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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 163 records · Page 9
All sourcesNASA NTRSDOE OSTI
DOE OSTI2022

Training and projecting: A reduced basis method emulator for many-body physics

Here, we present the reduced basis method as a tool for developing emulators for equations with tun able parameters within the context of the nuclear many-body problem. The method uses a basis expansion informed by a set of solutions for a few values of the model parameters and then projects the equations over a well-chosen low-dimensional subspace. We connect some of the results in the eigenvector continuation literature to the formalism of reduced basis methods and show how these methods can be applied to a broad set of problems. As we illustrate, the possible success of the formalism on such problems can be diagnosed beforehand by a principal component analysis. We apply the reduced basis method to the one-dimensional Gross-Pitaevskii equation with a harmonic trap ping potential and to nuclear density functional theory for 48 Ca, achieving speed-ups of more than x150 and x250, respectively, when compared to traditional solvers. The outstanding performance of the approach, together with its straightforward implementation, show promise for its application to the emulation of computationally demanding calculations, including uncertainty quantification.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
DOE OSTI2014

Efficient implementation of the three-dimensional reference interaction site model method in the fragment molecular orbital method

The three-dimensional reference interaction site model (3D-RISM) method was efficiently implemented in the fragment molecular orbital (FMO) method. The method is referred to as the FMO/3D-RISM method, and allows us to treat electronic structure of the whole of a macromolecule, such as a protein, as well as the solvent distribution around a solute macromolecule. The formalism of the FMO/3D-RISM method, for the computationally available form and variational expressions, are proposed in detail. A major concern leading to the implementation of the method was decreasing the computational costs involved in calculating the electrostatic potential, because the electrostatic potential is calculated on numerous grid points in three-dimensional real space in the 3D-RISM method. In this article, we propose a procedure for decreasing the computational costs involved in calculating the electrostatic potential in the FMO method framework. The strategy involved in this procedure is to evaluate the electrostatic potential and the solvated Fock matrix in different manners, depending on the distance between the solute and the solvent. The electrostatic potential is evaluated directly in the vicinity of the solute molecule by integrating the molecular orbitals of monomer fragments of the solute molecule, whereas the electrostatic potential is described as the sum of multipole interactions when an analog of the fast multipole method is used. The efficiency of our method was demonstrated by applying it to a water trimer system and three biomolecular systems. The FMO/3D-RISM calculation can be performed within a reasonable computational time, retaining the accuracy of some physical properties.

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

Quantization of systems with temporally varying discretization. I. Evolving Hilbert spaces

A temporally varying discretization often features in discrete gravitational systems and appears in lattice field theory models subject to a coarse graining or refining dynamics. To better understand such discretization changing dynamics in the quantum theory, an according formalism for constrained variational discrete systems is constructed. While this paper focuses on global evolution moves and, for simplicity, restricts to flat configuration spaces R{sup N}, a Paper II [P. A. Höhn, “Quantization of systems with temporally varying discretization. II. Local evolution moves,” J. Math. Phys., e-print http://arxiv.org/abs/arXiv:1401.7731 [gr-qc].] discusses local evolution moves. In order to link the covariant and canonical picture, the dynamics of the quantum states is generated by propagators which satisfy the canonical constraints and are constructed using the action and group averaging projectors. This projector formalism offers a systematic method for tracing and regularizing divergences in the resulting state sums. Non-trivial coarse graining evolution moves lead to non-unitary, and thus irreversible, projections of physical Hilbert spaces and Dirac observables such that these concepts become evolution move dependent on temporally varying discretizations. The formalism is illustrated in a toy model mimicking a “creation from nothing.” Subtleties arising when applying such a formalism to quantum gravity models are discussed.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2019

