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 1,675 records · Page 93
All sourcesNASA NTRSDOE OSTI
DOE OSTI2013

Full dimensional potential energy surface for the ground state of H{sub 4}{sup +} system based on triatomic-in-molecules formalism

In this work, we present a global potential energy surface for the ground electronic state of the H{sub 4}{sup +} based on ab initio calculations. The final fit is based on triatomics-in-molecules (TRIM) approximation and it includes extra four-body terms for the better description of some discrepancies found on the TRIM model. The TRIM method itself allows a very accurate description of the asymptotic regions. The global fit uses more than 19 000 multireference configuration interaction ab initio points. The global potential energy surface has an overall root mean square error of 0.013 eV for energies up to 2 eV above the global minimum. This work presents an analysis of the stationary points, reactant and product channels, and crossing between the two lowest TRIM adiabatic states. It is as well included a brief description of the two first excited states of the TRIM matrix, concluding that TRIM method is a very good approximation not only for the ground state but also for at least two of the excited states of H{sub 4}{sup +} system.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2015

Application of vibrational correlation formalism to internal conversion rate: Case study of Cu{sub n} (n = 3, 6, and 9) and H{sub 2}/Cu{sub 3}

This work reports non-radiative internal conversion (IC) rate constants obtained for Cu{sub n} with n = 3, 6, and 9 and H{sub 2} on Cu{sub 3}. The Time-Dependent Density Functional Theory (TDDFT) method was employed with three different functionals in order to investigate the electronic structures and the absorption spectra. The performance of the generalized gradient approximation of Perdew, Burke and Ernzerhof (PBE) and the hybrid B3LYP and PBE0 exchange correlation functionals in combination with the SVP and the def2-TZVP basis sets was examined. TDDFT results were used as input data to compute internal conversion rate constants. For this purpose, we have developed a program package. A description of the theoretical background used in our numerical implementation and the program input file is presented. In view of future applications of this program package in photoinduced catalysis, we present the analysis of the IC rate processes for the photodissociation of H{sub 2} on Cu{sub 3}. These results showed the applicability of the method and the computational program to identify the vibrational modes in transition metal clusters giving rise to the largest IC rate constant due to their interactions with the excited electronic states occurring in the hot-electron induced dissociation phenomena.

74 ATOMIC AND MOLECULAR PHYSICS↗
DOE OSTI2016

SU-F-J-195: On the Performance of Four Dual Energy CT Formalisms for Extracting Proton Stopping Powers

Purpose: Dual energy CT can predict stopping power ratios (SPR) for ion therapy treatment planning. Several approaches have been proposed recently, however accuracy and practicability in a clinical workflow are unaddressed. The aim of this work is to provide a fair comparison of available approaches in a human-like phantom to find the optimal method for tissue characterization in a clinical situation. Methods: The SPR determination accuracy is investigated using simulated DECT images. A virtual human-like phantom is created containing 14 different standard human tissues. SECT (120 kV) and DECT images (100 kV and 140 kV Sn) are simulated using the software ImaSim. The single energy CT (SECT) stoichiometric calibration method and four recently published calibration-based DECT methods are implemented and used to predict the SPRs from simulated images. The difference between SPR predictions and theoretical SPR are compared pixelwize. Mean, standard deviation and skewness of the SPR difference distributions are used as measures for bias, dispersion and symmetry. Results: The average SPR differences and standard deviations are (0.22 ± 1.27)% for SECT, and A) (−0.26 ± 1.30)%, B) (0.08 ± 1.12)%, C) (0.06 ± 1.15)% and D) (−0.05 ± 1.05)% for the four DECT methods. While SPR prediction using SECT is showing a systematic error on SPR, the DECT methods B, C and D are unbiased. The skewness of the SECT distribution is 0.57%, and A) −0.19%, B) −0.56%, C) −0.29% and D) −0.07% for DECT methods respectively. Conclusion: The here presented DECT methods B, C and D outperform the commonly used SECT stoichiometric calibration. These methods predict SPR accurately without a bias and within ± 1.2% (68th percentile). This indicates that DECT potentially improves accuracy of range predictions in proton therapy. A validation of these findings using clinical CT images of real tissues is necessary.

