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All sourcesNASA NTRSDOE OSTI
NASA NTRS1985

Methods for design and evaluation of integrated hardware-software systems for concurrent computation

Research activities and publications are briefly summarized. The major tasks reviewed are: (1) VAX implementation of the PISCES parallel programming environment; (2) Apollo workstation network implementation of the PISCES environment; (3) FLEX implementation of the PISCES environment; (4) sparse matrix iterative solver in PSICES Fortran; (5) image processing application of PISCES; and (6) a formal model of concurrent computation being developed.

Pratt, T. W.↗
DOE OSTI2020

Covariant phase space with boundaries

The covariant phase space method of Iyer, Lee, Wald, and Zoupas gives an elegant way to understand the Hamiltonian dynamics of Lagrangian field theories without breaking covariance. The original literature however does not systematically treat total derivatives and boundary terms, which has led to some confusion about how exactly to apply the formalism in the presence of boundaries. In particular the original construction of the canonical Hamiltonian relies on the assumed existence of a certain boundary quantity “B”, whose physical interpretation has not been clear. We here give an algorithmic procedure for applying the covariant phase space formalism to field theories with spatial boundaries, from which the term in the Hamiltonian involving B emerges naturally. Our procedure also produces an additional boundary term, which was not present in the original literature and which so far has only appeared implicitly in specific examples, and which is already nonvanishing even in general relativity with sufficiently permissive boundary conditions. The only requirement we impose is that at solutions of the equations of motion the action is stationary modulo future/past boundary terms under arbitrary variations obeying the spatial boundary conditions; from this the symplectic structure and the Hamiltonian for any diffeomorphism that preserves the theory are unambiguously constructed. We show in examples that the Hamiltonian so constructed agrees with previous results. We also show that the Poisson bracket on covariant phase space directly coincides with the Peierls bracket, without any need for non-covariant intermediate steps, and we discuss possible implications for the entropy of dynamical black hole horizons.

36 MATERIALS SCIENCE↗
DOE OSTI2025

Thermodynamic assessment of the quaternary WTaCrV refractory high entropy alloy as a means to guide experimental approaches

The deployment of fusion energy poses challenges for materials in plasma facing components to withstand high temperatures and thermal gradients, particle implantation and neutron damage. The current material of choice is tungsten, although property degradation limits its consideration in future fusion reactors. Hence, materials with better resistance to harsh environments need to be developed for fusion energy to become a reality. High entropy alloys are being explored as potential candidates with some compositions showing good radiation resistance to defect cluster formation. One of these materials is the WTaCrV system, although only one composition has been tested under ion irradiation. In this work, we study the thermodynamic properties of the entire quaternary alloy composition range. Coupling first principles calculations, cluster expansion approaches, and Monte Carlo methods, we access the free energy functionals, short-range ordering as a function of temperature, and atomic configurations that can be compared to experimental observations. We use this data to inform experiments into compositions with higher propensity to form solid solutions, instead of phase separating. With this formalism we have developed thermodynamic database (TDB) files that can be used to plot quaternary phase diagrams.

Cluster Expansion↗
DOE OSTI2025

A thermodynamically consistent discretization of 1D thermal-fluid models using their metriplectic 4-bracket structure

Thermodynamically consistent models in continuum physics, i.e. models which satisfy the first and second laws of thermodynamics, may be expressed using the metriplectic formalism. In this work, we leverage the structures underlying this modeling formalism to preserve thermodynamic consistency in discretizations of a fluid model. The procedure relies (1) on ensuring that the spatial semi-discretization retains certain symmetries and degeneracies of the Poisson and metriplectic 4-brackets, and (2) on the use of an appropriate energy conserving time-stepping method. Here, the minimally simple yet nontrivial example of a one-dimensional thermal-fluid model is treated. It is found that preservation of the requisite symmetries and degeneracies of the 4-bracket is relatively simple to ensure in Galerkin spatial discretizations, suggesting a path forward for thermodynamically consistent discretizations of more complex fluid models using more specialized Galerkin methods.

