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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.

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At least 1,207 records · Page 67
All sourcesNASA NTRSDOE OSTI
DOE OSTI2014

On the solution of the continuity equation for precipitating electrons in solar flares

Electrons accelerated in solar flares are injected into the surrounding plasma, where they are subjected to the influence of collisional (Coulomb) energy losses. Their evolution is modeled by a partial differential equation describing continuity of electron number. In a recent paper, Dobranskis and Zharkova claim to have found an 'updated exact analytical solution' to this continuity equation. Their solution contains an additional term that drives an exponential decrease in electron density with depth, leading them to assert that the well-known solution derived by Brown, Syrovatskii and Shmeleva, and many others is invalid. We show that the solution of Dobranskis and Zharkova results from a fundamental error in the application of the method of characteristics and is hence incorrect. Further, their comparison of the 'new' analytical solution with numerical solutions of the Fokker-Planck equation fails to lend support to their result. We conclude that Dobranskis and Zharkova's solution of the universally accepted and well-established continuity equation is incorrect, and that their criticism of the correct solution is unfounded. We also demonstrate the formal equivalence of the approaches of Syrovatskii and Shmeleva and Brown, with particular reference to the evolution of the electron flux and number density (both differential in energy) in a collisional thick target. We strongly urge use of these long-established, correct solutions in future works.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2014

A streamlined failure mode and effects analysis

Purpose: Explore the feasibility and impact of a streamlined failure mode and effects analysis (FMEA) using a structured process that is designed to minimize staff effort. Methods: FMEA for the external beam process was conducted at an affiliate radiation oncology center that treats approximately 60 patients per day. A structured FMEA process was developed which included clearly defined roles and goals for each phase. A core group of seven people was identified and a facilitator was chosen to lead the effort. Failure modes were identified and scored according to the FMEA formalism. A risk priority number,RPN, was calculated and used to rank failure modes. Failure modes with RPN > 150 received safety improvement interventions. Staff effort was carefully tracked throughout the project. Results: Fifty-two failure modes were identified, 22 collected during meetings, and 30 from take-home worksheets. The four top-ranked failure modes were: delay in film check, missing pacemaker protocol/consent, critical structures not contoured, and pregnant patient simulated without the team's knowledge of the pregnancy. These four failure modes hadRPN > 150 and received safety interventions. The FMEA was completed in one month in four 1-h meetings. A total of 55 staff hours were required and, additionally, 20 h by the facilitator. Conclusions: Streamlined FMEA provides a means of accomplishing a relatively large-scale analysis with modest effort. One potential value of FMEA is that it potentially provides a means of measuring the impact of quality improvement efforts through a reduction in risk scores. Future study of this possibility is needed.

62 RADIOLOGY AND NUCLEAR MEDICINE↗
DOE OSTI2024

Porting Classical Approaches for Quantum Simulations to Quantum Computers

Simulating quantum many-body systems is one of the most promising problems in which we might anticipate that quantum computers should show quantum advantage. Unfortunately, there is still a gap between this promise and actual practice. New quantum algorithms need to be developed and the current quantum algorithms have various difficulties - e.g efficient state preparation - which must be overcome and improved upon. In many cases, classical approaches need to be ported over to quantum devices. In this project we have developed a suite of new quantum algorithms which makes progress in this regard. We developed a new optimization scheme for variational quantum eigensolvers, UBOS, which mitigates problems with local minimas and barren plateaus while improving convergence to the ground state by an order of magnitude. We developed a new way to utilize qubitization to find ground states of nearly frustration-free Hamiltonians faster than all previous methods. We developed a series of state preparation techniques which helps initialize parameterized quantum circuits into reasonable starting points on which quantum algorithms are then applied. In addition to the development of novel algorithms, it is critical to have classical simulation techniques for approximately simulating quantum circuits which can be used to benchmark and understand quantum algorithms. Toward that end, we developed a novel POVM formalism to simulate quantum circuits as well as exemplify the massive parallelization of tensor network methodologies. Finally, we developed physical understanding of entanglement phase transitions such as many-body localization and random tensor networks.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2023

Stochastic Framework for Optimal Control of Planetary Reentry Trajectories Under Multilevel Uncertainties