60 APPLIED LIFE SCIENCES↗
DOE OSTI2014

Investigation of surface termination by directional elastic peak electron spectroscopy: Experiment and theory

Experimental and theoretical details concerning the directional elastic peak electron spectroscopy are presented. The application of this experimental method to the identification of a crystalline structure of surface layers is shown for Cu(111) and Ru(0001), which enables the analysis of different surface terminations associated with different sequences of atoms along the surface normal. Theoretical data are obtained by applying the multiple scattering theory and different sources of phase shifts. The quantitative analysis performed by an R-factor reveals almost the same populations of A and B terminated (0001) terraces and proves explicitly the presence of steps of atomic height on the clean Ru(0001) surface. This is not the case for the Cu(111) surface, where the terrace termination does not affect the distribution of atomic directions within the first few atomic layers. The averaging of theoretical data versus scattering volume defined by the sphere radius R{sub max} around the emitter site is discussed in view of the computation time optimization. - Highlights: • We examined the structure and surface termination of fcc and hcp monocrystals. • Crystalline structure within the first few atomic layers was determined by DEPES. • Multiple scattering formalism was used to obtain theoretical results. • Populations of terraces with different terminations were determined. • Scattering parameters are discussed in the context of computation time optimization.

36 MATERIALS SCIENCE↗
DOE OSTI2019

Nonlinear dynamics from linear quantum evolutions

Linear dynamics restricted to invariant submanifolds generally gives rise to nonlinear dynamics. Submanifolds in the quantum framework may emerge for several reasons: one could be interested in specific properties possessed by a given family of states, either as a consequence of experimental constraints or inside an approximation scheme. In this work we investigate such issues in connection with a one parameter group ϕ{sub t} of transformations on a Hilbert space, H, defining the unitary evolutions of a chosen quantum system. Two procedures will be presented: the first one consists in the restriction of the vector field associated with the Schrödinger equation to a submanifold invariant under the flow ϕ{sub t}. The second one makes use of the Lagrangian formalism and can be extended also to non-invariant submanifolds, even if in such a case the resulting dynamics is only an approximation of the flow ϕ{sub t}. Such a result, therefore, should be conceived as a generalization of the variational method already employed for stationary problems.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2015

What can be learned from optical two-color diffusion and thermodiffusion experiments on ternary fluid mixtures?

A number of optical techniques have been developed during the recent years for the investigation of diffusion and thermodiffusion in ternary fluid mixtures, both on ground and on-board the International Space Station. All these methods are based on the simultaneous measurement of refractive index changes at two different wavelengths. Here, we discuss and compare different techniques with the emphasis on optical beam deflection (OBD), optical digital interferometry, and thermal diffusion forced Rayleigh scattering (TDFRS). We suggest to formally split the data evaluation into a phenomenological parameterization of the measured transients and a subsequent transformation from the refractive index into the concentration space. In all experiments, the transients measured at two different detection wavelengths can be described by four amplitudes and two eigenvalues of the diffusion coefficient matrix. It turns out that these six parameters are subjected to large errors and cannot be determined reliably. Five good quantities, which can be determined with a high accuracy, are the stationary amplitudes, the initial slopes as defined in TDFRS experiments and by application of a heuristic criterion for similar curves, a certain mean diffusion coefficient. These amplitudes and slopes are directly linked to the Soret and thermodiffusion coefficients after transformation with the inverse contrast factor matrix, which is frequently ill-conditioned. Since only five out of six free parameters are reliably determined, including the single mean diffusion coefficient, the determination of the four entries of the diffusion matrix is not possible. We apply our results to new OBD measurements of the symmetric (mass fractions 0.33/0.33/0.33) ternary benchmark mixture n-dodecane/isobutylbenzene/1,2,3,4-tetrahydronaphthalene and existing literature data for the same system.