Hamiltonian structure↗
DOE OSTI2018

Experimental and Theoretical Comparison of Transition-Metal and Actinide Tetravalent Schiff Base Coordination Complexes

A series of homoleptic tetravalent transition-metal and actinide Schiff-base coordination complexes, ML 2 {M = Zr, Hf, Th, U; L = N,N'-bis[(4,4'-diethylamino)salicylidene]-1,2-phenylenediamine}, have been synthesized that feature a rigid phenyl backbone. These complexes create the opportunity for comparing a series of complexes containing metal cations in the formal IV+ oxidation state by structural, spectroscopic, and theoretical analysis that also incorporate the previously reported Ce(IV) and Pu(IV) analogues. X-ray crystallographic analysis reveals that all complexes are isomorphous and feature a co-facial ligand geometry. TD-DFT and other quantum mechanical methods were used to explore bonding differences across between the complexes, and resulting calculated absorbance spectra for ML 2 are in good agreement with the experimental data. The computational results also suggest that U(IV) and Pu(IV) analogs have more covalent character in their bonding than found with the other metal cations reported here.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2018

Excited-State Diffusion Monte Carlo Calculations: A Simple and Efficient Two-Determinant Ansatz

We perform excited-state variational Monte Carlo and diffusion Monte Carlo calculations using a simple and efficient wave function ansatz. This ansatz follows the recent variation-after-response formalism, accurately approximating a configuration interaction singles wave function as a sum of only two nonorthogonal Slater determinants and further including important orbital relaxation. The ansatz is used to perform diffusion Monte Carlo calculations with large augmented basis sets, comparing to benchmarks from near-exact quantum chemical methods. Here, the significance of orbital optimization in excited-state diffusion Monte Carlo is demonstrated, and the excited-state optimization procedure is discussed in detail. Diffuse excited states in water and formaldehyde are studied, in addition to the formaldimine and benzonitrile molecules.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2021

From noise to information: The transfer function formalism for uncertainty quantification in reconstructing the nuclear density

The neutron distribution of neutron-rich nuclei provides critical information on the structure of finite nuclei and neutron stars. Parity violating experiments—such as PREX and CREX—provide a clean and largely model-independent determination of neutron densities. Such experiments, however, are challenging and expensive, which is why sound statistical arguments are required to maximize the information gained. We introduce a new framework, the “transfer function formalism,” aimed at uncertainty quantification, model selection, and experimental design in the context of neutron densities. The transfer functions (TFs) are built analytically by expressing the linear response of the objective function (e.g., χ2) to small perturbations of the data. Using the TF formalism, we are able to analyze the expected overall uncertainty—quantified in terms of bias and variance—of the mean square radius and interior density of 48 Ca and 208 Pb. Using relativistic mean field models as a proxy for the weak-charge density—and assuming that a total of five measurements could be performed on the weak form factor of 48 Ca and 208 Pb—we identify the optimal models and experimental locations that minimize the uncertainty in the extraction of the radius and interior density. We also explore the use of the TF formalism to understand the influence of prior distributions for the model parameters, as well as the optimization of model hyperparameters not constrained by the data. Here,we establish how the choice of experimental locations and the model that is used can have a significant impact on the final uncertainties of the extracted quantities of interest. For challenging experiments such as CREX and PREX, a proper quantification of such uncertainties is critical. We have demonstrated how the TF formalism provides several advantages for this type of analysis.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
DOE OSTI2023

Stokesian dynamics with odd viscosity

Stokesian dynamics is a well-established computational method for simulating dynamics of many particles suspended in a conventional passive fluid medium. Active fluids composed of self-driving particles with broken time-reversal symmetry permit the emergence of a so-called odd viscosity. Here, in this work, we extended the conventional Stokesian dynamics formalism to incorporate the additional hydrodynamic effects due to odd viscosity, which enables simulating collective behavior of many particles suspended in an active fluid medium with both even viscosity and odd viscosity.