Topological Structures in Unconventional Scenario for 2D Cuprates

Numerous experimental data point to cuprates as d-d charge transfer unstable systems whose description implies the inclusion of the three many-electron valence states CuO{sub 4}{sup 7−,6−,5−} (nominally Cu{sup 1+,2+,3+}) on an equal footing as a well-defined charge triplet. We introduce a minimal model to describe the charge degree of freedom in cuprates with the on-site Hilbert space reduced to only the three states and make use of the S = 1 pseudospin formalism. The formalism constitutes a powerful method to study complex phenomena in interacting quantum systems characterized by the coexistence and competition of various ordered states. Overall, such a framework provides a simple and systematic methodology to predict and discover new kinds of orders. In particular, the pseudospin formalism provides the most effective way to describe different topological structures, in particular, due to a possibility of a geometrical two-vector description of the on-site states. We introduce and analyze effective pseudospin Hamiltonian with on-site and inter-site charge correlations, two types of a correlated one-particle transfer and two-particle, or the composite boson transfer. The latter is of a principal importance for the HTSC perspectives. The 2D S = 1 pseudospin system is prone to a creation of different topological structures, which form topologically protected inhomogeneous distributions of the eight local S = 1 pseudospin order parameters. We present a short overview of localized topological structures, typical for S = 1 (pseudo)spin systems, focusing on unexpected antiphase domain walls in parent cuprates and so-called quadrupole skyrmion, which are believed to be candidates for a topological charge excitation in parent or underdoped cuprates. Puzzlingly, these unconventional structures can be characterized by an uniform distribution of the mean on-site charge, that makes these invisible for X-rays. Quasi-classical approximation and computer simulation are applied to analyze localized topological defects and evolution of the domain structures in “negative-U” model under charge order-superfluid phase transition.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2024

Comparison of second-order spectral line widths formulae

Frequently used second-order spectral line width formulae from the projector operator and kinetic theory methods have not been formally compared previously. Here it is shown that a systematic second-order expansion of the projection operator expression including initial correlations agrees with the second-order kinetic theory result. The agreement assumes a common approximation in the projector operator method that introduces a screened radiator–perturber interaction to account for neglected electron–electron correlations. On the other hand, it is shown that the usual width expression from the projection operator approach neglecting initial correlations differs from kinetic theory. The differences, however, are at least third order in the radiator–perturber interaction. The comparisons suggest using the more compact width expression from kinetic theory, which includes initial correlations and a systematic screening of the radiator–perturber interactions, as the starting point for second-order width calculations.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2018

Nuclear deformation in the laboratory frame

Here we develop a formalism for calculating the distribution of the axial quadrupole operator in the laboratory frame within the rotationally invariant framework of the configuration-interaction shell model. The calculation is carried out using a finite-temperature auxiliary-field quantum Monte Carlo method. We apply this formalism to isotope chains of even-mass samarium and neodymium nuclei and show that the quadrupole distribution provides a model-independent signature of nuclear deformation. Two technical advances are described that greatly facilitate the calculations. The first is to exploit the rotational invariance of the underlying Hamiltonian to reduce the statistical fluctuations in the Monte Carlo calculations. The second is to determine quadruple invariants from the distribution of the axial quadrupole operator in the laboratory frame. This allows us to extract effective values of the intrinsic quadrupole shape parameters without invoking an intrinsic frame or a mean-field approximation.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
DOE OSTI2016

Local momentum and heat fluxes in transient transport processes and inhomogeneous systems

This work examines existing formalisms for the derivation of microscopic momentum and heat fluxes. Both analytical and simulation results are provided to show that the widely used flux formulas are not applicable to transient transport processes or highly inhomogeneous systems, e.g., materials with atomically sharp interfaces. A method is formulated for formally deriving microscopic momentum and heat fluxes through the integral representation of conservation laws. The resulting flux formulas are mathematically rigorous, fully consistent with the physical concepts of momentum and heat fluxes, and applicable to nonequilibrium transient processes in atomically inhomogeneous systems with general many-body forces.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2015

SU-E-T-569: Neutron Shielding Calculation Using Analytical and Multi-Monte Carlo Method for Proton Therapy Facility