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

Unstable states in quantum theory

Various approaches to the problem of describing unstable particles are reviewed. Fundamental problems that arise in quantum field description of these particles and the ways of their solution are considered. Among them, there is an approach related to the notion of the smeared (continuous) mass, which originates from the finite lifetime of unstable particles. The quantum field model of unstable particles with smeared mass, which is built upon two basic axiomatic elements, is considered in detail. The basic processes with unstable particles (decay and scattering) are considered within the framework of the model and the formalism for describing physical characteristics of those processes is developed. The model is successfully applied to describing the processes of pair and triple boson production at the linear collider, top quark pair production, and certain hadronic decays. Based on this model, the factorization method is developed, which allows a description of complicated and multistep scattering and decay processes with unstable particles to be considerably simplified.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
NASA NTRS1991

Reducing the complexity of the software design process with object-oriented design

Designing software is a complex process. How object-oriented design (OOD), coupled with formalized documentation and tailored object diagraming techniques, can reduce the complexity of the software design process is described and illustrated. The described OOD methodology uses a hierarchical decomposition approach in which parent objects are decomposed into layers of lower level child objects. A method of tracking the assignment of requirements to design components is also included. Increases in the reusability, portability, and maintainability of the resulting products are also discussed. This method was built on a combination of existing technology, teaching experience, consulting experience, and feedback from design method users. The discussed concepts are applicable to hierarchal OOD processes in general. Emphasis is placed on improving the design process by documenting the details of the procedures involved and incorporating improvements into those procedures as they are developed.

Schuler, M. P.↗
NASA NTRS2018

The OpenSE Cookbook: A Practical, Recipe Based Collection of Patterns, Procedures, and Best Practices for Executable Systems Engineering for the Thirty Meter Telescope

The OpenSE Cookbook is an open-sourced collection of patterns, procedures, and best practices targeted for systems engineers who seek guidance on applying model-based and executable systems engineering (MBSE) using SysML. Its content has emerged from the system level modeling effort on the European Framework Program 6 (FP6) and the Thirty Meter Telescope (TMT). The TMT MBSE approach applied the Executable Systems Engineering Method (ESEM) and the open-source Engineering Environment (OpenMBEE) to specify, analyze, and verify requirements of TMT’s Alignment and Phasing System (APS) and the Narrow Field Infrared Adaptive Optics System (NFIRAOS). In these applications, implicit dependencies are made explicit in a formal model through the use of ESEM, OpenMBEE, and SysML modeling constructs. The value proposition for applying this MBSE approach was to establish precise requirements and fine-grained traceability to system designs, and to verify key requirements beginning early in development. The integration of ESEM and the OpenMBEE tooling infrastructure (providing linked-data and web-operability) is a significant added value for the MBSE approach. The APS is responsible for the overall pre-adaptive optics wavefront quality, using starlight to measure wavefront errors and align the TMT optics. In the formally integrated and executable SysML model, simulations are performed to analyze the impact of changed requirements and verify specified constraints for various operational scenarios. The APS team used several modeling patterns to capture information such as the requirements, the operational scenarios, involved subsystems and their interaction points, the estimated or required time durations, and the mass and power consumption. Adaptive optics systems are designed to sense real-time atmospheric turbulence and correct the telescope’s optical beam to remove its effect. The system model for the adaptive optics operational modes was developed to capture sequence behaviors and operational scenarios to run Monte-Carlo simulations for verifying acquisition time, observing efficiency, and operational behavior requirements. The model is particularly useful for investigating the effect of parallelization, identifying interface issues, and re-ordering sequence acquisition tasks. A former version of the Cookbook (which is now updated to MBSE challenges, goals, and lessons learned) included modeling guidelines and conventions for all system aspects, hierarchy levels, and views, which were developed during for the Active Phasing Experiment (APE), an opto-mechatronical system technology demonstrator for the Extremely Large Telescope (ELT). The Cookbook utilizes the above mentioned system models as real-world case-studies to demonstrate and document the applications of the recipes, providing also instructional examples and addressing the available tooling support. The Cookbook is accompanied by a number of SysML models and aodel libraries which facilitate model authoring and maintenance. The Cookbook covers the different aspects of Systems Engineering such as management of Requirements, Design (behavior and structure), Interfaces, Interdisciplinary Integration, Analysis, Trade Studies, and Technical Resources. This paper presents the background, motivation, architecture, and highlights some key content of the Cookbook. For example, interface management, error budget management, requirements verification, Monte Carlo driven analysis, and timing analysis of operational scenarios. The paper discusses how the capabilities of OpenMBEE contributed significantly to the adoption of executable systems engineering.