42 ENGINEERING↗
DOE OSTI2015

A New Appraisal- Lessons from the History of Efforts to Value Green and High-Performance Home Attributes in the United States

Rigorous consideration of green and high-performance (“green/HP”) features is rarely included in the property valuation process._ To help illuminate why this is the case, this report takes stock of the history of efforts to improve practices, and identifies barriers that have emerged and opportunities for overcoming them. Particular emphasis is placed on what energy and environmental policymakers and other stakeholders outside the appraisal community can contribute to the broader effort to advance professional practices. The history has unfolded in parallel with turbulent periods in the housing market for which appraisers and their customers are deemed to share responsibility, followed by cycles of regulations, siloing of appraisers in the name of professional integrity, and commoditization of the valuation process itself. This pattern has important ramifications for aspirations that appraisers engage more fully in identifying and valuing the green/HP characteristics of homes. On the one hand, it is legally and ethically incumbent on appraisers to do so, yet on the other hand it is perceived as a risky avenue to follow. Risks arise where findings can be challenged as either over- or under-stating value, together with a market environment in which the complexity of their assignments increases despite downward pressure on appraiser fees. While efforts to address green/HP considerations date back to the early 1980s, the vast majority of activity has taken place within the past five years. Many players have engaged in the efforts to promote improved valuation practices. These include the Appraisal Foundation, The Appraisal Institute, Colorado Energy Office, Earth Advantage, EcoBroker, Elevate Energy, Fannie Mae, Federal Housing Administration, Home Innovation Research Labs, The Institute for Market Transformation, Northwest Energy Efficiency Alliance, National Association of Homebuilders, National Association of State Energy Officials, National Association of Appraisers, RESNET, USEPA, USDOE and its National Laboratories, the U.S. Green Buildings Council, and the Vermont Green Homes Alliance. Many activities have resulted, ranging from trainings, to data-gathering instruments, and the emergence of a literature attempting to statistically isolate the effects of green/HP characteristics on home values. In some cases, the results of studies have been overgeneralized and oversold, and embodied flawed methods. Although the green/HP community has encouraged appraisers to focus on exemplary buildings (e.g., LEED or ENERGY STAR Certified), any level of green or energy performance can in fact influence value, including below-average performance (a.k.a. “brown discount”), irrespective of whether or not the building has been formally rated. This overly narrow focus represents a significant missed opportunity. Other surmountable challenges include limitations to non-appraisers’ understanding of the appraisal process (and practical constraints therein). A byproduct of this can be unrealistic expectations of what appraisers can and will do in the marketplace. These challenges notwithstanding, the environment for moving forward has improved. There is better data today (a critical need); expanded efforts to disclose energy use information (characteristics, consumption, bills); improved and more pervasive building energy codes, building rating and labeling initiatives; and a host of federal, state, and local policies that have collectively brought green/HP practices much more into the mainstream. Meanwhile, a renewed focus on professional standards of care and competency for assessing green/HP homes make it increasingly important for appraisers to consider these factors in their assignments. Despite the past four decades of studies, there is little if any discernible uptake of these practices by the appraisal practice at large. It would behoove interested parties to step back and consider what new strategies might be productive. A key element of any new plan should be to reset the nature of interactions with the industry, with the goal a more collaborative, two-way discussion to help improve outsiders’ understanding of the valuation process. It is not only the appraiser that needs to be engaged and could benefit from awareness raising. Homeowners, builders, lenders, utilities, insurance companies should also provide input on how green/HP factors impact property valuations and ways to accurately reflect these considerations in appraisals and real estate transactions more broadly. Given extensive inertia within the appraisal industry and a mixed history of interactions with the non-appraisal stakeholders, it is unlikely that the status quo will achieve much unless followed with more coordinated and persistent efforts. Workshops, studies, and memoranda of understanding will not on their own have much impact, and do not address deeper structural issues. Expectations are often unrealistic and not attentive to real-world constraints faced by appraisers. The report identifies key barriers impeding more thorough consideration of green/HP factors in residential real estate appraisals, and solutions for mitigating them. Barriers • Although industry standards of practice caution against bias of any sort, a skeptical predisposition towards “green” is reinforced by information deficiencies. • Information deficiencies result from the lack or difficulty of obtaining usable data on green/HP features in subject properties as well as valid sales comparisons or cashflow analyses. • Competency deficiencies, such as lack of conversancy in relevant technical topics, leads to oversights, and disjointed treatment of relevant information. • Time/cost pressure and process commoditization (e.g., template-based approaches) result from highly constrained budgets, quick turn-around times expected of appraisers, and standardized practices that were not developed with green/HP considerations in mind. • Professional differences between appraisers and sustainability professionals include divergent objectives, the former being market observers and the latter market influencers. • Risk aversion arises from multiple concerns including veracity, accuracy, and persistence of energy data, impacts of operational choices, new sources of appraiser liability associated with green/HP assessments, industry pressures not to over-value buildings or suggestion of bias, and concern about spending non-billable time on complex assignments. • A public policy vacuum has been created by disjointed and uncoordinated efforts from public-sector stakeholders, insufficient efforts to discuss and understand the appraisal industry and process, and a perception by some valuation professionals that green/HP is oversold. Opportunities • Elevating the competency of appraisers can be achieved through a combination of improved industry standards of care and equal-access training and professional development offerings. • Development of better information resources must focus on building-level information that provides robust documentation as well as aggregate sales-comparison data and other contextual information such as local codes, typical upgrade costs, energy prices, etc. • Improved energy benchmarking and rating tools could provide appraisers with information more well-adapted to their particular needs, which differ from those of typical audiences such as energy managers. • Better characterizing and managing risk will enable appraisers to cope with uncertainties in performance information, and help identify where risks may be introduced or mitigated by green/HP features, including higher costs or obsolescence of poorly-performing buildings. • Integrating disaster resilience and sustainability in appraisals would recognize important synergisms among these features, including durability and ability of green/HP buildings to better withstand external hazards. • Mitigating the problem of additional time/cost for performing assignments is an essential need that can be addressed by providing easier access to information and analytic procedures, perhaps coupled with new resources to defray the associated costs. • Enhancing demand for improved appraisals is a fundamental need, and depends on owners, developers, lenders, and others soliciting competent appraisers to perform scopes that expressly call out green/HP considerations, and to critically review the work product for compliance before acceptance. • Engaging new market participants, such as energy utilities and insurance companies can ensure fuller representation and participation of market stakeholders already engaged in green/HP activities and capable of furnishing valuable data and managing associated risks. Cutting across these individual activities, there is a need for outside stakeholders to formulate and follow a roadmap instead of piecemeal initiatives, bridging the professional/cultural divide between appraisers and green/HP communities, and tracking progress in order to know what is working. A more coherent communication and training strategy is needed, as the appraisal industry is highly fragmented, with two-thirds of appraisers opting out of membership in trade associations. In sum, while there is no silver bullet for advancing the practice of valuing green/HP features, there are concrete opportunities. Parties seeking solutions must identify barriers they wish to address and select from among potential initiatives that map to those barriers. Close collaboration with the appraisal community is critical, as non-appraisers have historically obtained limited traction with this industry due to lack of understanding of the nuances involved in the valuation profession. Large organizations and agencies should have a united approach; the perception or reality of a fragmented and uncoordinated strategy is unsettling for prospective partners in the appraisal industry. This requires improved communication and education within and among these communities.

