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.

SourceResearch connectionFrom yearThrough year

Quote a phrase for an exact phrase match. Source license links do not imply unrestricted reuse.

At least 1,243 records · Page 69

All sources NASA NTRS DOE OSTI

DOE OSTI2014

Perspective: Fifty years of density-functional theory in chemical physics

Since its formal inception in 1964–1965, Kohn-Sham density-functional theory (KS-DFT) has become the most popular electronic structure method in computational physics and chemistry. Its popularity stems from its beautifully simple conceptual framework and computational elegance. The rise of KS-DFT in chemical physics began in earnest in the mid 1980s, when crucial developments in its exchange-correlation term gave the theory predictive power competitive with well-developed wave-function methods. Today KS-DFT finds itself under increasing pressure to deliver higher and higher accuracy and to adapt to ever more challenging problems. If we are not mindful, however, these pressures may submerge the theory in the wave-function sea. KS-DFT might be lost. I am hopeful the Kohn-Sham philosophical, theoretical, and computational framework can be preserved. This Perspective outlines the history, basic concepts, and present status of KS-DFT in chemical physics, and offers suggestions for its future development.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2018

Entanglement of exact excited states of Affleck-Kennedy-Lieb-Tasaki models: Exact results, many-body scars, and violation of the strong eigenstate thermalization hypothesis

We obtain multiple exact results on the entanglement of the exact excited states of nonintegrable models we introduced in Phys. Rev. B 98, 235155 (2018). We first discuss a general formalism to analytically compute the entanglement spectra of exact excited states using matrix product states and matrix product operators and illustrate the method by reproducing a general result on single-mode excitations. We then apply this technique to analytically obtain the entanglement spectra of the infinite tower of states of the spin-S AKLT models in the zero and finite energy density limits. We show that in the zero energy density limit, the entanglement spectra of the tower of states are multiple shifted copies of the ground-state entanglement spectrum in the thermodynamic limit. We show that such a resemblance is destroyed at any nonzero energy density. Furthermore, the entanglement entropy S of the states of the tower that are in the bulk of the spectrum is subthermal S ∝ log L, as opposed to a volume law S ∝ L, thus indicating a violation of the strong eigenstate thermalization hypothesis (ETH). These states are examples of what are now called many-body scars. Lastly, we analytically study the finite-size effects and symmetry-protected degeneracies in the entanglement spectra of the excited states, extending the existing theory.

1-dimensional spin chains↗

DOE OSTI2020

Synthesis, structural characterization, and electronic structure of the novel Zintl phase Ba 2 ZnP 2

The novel Zintl phase dibarium zinc diphosphide (Ba 2 ZnP 2 ) was synthesized for the first time. This was accomplished using the Pb flux technique, which allowed for the growth of crystals of adequate size for structural determination via single-crystal X-ray diffraction methods. The Ba 2 ZnP 2 compound was determined to crystallize in a body-centered orthorhombic space group, Ibam (No. 72). Formally, this crystallographic arrangement belongs to the K 2 SiP 2 structure type. Therefore, the structure can be best described as infinite [ZnP 2 ] 4– polyanionic chains with divalent Ba 2+ cations located between the chains. All valence electrons are partitioned, which conforms to the Zintl–Klemm concept and suggests that Ba 2 ZnP 2 is a valence-precise composition. In conclusion, the electronic band structure of this new compound, computed with the aid of the TB–LMTO–ASA code, shows that Ba 2 ZnP 2 is an intrinsic semiconductor with a band gap of ca 0.6 eV.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2020

Quantum Quench Dynamics–Crossover Phenomena in Nonequilibrium Correlated Quantum Systems (Final Technical Report)

In this project we have developed analytical and numerical tools to study the interplay between interactions, dimensionality, fluctuations and disorder in quantum impurity systems. We have studied the transient dynamics following a quench, i.e. the sudden change in a control variable of the model Hamiltonian, which offers a unique way to examine the system’s spatial, temporal and energetic structure. Specifically, we have investigated how crossover scales, i.e. given by Kondo couplings, are affected by disorder. We have addressed a wide range of phenomena, such as the effects of static disorder on dynamical screening of magnetic impurities, and the influence of a fully time-fluctuating bath environment on the dephasing of system qubits. We have found that many of these systems exhibit fascinating counterintuitive behavior, such as e.g. the possibility of asymptotic unitary time evolution in specifically conditioned system-bath Hamiltonians. From a technical point of view, we have developed a supersymmetric formalism to analyze scaling functions of disordered quantum impurity spin chains, we generalized the strong-coupling real-space renormalization group method to probe the quench dynamics of higher-dimensional quantum impurity systems, and we devised a master equation approach that included the effects of a fully fluctuating environment. This way, we have addressed a very broad spectrum of transient phenomena in quantum impurity systems, with disorder ranging from the quenched to the annealed limit.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗

DOE OSTI2022

Qualification of SAS4A/SASSYS-1 for Sodium-Cooled Fast Reactor Authorization and Licensing (Final CRADA Report)

This project focuses on assessment and qualification of the SAS4A/SASSYS-1 advanced reactor safety analysis code and its capacity to fulfill requirements associated with license/authorization of a sodium-cooled fast reactor (SFR). Specific objectives of this proposal include: development of a formal documentation requirements matrix that complies with a vendor’s NQA-1 program to identify needs for qualification documentation; completion of software methods qualification gap analysis to identify and close gaps in the verification and validation basis of the software; generation of an Acceptance Test Report to confirm compliance with the software requirements specification; and closure of gaps in Software Design Description (SDD) to assist with the eventual generation of a Modeling Licensing Topic Report (LTR).

21 SPECIFIC NUCLEAR REACTORS AND ASSOCIATED PLANTS↗

NASA NTRS1990

Reliability analysis of continuous fiber composite laminates

A composite lamina may be viewed as a homogeneous solid whose directional strengths are random variables. Calculation of the lamina reliability under a multi-axial stress state can be approached by either assuming that the strengths act separately (modal or independent action), or that they interact through a quadratic interaction criterion. The independent action reliability may be calculated in closed form, while interactive criteria require simulations; there is currently insufficient data to make a final determination of preference between them. Using independent action for illustration purposes, the lamina reliability may be plotted in either stress space or in a non-dimensional representation. For the typical laminated plate structure, the individual lamina reliabilities may be combined in order to produce formal upper and lower bounds of reliability for the laminate, similar in nature to the bounds on properties produced from variational elastic methods. These bounds are illustrated for a (0/plus or minus 15)sub s Graphite/Epoxy (GR/EP) laminate. And addition, simple physically plausible phenomenological rules are proposed for redistribution of load after a lamina has failed. These rules are illustrated by application to (0/plus or minus 15)sub s and (90/plus or minus 45/0)sub s GR/EP laminates and results are compared with respect to the proposed bounds.

Thomas, David J.↗

NASA NTRS1993

Ellipsoidal figures of equilibrium - Compressible models

The results of Chandrasekhar (1969) are generalized to polytropes, using a formalism based on ellipsoidal energy variational principle to construct approximate stellar equilibrium solutions and study their stability. After reviewing the energy variational method and describing the approach, several equivalent stability conditions are established and secular vs. dynamical instabilities are discussed. Then, the equilibrium structure equations are derived for isolated, rotating polytropes, and axisymmetric configurations (compressible Maclaurin spheroids) are considered. Particular attention is given to triaxial configurations, either in a state of uniform rotation (generalizing the classical Jacobi ellipsoids) or with internal fluid motions of uniform vorticity (the compressible analogues of Riemann-S ellipsoids) and to the stability of these single star configurations. The compressible generalizations of the Roche and Roche-Riemann problems for a polytrope in orbit about a point-mass companion are solved, and the generalized Darwin problem for two identical polytropes in a binary is considered.

Lai, Dong↗

NASA NTRS1997

A Generative Control Capability for a Model-based Executive

This paper describes Burton, a core element of a new generation of goal-directed model-based autonomous executives. This executive makes extensive use of component-based declarative models to analyze novel situations and generate novel control actions both at the goal and hardware levels. It uses an extremely efficient online propositional inference engine to efficiently determine likely states consistent with current observations and optimal target states that achieve high level goals. It incorporates a flexible generative control sequencing algorithm within the reactive loop to bridge the gap between current and target states. The system is able to detect and avoid damaging and irreversible situations, After every control action it uses its model and sensors to detect anomalous situations and immediately take corrective action. Efficiency is achieved through a series of model compilation and online policy construction methods, and by exploiting general conventions of hardware design that permit a divide and conquer approach to planning. The paper presents a formal characterization of Burton's capability, develops efficient algorithms, and reports on experience with the implementation in the domain of spacecraft autonomy. Burton is being incorporated as one of the key elements of the Remote Agent core autonomy architecture for Deep Space One, the first spacecraft for NASA's New Millenium program.