Brower, Eric↗
DOE OSTI2020

Certifying the Performance of Fixative Technologies under Open Air Demolition Activities for D and D - 20096

Department of Energy (DOE) facilities undergoing deactivation and decommissioning (D and D) activities struggle with safety concerns of residual radioactive contamination leftover after gross decontamination efforts have concluded. The positive effects of implementing fixative technologies for decommissioning and maintenance is known across the DOE complex. However, there is no standardized metric in place that quantifies the performance of these technologies such as incombustible fixative platforms that immobilize the contamination in a solid polymer material under normal operating conditions or when exposed to stressors. The primary focus of this research is to provide the empirical data necessary to properly characterize the effects of implementing fixative technologies on mitigating the release of contamination. In addition, this effort has been used to identify and establish uniform testing protocols to quantify operational parameters of fixating platforms and properly credit such systems under a variety of operational conditions and stressors that can arise during open air demolition efforts (e.g. impact, water, thermal, etc.). The established protocols will be provided to the ASTM International E10.03 Subcommittee on Radiological Protection for Decontamination and Decommissioning of Nuclear Facilities and Components for the potential of formal standardization. Attributes to be addressed during testing are material compromise from impact stress, thermal stress for incombustible fixative materials, and immobilization factors (how well an immobilizing platform is capable of retaining fixated material during thermal and impact stressors). In developing these test methods, a greater understanding of the material's behavior under anticipated and unanticipated events, such as decommissioning activities and contingency events as outlined in the Basis of Interim Operations (BIO), can be successfully characterized. There are several key components of the experimental methodology that is essential in empirically certifying fixative technologies. A surrogate contaminant with a unique signature has been utilized with the implementation of a uniform contamination process of test coupons that is quantifiable and replicable for direct fixative comparisons. A modular test chamber has also been used to apply the various stressors of interest. Collection of released contamination that includes airborne and resettled contaminant particles and analyzed using mass spectrometry. This research directly supports DOE complex-wide concerns in terms of final disposition of nuclear facilities and the considerations made during their time between ceasing facility operation and final disposition. The results of this effort aims to provide a standardized road map and logical decision flow to better facilitate fixative technologies into D and D activities required to achieve the desired facility end state. (authors)

12 MANAGEMENT OF RADIOACTIVE AND NON-RADIOACTIVE W↗
DOE OSTI2014

An asymptotic-preserving Lagrangian algorithm for the time-dependent anisotropic heat transport equation

We propose a Lagrangian numerical algorithm for a time-dependent, anisotropic temperature transport equation in magnetized plasmas in the large guide field regime. The approach is based on an analytical integral formal solution of the parallel (i.e., along the magnetic field) transport equation with sources, and it is able to accommodate both local and non-local parallel heat flux closures. The numerical implementation is based on an operator-split formulation, with two straightforward steps: a perpendicular transport step (including sources), and a Lagrangian (field-line integral) parallel transport step. Algorithmically, the first step is amenable to the use of modern iterative methods, while the second step has a fixed cost per degree of freedom (and is therefore scalable). Accuracy-wise, the approach is free from the numerical pollution introduced by the discrete parallel transport term when the perpendicular to parallel transport coefficient ratio X ⊥ /X ∥ becomes arbitrarily small, and is shown to capture the correct limiting solution when ε = X⊥L 2 ∥ /X1L 2 ⊥ → 0 (with L∥∙ L⊥ , the parallel and perpendicular diffusion length scales, respectively). Therefore, the approach is asymptotic-preserving. We demonstrate the capabilities of the scheme with several numerical experiments with varying magnetic field complexity in two dimensions, including the case of transport across a magnetic island.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2014