We present a novel stochastic optimal control framework that accounts for various types of uncertainties, with application to reentry trajectory planning. The formulation of the optimal trajectory control problem is presented in the context of an indirect method where a functional objective associated with the terminal vehicle speed is to be minimized. Uncertain input parameters in the optimal trajectory control model, including aerodynamic parameters and initial and terminal conditions, are modeled as aleatory random variables, while the statistical parameters of these aleatory distributions are themselves random variables. The parametric and model uncertainties are simultaneously propagated through an extended polynomial chaos expansion (EPCE) formalism. Several metrics are described to evaluate response statistics and presented as insightful tools for robust decision making. Specifically, the response probability density function (PDF) reflecting influence of both epistemic and aleatory uncertainties is obtained. By sampling over the random variables representing model error, an ensemble of response PDFs is generated and the associated failure probability is estimated as a random variable with its own polynomial chaos expansion. Besides, the sensitivity index functions of response PDF with respect to the statistical parameters are evaluated. Coupling parametric and model uncertainties within the EPCE framework leads to a robust and efficient paradigm for multilevel uncertainty propagation and PDF characterization in general optimal control problems.

Engineering↗
DOE OSTI2024

Phase equilibria of advanced technology uranium silicide-based nuclear fuel

The phases in uranium-silicide binary system were evaluated in regards to their stabilities, phase boundaries, crystal structures, and phase transitions. The results from this study were used in combination with a well assessed literature to optimize the U-Si phase diagram using the CALPHAD method. A thermodynamic database was developed, which could be used to guide nuclear fuel fabrication, could be incorporated into other nuclear fuel thermodynamic databases, or could be used to generate data required by fuel performance codes to model fuel behavior in normal or off-normal reactor operations. The U 3 Si 2 and U 3 Si 5 phases were modeled using the Compound Energy Formalism model with 3 sublattices to account for the variation in composition. The crystal structure used for the USi phase was the tetragonal with an I4/mmm space. Above 450°C, the U 3 Si 5 phase was modeled. The composition of the USi 2 phase was adjusted to USi 1.84 . The calculated invariant reactions and the enthalpy of formation for the stoichiometric phases were in agreement with experimental data.

11 NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗
DOE OSTI2021

Relativistic levels of mesic atoms

We revisit the derivation of the covariant two-body scalar-fermion equation with a Coulomb interaction, presented in a previous paper. We show that it can be given the formal aspect of a Dirac equation, but for the fact that the eigenvalue is also contained in one of the coefficients and thus it is not linearly included. The discussion of the boundary value problem is therefore different, although some properties of the Dirac equation can be recovered in an approximation bringing back to the concept of reduced mass. We discuss a mixed analytic-numerical method of solution which allows to obtain very accurate results and we calculate the lowest levels, states and QED corrections for pionic and kaonic atoms.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2014

Minimax approach problem with incomplete information for the two-level hierarchical discrete-time dynamical system

We consider a discrete-time dynamical system consisting of three controllable objects. The motions of all objects are given by the corresponding vector linear or convex discrete-time recurrent vector relations, and control system for its has two levels: basic (first or I level) that is dominating and subordinate level (second or II level) and both have different criterions of functioning and united a priori by determined informational and control connections defined in advance. For the dynamical system in question, we propose a mathematical formalization in the form of solving a multistep problem of two-level hierarchical minimax program control over the terminal approach process with incomplete information and give a general scheme for its solution.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2016

Composite vibrational spectroscopy of the group 12 difluorides: ZnF{sub 2}, CdF{sub 2}, and HgF{sub 2}

The vibrational spectra of group 12 difluorides, MF{sub 2} (M = Zn, Cd, Hg), were investigated via coupled cluster singles, doubles, and perturbative triples, CCSD(T), including core correlation, with a series of correlation consistent basis sets ranging in size from triple-zeta through quintuple-zeta quality, which were then extrapolated to the complete basis set (CBS) limit using a variety of extrapolation procedures. The explicitly correlated coupled cluster method, CCSD(T)-F12b, was employed as well. Although exhibiting quite different convergence behavior, the F12b method yielded the CBS limit estimates closely matching more computationally expensive conventional CBS extrapolations. The convergence with respect to basis set size was examined for the contributions entering into composite vibrational spectroscopy, including those from higher-order correlation accounted for through the CCSDT(Q) level of theory, second-order spin-orbit coupling effects assessed within four-component and two-component relativistic formalisms, and vibrational anharmonicity evaluated via a perturbative treatment. Overall, the composite results are in excellent agreement with available experimental values, except for the CdF{sub 2} bond-stretching frequencies compared to spectral assignments proposed in a matrix isolation infrared and Raman study of cadmium difluoride vapor species [Loewenschuss et al., J. Chem. Phys. 50, 2502 (1969); Givan and Loewenschuss, J. Chem. Phys. 72, 3809 (1980)]. These assignments are called into question in the light of the composite results.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2022