Williams, Brian C.↗

NASA NTRS2015

Statistical Analysis of Large Simulated Yield Datasets for Studying Climate Effects

Many studies have been carried out during the last decade to study the effect of climate change on crop yields and other key crop characteristics. In these studies, one or several crop models were used to simulate crop growth and development for different climate scenarios that correspond to different projections of atmospheric CO2 concentration, temperature, and rainfall changes (Semenov et al., 1996; Tubiello and Ewert, 2002; White et al., 2011). The Agricultural Model Intercomparison and Improvement Project (AgMIP; Rosenzweig et al., 2013) builds on these studies with the goal of using an ensemble of multiple crop models in order to assess effects of climate change scenarios for several crops in contrasting environments. These studies generate large datasets, including thousands of simulated crop yield data. They include series of yield values obtained by combining several crop models with different climate scenarios that are defined by several climatic variables (temperature, CO2, rainfall, etc.). Such datasets potentially provide useful information on the possible effects of different climate change scenarios on crop yields. However, it is sometimes difficult to analyze these datasets and to summarize them in a useful way due to their structural complexity; simulated yield data can differ among contrasting climate scenarios, sites, and crop models. Another issue is that it is not straightforward to extrapolate the results obtained for the scenarios to alternative climate change scenarios not initially included in the simulation protocols. Additional dynamic crop model simulations for new climate change scenarios are an option but this approach is costly, especially when a large number of crop models are used to generate the simulated data, as in AgMIP. Statistical models have been used to analyze responses of measured yield data to climate variables in past studies (Lobell et al., 2011), but the use of a statistical model to analyze yields simulated by complex process-based crop models is a rather new idea. We demonstrate herewith that statistical methods can play an important role in analyzing simulated yield data sets obtained from the ensembles of process-based crop models. Formal statistical analysis is helpful to estimate the effects of different climatic variables on yield, and to describe the between-model variability of these effects.

climate↗

DOE OSTI2015

Effect of oxygen vacancy on half metallicity in Ni-doped CeO{sub 2} diluted magnetic semiconductor

The electronic and magnetic properties of Ni-doped CeO{sub 2} diluted amgentic semiconductor (DMS) including the effect of oxygen vacancy (V{sub o}) with doping concentration, x = 0.125 have been calculated using FPLAPW method based on Density Functional Theory (DFT) as implemented in WIEN2k. In the present supercell approach, the XC potential was constructed using GGA+U formalism in which Coulomb correction is applied to standard GGA functional within the parameterization of Perdew-Burke-Ernzerhof (PBE). We have found that the ground state properties of bulk CeO{sub 2} compound have been modified significantly due to the substitution of Ni-dopant at the cation (Ce) site with/without V{sub O} and realized that the ferromagnetism in CeO{sub 2} remarkably depends on the V{sub o} concentrations. The presence of V{sub o}, in Ni-doped CeO{sub 2}, can leads to strong ferromagnetic coupling between the nearest neighboring Ni-ions and induces a HMF in this compound. Such ferromagnetic exchange coupling is mainly attributed to spin splitting of Ni-d states, via electrons trapped in V{sub o}. The HMF characteristics of Ni-doped CeO{sub 2} including V{sub o} makes it an ideal material for spintronic devices.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗

DOE OSTI2014

Optimized Uncertainty Quantification Algorithm Within a Dynamic Event Tree Framework

Methods for developing Phenomenological Identification and Ranking Tables (PIRT) for nuclear power plants have been a useful tool in providing insight into modelling aspects that are important to safety. These methods have involved expert knowledge with regards to reactor plant transients and thermal-hydraulic codes to identify are of highest importance. Quantified PIRT provides for rigorous method for quantifying the phenomena that can have the greatest impact. The transients that are evaluated and the timing of those events are typically developed in collaboration with the Probabilistic Risk Analysis. Though quite effective in evaluating risk, traditional PRA methods lack the capability to evaluate complex dynamic systems where end states may vary as a function of transition time from physical state to physical state . Dynamic PRA (DPRA) methods provide a more rigorous analysis of complex dynamic systems. A limitation of DPRA is its potential for state or combinatorial explosion that grows as a function of the number of components; as well as, the sampling of transition times from state-to-state of the entire system. This paper presents a method for performing QPIRT within a dynamic event tree framework such that timing events which result in the highest probabilities of failure are captured and a QPIRT is performed simultaneously while performing a discrete dynamic event tree evaluation. The resulting simulation results in a formal QPIRT for each end state. The use of dynamic event trees results in state explosion as the number of possible component states increases. This paper utilizes a branch and bound algorithm to optimize the solution of the dynamic event trees. The paper summarizes the methods used to implement the branch-and-bound algorithm in solving the discrete dynamic event trees.