A new dipolar potential for numerical simulations of polar fluids on the 4D hypersphere

We present a new method for Monte Carlo or Molecular Dynamics numerical simulations of three-dimensional polar fluids. The simulation cell is defined to be the surface of the northern hemisphere of a four-dimensional (hyper)sphere. The point dipoles are constrained to remain tangent to the sphere and their interactions are derived from the basic laws of electrostatics in this geometry. The dipole-dipole potential has two singularities which correspond to the following boundary conditions: when a dipole leaves the northern hemisphere at some point of the equator, it reappears at the antipodal point bearing the same dipole moment. We derive all the formal expressions needed to obtain the thermodynamic and structural properties of a polar liquid at thermal equilibrium in actual numerical simulation. We notably establish the expression of the static dielectric constant of the fluid as well as the behavior of the pair correlation at large distances. We report and discuss the results of extensive numerical Monte Carlo simulations for two reference states of a fluid of dipolar hard spheres and compare these results with previous methods with a special emphasis on finite size effects.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
NASA NTRS2016

Surveillance in a Telemedicine Setting: Application of Epidemiologic Methods at NASA Johnson Space Center Adriana

Space medicine presents unique challenges and opportunities for epidemiologists, such as the use of telemedicine during spaceflight. Medical capabilities aboard the International Space Station (ISS) are limited due to severe restrictions on power, volume, and mass. Consequently, inflight health information is based heavily on crewmember (CM) self-report of signs and symptoms, rather than formal diagnoses. While CM's are in flight, the primary source of crew health information is verbal communication between physicians and crewmembers. In 2010 NASA implemented the Lifetime Surveillance of Astronaut Health, an occupational surveillance program for the U.S. Astronaut corps. This has shifted the epidemiological paradigm from tracking diagnoses based on traditional terrestrial clinical practice to one that incorporates symptomatology and may gain a more population-based understanding of early detection of disease process.

Babiak-Vazquez, Adriana↗
DOE OSTI2014

Real time quantum dynamics preaveraged over imaginary time path integral: A formal basis for both Centroid Molecular Dynamics and Ring Polymer Molecular Dynamics

An exact real time quantum dynamics preaveraged over imaginary time path integral is formulated for general condensed phase equilibrium ensemble. This formulation results in the well-known centroid dynamics approach upon filtering of centroid constraint, and provides a rigorous framework to understand and analyze a related quantum dynamics approximation method called ring polymer molecular dynamics. The formulation also serves as the basis for developing new kinds of quantum dynamics that utilize the cyclic nature of the imaginary time path integral.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2017

Effective long wavelength scalar dynamics in de Sitter

We discuss the effective infrared theory governing a light scalar's long wavelength dynamics in de Sitter spacetime. We show how the separation of scales around the physical curvature radius k / a ∼ H can be performed consistently with a window function and how short wavelengths can be integrated out in the Schwinger-Keldysh path integral formalism. At leading order, and for time scales Δ t >> H {sup −1}, this results in the well-known Starobinsky stochastic evolution. However, our approach allows for the computation of quantum UV corrections, generating an effective potential on which the stochastic dynamics takes place. The long wavelength stochastic dynamical equations are now second order in time, incorporating temporal scales Δ t ∼ H {sup −1} and resulting in a Kramers equation for the probability distribution—more precisely the Wigner function—in contrast to the more usual Fokker-Planck equation. This feature allows us to non-perturbatively evaluate, within the stochastic formalism, not only expectation values of field correlators, but also the stress-energy tensor of φ.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
NASA NTRS1964