Electronic structure of α - RuCl 3 by fixed-node and fixed-phase diffusion Monte Carlo methods

Layered material α-RuCl 3 has caught wide attention due to its possible realization of Kitaev's spin liquid and its electronic structure that involves the interplay of electron-electron correlations and spin-orbit effects. Several DFT+U studies have suggested that both electron-electron correlations and spin-orbit effects are crucial for accurately describing the band gap. This work studies the importance of these two effects using fixed-node and fixed-phase diffusion Monte Carlo calculations both in spin-averaged and explicit spin-orbit formalisms. In the latter, the Slater-Jastrow trial function is constructed from two-component spin orbitals using our recent quantum Monte Carlo (QMC) developments and thoroughly tested effective core potentials. Our results show that the gap in the ideal crystal is already accurately described by the spin-averaged case, with the dominant role being played by the magnetic ground state with significant exchange and electron correlation effects. We find qualitative agreement between hybrid DFT, DFT+U, and QMC. In addition, QMC results agree very well with available experiments, and we identify the values of exact Fock exchange mixing that provide comparable gaps. Explicit spin-orbit QMC calculations reveal that the effect of spin-orbit coupling on the gap is minor, of the order of 0.2 eV, which corresponds to the strength of the spin orbit of the Ru atom.

36 MATERIALS SCIENCE↗
DOE OSTI2016

A graph-theoretical representation of multiphoton resonance processes in superconducting quantum circuits

We propose a graph-theoretical formalism to study generic circuit quantum electrodynamics systems consisting of a two level qubit coupled with a single-mode resonator in arbitrary coupling strength regimes beyond rotating-wave approximation. We define colored-weighted graphs, and introduce different products between them to investigate the dynamics of superconducting qubits in transverse, longitudinal, and bidirectional coupling schemes. In conclusion, the intuitive and predictive picture provided by this method, and the simplicity of the mathematical construction, are demonstrated with some numerical studies of the multiphoton resonance processes and quantum interference phenomena for the superconducting qubit systems driven by intense ac fields.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2013

Determination and correction of distortions and systematic errors in low-energy electron diffraction

We developed and implemented an algorithm to determine and correct systematic distortions in low-energy electron diffraction (LEED) images. The procedure is in principle independent of the design of the apparatus (spherical or planar phosphorescent screen vs. channeltron detector) and is therefore applicable to all device variants, known as conventional LEED, micro-channel plate LEED, and spot profile analysis LEED. The essential prerequisite is a calibration image of a sample with a well-known structure and a suitably high number of diffraction spots, e.g., a Si(111)-7×7 reconstructed surface. The algorithm provides a formalism which can be used to rectify all further measurements generated with the same device. In detail, one needs to distinguish between radial and asymmetric distortion. Additionally, it is necessary to know the primary energy of the electrons precisely to derive accurate lattice constants. Often, there will be a deviation between the true kinetic energy and the value set in the LEED control. Here, we introduce a method to determine this energy error more accurately than in previous studies. Following the correction of the systematic errors, a relative accuracy of better than 1% can be achieved for the determination of the lattice parameters of unknown samples.