42 ENGINEERING↗

NASA NTRS1997

ALDF Data Retrieval Algorithms for Validating the Optical Transient Detector (OTD) and the Lightning Imaging Sensor (LIS)

A linear algebraic solution is provided for the problem of retrieving the location and time of occurrence of lightning ground strikes from in Advanced Lightning Direction Finder (ALDF) network. The ALDF network measures field strength, magnetic bearing, and arrival time of lightning radio emissions and solutions for the plane (i.e.. no Earth curvature) are provided that implement all of these measurements. The accuracy of the retrieval method is tested using computer-simulated data sets and the relative influence of bearing and arrival time data on the outcome of the final solution is formally demonstrated. The algorithm is sufficiently accurate to validate NASA's Optical Transient Detector (OTD) and Lightning Imaging System (LIS). We also introduce a quadratic planar solution that is useful when only three arrival time measurements are available. The algebra of the quadratic root results are examined in detail to clarify what portions of the analysis region lead to fundamental ambiguities in source location. Complex root results are shown to be associated with the presence of measurement errors when the lightning source lies near an outer sensor baseline of the ALDF network. For arbitrary noncollinear network geometries and in the absence of measurement errors, it is shown that the two quadratic roots are equivalent (no source location ambiguity) on the outer sensor baselines. The accuracy of the quadratic planar method is tested with computer-generated data sets and the results are generally better than those obtained from the three station linear planar method when bearing errors are about 2 degrees.

Koshak, W. J.↗

DOE OSTI2018

Two-nucleon emission in neutrino and electron scattering from nuclei: The modified convolution approximation

The theoretical formalism of inclusive lepton–nucleus scattering in the two-nucleon emission channel is discussed in the context of a simplified approach, the modified convolution approximation. This allows one to write the 2p2h responses of the relativistic Fermi gas as a folding integral of two 1p1h responses with the energies and momenta transferred to each nucleon. The idea behind this method is to introduce different average momenta for the two initial nucleons in the matrix elements of the two-body current, with the innovation that they depend on the transferred energies and momenta. This method treats exactly the two-body phase space kinematics, and reduces the formulae of the response functions from seven-dimensional integrals over momenta to much simpler three-dimensional ones. The applicability of the method is checked by comparing with the full results within a model of electroweak meson-exchange currents. The predictions are accurate enough, especially in the low-energy threshold region where the average momentum approximation works the best.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗

NASA NTRS1992

Nonlinearly stable compact schemes for shock calculations

The applications of high-order, compact finite difference methods in shock calculations are discussed. The main concern is to define a local mean which will serve as a reference for introducing a local nonlinear limiting to control spurious numerical oscillations while maintaining the formal accuracy of the scheme. For scalar conservation laws, the resulting schemes can be proven total-variation stable in one space dimension and maximum-norm stable in multiple space dimensions. Numerical examples are shown to verify accuracy and stability of such schemes for problems containing shocks. These ideas can also be applied to other implicit schemes such as the continuous Galerkin finite element methods.

Cockburn, Bernardo↗

DOE OSTI2015

Machine Learning Approaches for Predicting Radiation Therapy Outcomes: A Clinician's Perspective

Radiation oncology has always been deeply rooted in modeling, from the early days of isoeffect curves to the contemporary Quantitative Analysis of Normal Tissue Effects in the Clinic (QUANTEC) initiative. In recent years, medical modeling for both prognostic and therapeutic purposes has exploded thanks to increasing availability of electronic data and genomics. One promising direction that medical modeling is moving toward is adopting the same machine learning methods used by companies such as Google and Facebook to combat disease. Broadly defined, machine learning is a branch of computer science that deals with making predictions from complex data through statistical models. These methods serve to uncover patterns in data and are actively used in areas such as speech recognition, handwriting recognition, face recognition, “spam” filtering (junk email), and targeted advertising. Although multiple radiation oncology research groups have shown the value of applied machine learning (ML), clinical adoption has been slow due to the high barrier to understanding these complex models by clinicians. Here, we present a review of the use of ML to predict radiation therapy outcomes from the clinician's point of view with the hope that it lowers the “barrier to entry” for those without formal training in ML. We begin by describing 7 principles that one should consider when evaluating (or creating) an ML model in radiation oncology. We next introduce 3 popular ML methods—logistic regression (LR), support vector machine (SVM), and artificial neural network (ANN)—and critique 3 seminal papers in the context of these principles. Although current studies are in exploratory stages, the overall methodology has progressively matured, and the field is ready for larger-scale further investigation.