32 ENERGY CONSERVATION, CONSUMPTION, AND UTILIZATI↗
NASA NTRS1972

Hamiltonian cosmology.

The study of cosmological models by means of equations of motion in Hamiltonian form is considered. Hamiltonian methods applied to gravity seem to go back to Rosenfeld (1930), who constructed a quantum-mechanical Hamiltonian for linearized general relativity theory. The first to notice that cosmologies provided a simple model in which to demonstrate features of Hamiltonian formulation was DeWitt (1967). Applications of the ADM formalism to homogeneous cosmologies are discussed together with applications of the Hamiltonian formulation, giving attention also to Bianchi-type universes. Problems involving the concept of superspace and techniques of quantization are investigated.

Ryan, M.↗
NASA NTRS1990

Techniques for hot structures testing

Hot structures testing have been going on since the early 1960's beginning with the Mach 6, X-15 airplane. Early hot structures test programs at NASA-Ames-Dryden focused on operational testing required to support the X-15 flight test program, and early hot structures research projects focused on developing lab test techniques to simulate flight thermal profiles. More recent efforts involved numerous large and small hot structures test programs that served to develop test methods and measurement techniques to provide data that promoted the correlation of test data with results from analytical codes. In Nov. 1988 a workshop was sponsored that focused on the correlation of hot structures test data with analysis. Limited material is drawn from the workshop and a more formal documentation is provided of topics that focus on hot structures test techniques used at NASA-Ames-Dryden. Topics covered include the data acquisition and control of testing, the quartz lamp heater systems, current strain and temperature sensors, and hot structures test techniques used to simulate the flight thermal environment in the lab.