Purpose: To evaluate the shielding wall design to protect patients, staff and member of the general public for secondary neutron using a simply analytic solution, multi-Monte Carlo code MCNPX, ANISN and FLUKA. Methods: An analytical and multi-Monte Carlo method were calculated for proton facility (Sumitomo Heavy Industry Ltd.) at Samsung Medical Center in Korea. The NCRP-144 analytical evaluation methods, which produced conservative estimates on the dose equivalent values for the shielding, were used for analytical evaluations. Then, the radiation transport was simulated with the multi-Monte Carlo code. The neutron dose at evaluation point is got by the value using the production of the simulation value and the neutron dose coefficient introduced in ICRP-74. Results: The evaluation points of accelerator control room and control room entrance are mainly influenced by the point of the proton beam loss. So the neutron dose equivalent of accelerator control room for evaluation point is 0.651, 1.530, 0.912, 0.943 mSv/yr and the entrance of cyclotron room is 0.465, 0.790, 0.522, 0.453 mSv/yr with calculation by the method of NCRP-144 formalism, ANISN, FLUKA and MCNP, respectively. The most of Result of MCNPX and FLUKA using the complicated geometry showed smaller values than Result of ANISN. Conclusion: The neutron shielding for a proton therapy facility has been evaluated by the analytic model and multi-Monte Carlo methods. We confirmed that the setting of shielding was located in well accessible area to people when the proton facility is operated.

61 RADIATION PROTECTION AND DOSIMETRY↗
DOE OSTI2017

Local Error Analysis and Comparison of the Swept- and Intersection-Based Remapping Methods

Abstract In this paper, the numerical error of two widely used methods for remapping of discrete quantities from one computational mesh to another is investigated. We compare the intuitive, but resource intensive method utilizing intersections of computational cells with the faster and simpler swept-region-based method. Both algorithms are formally second order accurate, however, they are known to produce slightly different quantity profiles in practical applications. The second-order estimate of the error formula is constructed algebraically for both algorithms so that their local accuracy can be evaluated. This general estimate is then used to assess the dependence of the performance of both methods on parameters such as the second derivatives of the remapped distribution, mesh geometry or mesh movement. Due to the complexity of such analysis, it is performed on a set of simplified elementary mesh patterns such as cell corner expansion, rotation or shear. On selected numerical tests it is demonstrated that the swept-based method can distort a symmetric quantity distribution more substantially than the intersection-based approach when the computational mesh moves in an unsuitable direction.

Klima, Matej↗
DOE OSTI2021

Bringing discrete-time Langevin splitting methods into agreement with thermodynamics

In light of the recently published complete set of statistically correct Grønbech–Jensen (GJ) methods for discrete-time thermodynamics, we revise a differential operator splitting method for the Langevin equation in order to comply with the basic GJ thermodynamic sampling features, namely, the Boltzmann distribution and Einstein diffusion, in linear systems. This revision, which is based on the introduction of time scaling along with flexibility of a discrete-time velocity attenuation parameter, provides a direct link between the ABO splitting formalism and the GJ methods. This link brings about the conclusion that any GJ method has at least weak second order accuracy in the applied time step. It further helps identify a novel half-step velocity, which simultaneously produces both correct kinetic statistics and correct transport measures for any of the statistically sound GJ methods. Explicit algorithmic expressions are given for the integration of the new half-step velocity into the GJ set of methods. Finally, numerical simulations, including quantum-based molecular dynamics (QMD) using the QMD suite Los Alamos Transferable Tight-Binding for Energetics, highlight the discussed properties of the algorithms as well as exhibit the direct application of robust, time-step-independent stochastic integrators to QMD.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2015

A round-robin gamma stereotactic radiosurgery dosimetry interinstitution comparison of calibration protocols