Heat transfer computer programs

On May 7, 1964, at the invitation of Dr. Raymond L. Bisplinghoff, Associate Administrator for Advanced Research and Technology, a confer­ence was held in NASA Headquarters, on the subject "Heat Transfer Computer Programs." The conference was one of several held in Headquarters during the first half of 1964 for review and planning of NASA's research program on space vehicle thermal radiation and temperature control. The conference brought about a useful interchange of information between the NASA Centers, including JPL, on computer programs which had been developed for the thermal design of spacecraft. The conferees concluded that in addition to our annual conference in this area, a useful con­tinuing exchange of information could be through the establishment of a quarterly newsletter issued from Headquarters describing, current efforts. Such a newsletter, on heat transfer. computer programs, has been established and it is hope that the publication of the present proceedings will be a further milestone in advancing the technology of using electronic computers as a tool in the thermal design of space vehicles. The present volume includes all of the formal presentations made by staff members of the various NASA Centers. Their cooperation, which led to a highly successful conference, is greatly appreciated.

SATELLITE↗
DOE OSTI2015

Low-power, ultrafast, and dynamic all-optical tunable plasmonic analog to electromagnetically induced transparency in two resonators side-coupled with a waveguide system

We theoretically and numerically investigate a low-power, ultrafast, and dynamic all-optical tunable plasmonic analog to electromagnetically induced transparency (EIT) in two nanodisk resonators side-coupled to a metal-insulator-metal plasmonic waveguide system. The optical Kerr effect is enhanced by the slow light effect of the plasmonic EIT-like effect and the plasmonic waveguide based on graphene-Ag composite material structures with giant effective Kerr nonlinear coefficient. The optical Kerr effect modulation method is applied to improve tuning rate with response time of subpicoseconds or even femtoseconds. With dynamically tuning the propagation phase of the plasmonic waveguide, π-phase shift of the transmission spectrum in the plasmonic EIT-like system is achieved under excitation of a pump light with an intensity as low as 5.85 MW/cm{sup 2}. The group delay is controlled between 0.09 and 0.4 ps. All observed schemes are analyzed rigorously through finite-difference time-domain simulations and coupled-mode formalism. Results show a new direction toward the low power consumption and ultrafast responses of integration plasmonic photonic devices and all-optical dynamical storage of light devices in optical communication and quantum information processing.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
NASA NTRS2008

Assessing Requirements Quality through Requirements Coverage

In model-based development, the development effort is centered around a formal description of the proposed software system the model. This model is derived from some high-level requirements describing the expected behavior of the software. For validation and verification purposes, this model can then be subjected to various types of analysis, for example, completeness and consistency analysis [6], model checking [3], theorem proving [1], and test-case generation [4, 7]. This development paradigm is making rapid inroads in certain industries, e.g., automotive, avionics, space applications, and medical technology. This shift towards model-based development naturally leads to changes in the verification and validation (V&V) process. The model validation problem determining that the model accurately captures the customer's high-level requirements has received little attention and the sufficiency of the validation activities has been largely determined through ad-hoc methods. Since the model serves as the central artifact, its correctness with respect to the users needs is absolutely crucial. In our investigation, we attempt to answer the following two questions with respect to validation (1) Are the requirements sufficiently defined for the system? and (2) How well does the model implement the behaviors specified by the requirements? The second question can be addressed using formal verification. Nevertheless, the size and complexity of many industrial systems make formal verification infeasible even if we have a formal model and formalized requirements. Thus, presently, there is no objective way of answering these two questions. To this end, we propose an approach based on testing that, when given a set of formal requirements, explores the relationship between requirements-based structural test-adequacy coverage and model-based structural test-adequacy coverage. The proposed technique uses requirements coverage metrics defined in [9] on formal high-level software requirements and existing model coverage metrics such as the Modified Condition and Decision Coverage (MC/DC) used when testing highly critical software in the avionics industry [8]. Our work is related to Chockler et al. [2], but we base our work on traditional testing techniques as opposed to verification techniques.

Rajan, Ajitha↗