46 INSTRUMENTATION RELATED TO NUCLEAR SCIENCE AND ↗
DOE OSTI2018

Comparison of approximate solutions to the phonon Boltzmann transport equation with the relaxation time approximation: Spherical harmonics expansions and the discrete ordinates method

In this study, the phonon Boltzmann transport equation is used to analyze model problems in one and two spatial dimensions, under transient and steady-state conditions. New, explicit solutions are obtained by using the P 1 and P 3 approximations, based on expansions in spherical harmonics, and are compared with solutions from the discrete ordinates method. For steady-state energy transfer, it is shown that analytic expressions derived using the P 1 and P 3 approximations agree quantitatively with the discrete ordinates method, in some cases for large Knudsen numbers, and always for Knudsen numbers less than unity. However, for time-dependent energy transfer, the P N solutions differ qualitatively from converged solutions obtained by the discrete ordinates method. Although they correctly capture the wave-like behavior of energy transfer at short times, the P 1 and P 3 approximations rely on one or two wave velocities, respectively, yielding abrupt, step-changes in temperature profiles that are absent when the angular dependence of the phonon velocities is captured more completely. It is shown that, with the gray approximation, the P 1 approximation is formally equivalent to the so-called “hyperbolic heat equation.” In conclusion, these results support the use of the P N approximation to find solutions to the phonon Boltzmann transport equation for steady-state conditions. Such solutions can be useful in the design and analysis of devices that involve heat transfer at nanometer length scales, where continuum-scale approaches become inaccurate.

36 MATERIALS SCIENCE↗
DOE OSTI2017

A non-parametric consistency test of the ΛCDM model with Planck CMB data

Non-parametric reconstruction methods, such as Gaussian process (GP) regression, provide a model-independent way of estimating an underlying function and its uncertainty from noisy data. We demonstrate how GP-reconstruction can be used as a consistency test between a given data set and a specific model by looking for structures in the residuals of the data with respect to the model's best-fit. Applying this formalism to the Planck temperature and polarisation power spectrum measurements, we test their global consistency with the predictions of the base ΛCDM model. Our results do not show any serious inconsistencies, lending further support to the interpretation of the base ΛCDM model as cosmology's gold standard.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2017

The Thermal Proximity Effect: A New Probe of the He ii Reionization History and Quasar Lifetime

Despite decades of effort, the timing and duration of He ii reionization and the properties of the quasars believed to drive it are still not well constrained. We present a new method to study both via the thermal proximity effect—the heating of the intergalactic medium (IGM) around quasars when their radiation doubly ionizes helium. We post-process hydrodynamical simulations with 1D radiative transfer and study how the thermal proximity effect depends on the He ii fraction, x{sub HeII,0}, which prevailed in the IGM before the quasar turned on, and the quasar lifetime t{sub Q}. We find that the amplitude of the temperature boost in the quasar environment depends on x{sub HeII,0}, with a characteristic value of ΔT≃10{sup 4} K for x{sub HeII,0}=1.0, whereas the size of the thermal proximity zone is sensitive to t{sub Q}, with typical sizes of ≃100 cMpc for t{sub Q}=10{sup 8} yr. This temperature boost increases the thermal broadening of H i absorption lines near the quasar. We introduce a new Bayesian statistical method based on measuring the Lyα forest power spectrum as a function of distance from the quasar, and demonstrate that the thermal proximity effect should be easily detectable. For a mock data set of 50 quasars at z≃4, we predict that one can measure x{sub HeII,0} to an (absolute) precision ≈0.04 and t{sub Q} to a precision of ≈0.1 dex. By applying our formalism to existing high-resolution Lyα forest spectra, one should be able to reconstruct the He ii reionization history, providing a global census of hard photons in the high-z universe.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2020

Enforcing constraints for time series prediction in supervised, unsupervised and reinforcement learning

We assume that we are given a time series of data from a dynamical system and our task is to learn the flow map of the dynamical system. We present a collection of results on how to enforce constraints coming from the dynamical system in order to accelerate the training of deep neural networks to represent the flow map of the system as well as increase their predictive ability. In particular, we provide ways to enforce constraints during training for all three major modes of learning, namely supervised, unsupervised and reinforcement learning. In general, the dynamic constraints need to include terms which are analogous to memory terms in model reduction formalisms. Such memory terms act as a restoring force which corrects the errors committed by the learned flow map during prediction. For supervised learning, the constraints are added to the objective function. For the case of unsupervised learning, in particular generative adversarial networks, the constraints are introduced by augmenting the input of the discriminator. Finally, for the case of reinforcement learning and in particular actor-critic methods, the constraints are added to the reward function. In addition, for the reinforcement learning case, we present a novel approach based on homotopy of the action-value function in order to stabilize and accelerate training. We use numerical results for the Lorenz system to illustrate the various constructions.