Deangelis, V. Michael↗
NASA NTRS2004

Formalization of the Integral Calculus in the PVS Theorem Prover

The PVS Theorem prover is a widely used formal verification tool used for the analysis of safety-critical systems. The PVS prover, though fully equipped to support deduction in a very general logic framework, namely higher-order logic, it must nevertheless, be augmented with the definitions and associated theorems for every branch of mathematics and Computer Science that is used in a verification. This is a formidable task, ultimately requiring the contributions of researchers and developers all over the world. This paper reports on the formalization of the integral calculus in the PVS theorem prover. All of the basic definitions and theorems covered in a first course on integral calculus have been completed.The theory and proofs were based on Rosenlicht's classic text on real analysis and follow the traditional epsilon-delta method. The goal of this work was to provide a practical set of PVS theories that could be used for verification of hybrid systems that arise in air traffic management systems and other aerospace applications. All of the basic linearity, integrability, boundedness, and continuity properties of the integral calculus were proved. The work culminated in the proof of the Fundamental Theorem Of Calculus. There is a brief discussion about why mechanically checked proofs are so much longer than standard mathematics textbook proofs.

Butler, Ricky W.↗
NASA NTRS2018

Towards a Rigorous Basis for Specific Operations Risk Assessment of UAS

The Specific Operations Risk Assessment (SORA) guidance represents the consensus of various national aviation authorities on a common process to identify, qualitatively assess, and manage the safety risk posed by unmanned aircraft systems (UAS), when preparing the safety case required for regulatory approval to conduct certain types of operations. As such, it can be considered a de facto standard, being increasingly adopted by various relevant stakeholders. This paper first gives an overview of the SORA process and associated methods, identifying a number of inconsistencies in risk identification and assessment, also discussing plausible strategies to close the associated gaps. Then, we give a well-founded basis for the applicable concepts, such as barrier integrity, assurance, and robustness, following which we present a preliminary and simple probabilistic formalization of the underpinning barrier-based safety model. We illustrate our overall approach through a worked example, also discussing how a Bayesian framework can facilitate extending and enhancing our initial formalization. We conclude with a discussion of the opportunities afforded by our approach, such as a well-founded basis for barrier selection, whilst addressing the associated challenges. The main objective of this work is to complement the current SORA guidance through a principled, mathematicallybased approach to risk assessment, particularly when it is applied to higher-risk operational concepts that warrant greater rigor in safety assessment and assurance.

Safety Cases↗
DOE OSTI2019

International Standards as Critical Enablers to Development and Diffusion of D and D Technologies - 19372

The U.S. Department of Energy's Office of Environmental Management (DOE EM) has taken a leading role in investing in the research and development (R and D) of critical technologies to support the safe and efficient decommissioning of legacy nuclear facilities. In order to facilitate the complex-wide deployment and adoption of those technologies from the laboratory to end users, and to maximize return on investment of government-sponsored R and D projects, DOE EM proactively solicits and evaluates initiatives intended to enhance achievement of these goals. One such case study emerged and involved the successful deployment of an intumescent fixative technology in support of the SRS 235-F PuFF Facility Risk Reduction Program. A detailed analysis confirmed that a critical enabler and key contributor to this effort was a deliberate, methodical approach to leverage an international, consensus-based standards organization from the onset. There is a substantial body of literature that supports the crucial role of standards in technology programs across all phases of development - from concept, to deployment, to large-scale diffusion - in other industries. Formal standards are the result of a consensual negotiation process carried out by producers, regulators, end users and other interested stakeholders in a voluntary process within standardization organizations (WTO, 2011). Therefore, standard setting is often viewed as a self-regulatory process (Gupta and Lad, 1983), and can often yield better acceptance of technologies in certain industries, particularly if those standards are further referenced in government directives and regulations. This analysis connects several theoretical concepts: information asymmetry, risk adverse markets, and technology diffusion. It is complimented by some initial, rudimentary survey results in a burgeoning academic study conducted by the author, and reinforced by the aforementioned case study on the deployment of a fixative technology at the SRS 235-F PuFF Facility. The importance of managing a holistic technology development program that focuses on not just the technical aspects of the technology itself, but the critical enablers as well, is emphasized. This effort has direct application to potentially enhancing DOE EM technology development programs across the complex. (authors)

