their application in the analysis and modeling of solidification processes has largely been overlooked. This article describes the techniques and demonstrates their utility in two examples in which microscopic interfacial phenomena are of great importance.

Beckermann, Christoph↗
NASA NTRS1994

Abstraction Planning in Real Time

When a planning agent works in a complex, real-world domain, it is unable to plan for and store all possible contingencies and problem situations ahead of time. This thesis presents a method for planning a run time that incrementally builds up plans at multiple levels of abstraction. The plans are continually updated by information from the world, allowing the planner to adjust its plan to a changing world during the planning process. All the information is represented over intervals of time, allowing the planner to reason about durations, deadlines, and delays within its plan. In addition to the method, the thesis presents a formal model of the planning process and uses the model to investigate planning strategies.

COMPUTER PROGRAMMING↗
NASA NTRS2004

A Generic Software Safety Document Generator

Formal certification is based on the idea that a mathematical proof of some property of a piece of software can be regarded as a certificate of correctness which, in principle, can be subjected to external scrutiny. In practice, however, proofs themselves are unlikely to be of much interest to engineers. Nevertheless, it is possible to use the information obtained from a mathematical analysis of software to produce a detailed textual justification of correctness. In this paper, we describe an approach to generating textual explanations from automatically generated proofs of program safety, where the proofs are of compliance with an explicit safety policy that can be varied. Key to this is tracing proof obligations back to the program, and we describe a tool which implements this to certify code auto-generated by AutoBayes and AutoFilter, program synthesis systems under development at the NASA Ames Research Center. Our approach is a step towards combining formal certification with traditional certification methods.

Denney, Ewen↗
NASA NTRS1998

Some Formal Aspects of Human-Machine Interaction

While automated control systems such as autopilots and medical devices are introduced at a rapid pace, it is widely recognized that user interaction with these machines is problematic (Abbott, Slotte, & Stimson, 1996). One factor commonly cited in the literature is the discrepancy between the machine's behavior and the user's expectations. Design guidelines to reduce this discrepancy focus on two elements: (1) improvement of the "feedback" about what the automation is actually doing, and (2) improvement of the user's "mental model" of the automation (Norman, 1990; Sarter and Woods, 1995). This presentation describes a methodology for investigating these two elements via a formal (Le., mathematical) approach. The method involves two representations: (1) a finite state model of the machine's behavior (2) a finite state model of the user's knowledge and expectations about the machine's behavior. In the analysis phase we compare these two models and identify discrepancies. Such discrepancies can be compensated by augmenting the display and/or the user's model. A taxonomy of these discrepancies will be discussed using examples from automated Eight control systems of modern "glass cockpit" jetliners.

Degani, Asaf↗