Stinis, Panagiotis↗
DOE OSTI2023

A Stabilizer Framework for the Contextual Subspace Variational Quantum Eigensolver and the Noncontextual Projection Ansatz

Quantum chemistry is a promising application for noisy intermediate-scale quantum (NISQ) devices. However, quantum computers have thus far not succeeded in providing solutions to problems of real scientific significance, with algorithmic advances being necessary to fully utilize even the modest NISQ machines available today. We discuss a method of ground state energy estimation predicated on a partitioning of the molecular Hamiltonian into two parts: one that is noncontextual and can be solved classically, supplemented by a contextual component that yields quantum corrections obtained via a Variational Quantum Eigensolver (VQE) routine. This approach has been termed Contextual Subspace VQE (CS-VQE); however, there are obstacles to overcome before it can be deployed on NISQ devices. The problem we address here is that of the ansatz, a parametrized quantum state over which we optimize during VQE; it is not initially clear how a splitting of the Hamiltonian should be reflected in the CS-VQE ansätze. We propose a “noncontextual projection” approach that is illuminated by a reformulation of CS-VQE in the stabilizer formalism. This defines an ansatz restriction from the full electronic structure problem to the contextual subspace and facilitates an implementation of CS-VQE that may be deployed on NISQ devices. We validate the noncontextual projection ansatz using a quantum simulator and demonstrate chemically precise ground state energy calculations for a suite of small molecules at a significant reduction in the required qubit count and circuit depth.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2019

EM Program Expectations on Implementation of DOE O 458: Radiation Protection of Public/Environment - 19553

DOE Order 458.1, Radiation Protection of the Public and Environment, was issued in 2011. DOE sites were given 18 months to implement. The revised Order promulgates requirements for property clearance actions and independent verification. DOE Order 458.1 allows for preapproved authorized limits for the clearance of property. However, when property with the potential to contain residual radioactive material does not meet preapproved authorized limits, an authorized limits package must be developed. The Order contains a range of requirements for demonstrating with reasonable assurance that dose constraints are met for any actual or likely future use of the property to be released. EM has developed a draft guidance document that provides the elements of an authorized limits package. These elements are used to review all authorized limits packages that are submitted to EM. Expected elements include property description and process knowledge documentation, current and likely future use, the conceptual site model, dose modeling methodologies, specific authorized limits, dose- or concentration-based constraints, collective dose estimate to the potentially exposed population, stakeholder communications, description of the As Low As Reasonably Achievable (ALARA) analysis, implementation plan, evaluation of difficult to assess surfaces, and independent verification plan. The draft guidance document also provides further explanation of the desired elements of an independent verification (IV) plan. An IV plan should describe the planning phase, implementation phase, assessment phase, and decision phase of an activity. The planning phase includes scope and cost, concurrent with cleanup contractor procurement, and review and approval of site radiological survey clearance program and IV program plans. The implementation phase assures sufficient collection of data and adjustment can be made as necessary. During the assessment phase, data and reports are reviewed, and coordination between the clean-up contractor and IV personnel occurs. A decision of whether or not the clearance actions need to be altered occurs during the decision phase. IV certification that the clearance action is complete also occurs during the decision phase. Issuance of the final guidance document is meant to improve the consultation process and minimize iterative interactions with EM. Standardizing and formalizing property clearance and IV actions also helps assure that cleanup actions are transparent and sustainable for future scrutiny. (authors)

12 MANAGEMENT OF RADIOACTIVE AND NON-RADIOACTIVE W↗
DOE OSTI2015

Oscillator strengths, first-order properties, and nuclear gradients for local ADC(2)

We describe theory and implementation of oscillator strengths, orbital-relaxed first-order properties, and nuclear gradients for the local algebraic diagrammatic construction scheme through second order. The formalism is derived via time-dependent linear response theory based on a second-order unitary coupled cluster model. The implementation presented here is a modification of our previously developed algorithms for Laplace transform based local time-dependent coupled cluster linear response (CC2LR); the local approximations thus are state specific and adaptive. The symmetry of the Jacobian leads to considerable simplifications relative to the local CC2LR method; as a result, a gradient evaluation is about four times less expensive. Test calculations show that in geometry optimizations, usually very similar geometries are obtained as with the local CC2LR method (provided that a second-order method is applicable). As an exemplary application, we performed geometry optimizations on the low-lying singlet states of chlorophyllide a.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