12 MANAGEMENT OF RADIOACTIVE AND NON-RADIOACTIVE W↗
NASA NTRS2000

Determination of the Fracture Parameters in a Stiffened Composite Panel

A modified J-integral, namely the equivalent domain integral, is derived for a three-dimensional anisotropic cracked solid to evaluate the stress intensity factor along the crack front using the finite element method. Based on the equivalent domain integral method with auxiliary fields, an interaction integral is also derived to extract the second fracture parameter, the T-stress, from the finite element results. The auxiliary fields are the two-dimensional plane strain solutions of monoclinic materials with the plane of symmetry at x(sub 3) = 0 under point loads applied at the crack tip. These solutions are expressed in a compact form based on the Stroh formalism. Both integrals can be implemented into a single numerical procedure to determine the distributions of stress intensity factor and T-stress components, T11, T13, and thus T33, along a three-dimensional crack front. The effects of plate thickness and crack length on the variation of the stress intensity factor and T-stresses through the thickness are investigated in detail for through-thickness center-cracked plates (isotropic and orthotropic) and orthotropic stiffened panels under pure mode-I loading conditions. For all the cases studied, T11 remains negative. For plates with the same dimensions, a larger size of crack yields larger magnitude of the normalized stress intensity factor and normalized T-stresses. The results in orthotropic stiffened panels exhibit an opposite trend in general. As expected, for the thicker panels, the fracture parameters evaluated through the thickness, except the region near the free surfaces, approach two-dimensional plane strain solutions. In summary, the numerical methods presented in this research demonstrate their high computational effectiveness and good numerical accuracy in extracting these fracture parameters from the finite element results in three-dimensional cracked solids.

Lin, Chung-Yi↗
DOE OSTI2023

The graviton four-point function in de Sitter space

We compute the tree-level late-time graviton four-point correlation function, and the related quartic wavefunction coefficient, for Einstein gravity in de Sitter spacetime. We derive this result in several ways: by direct calculation, using the in-in formalism and the wavefunction of the universe; by a heuristic derivation leveraging the flat space wave-function coefficient; and by using the boostless cosmological bootstrap, in particular the combination of the cosmological optical theorem, the amplitude limit, and the manifestly local test. We find agreement among the different methods.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2013

A quasi-Bohmian approach for a homogeneous spherical solid body based on its geometric structure

In this paper we express the space of rotation as a Riemannian space and try to generalize the classical equations of motion of a homogeneous spherical solid body in the domain of quantum mechanics. This is done within Bohm's view of quantum mechanics, but we do not use the Schrödinger equation. Instead, we assume that in addition to the classical potential there is an extra potential and try to obtain it. In doing this, we start from a classical picture based on Hamilton-Jacobi formalism and statistical mechanics but we use an interpretation which is different from the classical one. Then, we introduce a proper action and extremize it. This procedure gives us a mathematical identity for the extra potential that limits its form. The classical mechanics is a trivial solution of this method. In the simplest cases where the extra potential is not a constant, a mathematical identity determines it uniquely. In fact the first nontrivial potential, apart from some constant coefficients which are determined by experiment, is the usual Bohmian quantum potential.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2015

Small-angle scattering of particle assemblies

Small-angle scattering formulae for crystalline assemblies of arbitrary particles are derived from powder diffraction theory using the decoupling approximation. To do so, the pseudo-lattice factor is defined, and methods to overcome the limitations of the decoupling approximation are investigated. Further, approximated equations are suggested for the diffuse scattering from various defects of the first kind due to non-ideal particles, including size polydispersity, orientational disorder and positional fluctuation about their ideal positions. Calculated curves using the formalism developed herein are compared with numerical simulations computed without any approximation. For a finite-sized assembly, the scattering from the whole domain of the assembly must also be included, and this is derived using the correlation function approach.

assembly↗