62 RADIOLOGY AND NUCLEAR MEDICINE↗

DOE OSTI2019

Density Calculations of Actinide Solutions using the Pitzer Method

This report summarizes an exhaustive literature search for density data of actinide solutions in support of the Nuclear Criticality Safety Program (NCSP). This work comprises an extension of work originally begun in 2003 that implemented an advanced density calculation scheme in the SCALE material input processor. This method demonstrated improved criticality calculations for aqueous systems of UO 2 (NO 3 ) 2 and Pu(NO 3 ) 4 in excess acid over a considerable range of concentrations and temperatures. It also provided for UO 2 F 2 in acid at room temperature, although with higher uncertainty. The current study was intended to search all available sources for additional data on uranium and plutonium solutions, including the open literature, reports with limited distribution, and unpublished sources such as laboratory notebooks. Data for some of the systems has been regressed to obtain model parameters for the Pitzer formalism of modeling electrolyte solutions.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

NASA NTRS2001

Facility Monitoring: A Qualitative Theory for Sensor Fusion

Data fusion and sensor management approaches have largely been implemented with centralized and hierarchical architectures. Numerical and statistical methods are the most common data fusion methods found in these systems. Given the proliferation and low cost of processing power, there is now an emphasis on designing distributed and decentralized systems. These systems use analytical/quantitative techniques or qualitative reasoning methods for date fusion.Based on other work by the author, a sensor may be treated as a highly autonomous (decentralized) unit. Each highly autonomous sensor (HAS) is capable of extracting qualitative behaviours from its data. For example, it detects spikes, disturbances, noise levels, off-limit excursions, step changes, drift, and other typical measured trends. In this context, this paper describes a distributed sensor fusion paradigm and theory where each sensor in the system is a HAS. Hence, given the reach qualitative information from each HAS, a paradigm and formal definitions are given so that sensors and processes can reason and make decisions at the qualitative level. This approach to sensor fusion makes it possible the implementation of intuitive (effective) methods to monitor, diagnose, and compensate processes/systems and their sensors. This paradigm facilitates a balanced distribution of intelligence (code and/or hardware) to the sensor level, the process/system level, and a higher controller level. The primary application of interest is in intelligent health management of rocket engine test stands.

Figueroa, Fernando↗

DOE OSTI2014

Applicability of Density Functional Theory in Reproducing Accurate Vibrational Spectra of Surface Bound Species

The structural equilibrium parameters, the adsorption energies, and the vibrational frequencies of the nitrogen molecule and the hydrogen atom adsorbed on the (111) surface of rhodium have been investigated using different generalized-gradient approximation (GGA), nonlocal correlation, meta-GGA, and hybrid functionals, namely, Perdew, Burke, and Ernzerhof (PBE), Revised-RPBE, vdW-DF, Tao, Perdew, Staroverov, and Scuseria functional (TPSS), and Heyd, Scuseria, and Ernzerhof (HSE06) functional in the plane wave formalism. Among the five tested functionals, nonlocal vdW-DF and meta-GGA TPSS functionals are most successful in describing energetics of dinitrogen physisorption to the Rh(111) surface, while the PBE functional provides the correct chemisorption energy for the hydrogen atom. It was also found that TPSS functional produces the best vibrational spectra of the nitrogen molecule and the hydrogen atom on rhodium within the harmonic formalism with the error of 22.62 and 21.1% for the NAN stretching and RhAH stretching frequency. Thus, TPSS functional was proposed as a method of choice for obtaining vibrational spectra of low weight adsorbates on metallic surfaces within the harmonic approximation. At the anharmonic level, by decoupling the RhAH and NAN stretching modes from the bulk phonons and by solving one- and two-dimensional Schr€odinger equation associated with the RhAH, RhAN, and NAN potential energy we calculated the anharmonic correction for NAN and RhAH stretching modes as 231 cm21 and 277 cm21 at PBE level. Anharmonic vibrational frequencies calculated with the use of the hybrid HSE06 function are in best agreement with available experiments.

Environmental Molecular Sciences Laboratory↗