Purpose: Absorbed dose calibration for gamma stereotactic radiosurgery is challenging due to the unique geometric conditions, dosimetry characteristics, and nonstandard field size of these devices. Members of the American Association of Physicists in Medicine (AAPM) Task Group 178 on Gamma Stereotactic Radiosurgery Dosimetry and Quality Assurance have participated in a round-robin exchange of calibrated measurement instrumentation and phantoms exploring two approved and two proposed calibration protocols or formalisms on ten gamma radiosurgery units. The objectives of this study were to benchmark and compare new formalisms to existing calibration methods, while maintaining traceability to U.S. primary dosimetry calibration laboratory standards. Methods: Nine institutions made measurements using ten gamma stereotactic radiosurgery units in three different 160 mm diameter spherical phantoms [acrylonitrile butadiene styrene (ABS) plastic, Solid Water, and liquid water] and in air using a positioning jig. Two calibrated miniature ionization chambers and one calibrated electrometer were circulated for all measurements. Reference dose-rates at the phantom center were determined using the well-established AAPM TG-21 or TG-51 dose calibration protocols and using two proposed dose calibration protocols/formalisms: an in-air protocol and a formalism proposed by the International Atomic Energy Agency (IAEA) working group for small and nonstandard radiation fields. Each institution’s results were normalized to the dose-rate determined at that institution using the TG-21 protocol in the ABS phantom. Results: Percentages of dose-rates within 1.5% of the reference dose-rate (TG-21 + ABS phantom) for the eight chamber-protocol-phantom combinations were the following: 88% for TG-21, 70% for TG-51, 93% for the new IAEA nonstandard-field formalism, and 65% for the new in-air protocol. Averages and standard deviations for dose-rates over all measurements relative to the TG-21 + ABS dose-rate were 0.999 ± 0.009 (TG-21), 0.991 ± 0.013 (TG-51), 1.000 ± 0.009 (IAEA), and 1.009 ± 0.012 (in-air). There were no statistically significant differences (i.e., p > 0.05) between the two ionization chambers for the TG-21 protocol applied to all dosimetry phantoms. The mean results using the TG-51 protocol were notably lower than those for the other dosimetry protocols, with a standard deviation 2–3 times larger. The in-air protocol was not statistically different from TG-21 for the A16 chamber in the liquid water or ABS phantoms (p = 0.300 and p = 0.135) but was statistically different from TG-21 for the PTW chamber in all phantoms (p = 0.006 for Solid Water, 0.014 for liquid water, and 0.020 for ABS). Results of IAEA formalism were statistically different from TG-21 results only for the combination of the A16 chamber with the liquid water phantom (p = 0.017). In the latter case, dose-rates measured with the two protocols differed by only 0.4%. For other phantom-ionization-chamber combinations, the new IAEA formalism was not statistically different from TG-21. Conclusions: Although further investigation is needed to validate the new protocols for other ionization chambers, these results can serve as a reference to quantitatively compare different calibration protocols and ionization chambers if a particular method is chosen by a professional society to serve as a standardized calibration protocol.

07 ISOTOPE AND RADIATION SOURCES↗
DOE OSTI2025

Lowering the Scaling of Self-Consistent Field Methods by Combining Tensor Hypercontraction and a Density Difference Ansatz

We present the tensor hypercontraction difference self-consistent field (SCF) method, an approach that reduces the formal computational scaling of traditional naive self-consistent field methods from 𝑂(𝑁 4 ) to 𝑂(𝑁 3 ) with system size 𝑁. The scaling reduction is achieved by developing a new technique for constructing the tensor hypercontraction decomposition based on the fundamental approximation made in density fitting. Combining this scheme with the difference self-consistent field methodology, we achieve a method that enables 𝑂(𝑁 3 ) scaling SCF calculations with only 𝑂(𝑁 2 ) storage requirements. In conclusion, our proof-of-concept numerical tests demonstrate robust performance with errors in total energies below 8 × 10 –4 E h and with sub 1 kcal/mol errors for relative energies.

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

Scale-adaptive tensor algebra for local many-body methods of electronic structure theory

While the formalism of multiresolution analysis (MRA), based on wavelets and adaptive integral representations of operators, is actively progressing in electronic structure theory (mostly on the independent-particle level and, recently, second-order perturbation theory), the concepts of multiresolution and adaptivity can also be utilized within the traditional formulation of correlated (many-particle) theory which is based on second quantization and the corresponding (generally nonorthogonal) tensor algebra. In this paper, we present a formalism called scale-adaptive tensor algebra (SATA) which exploits an adaptive representation of tensors of many-body operators via the local adjustment of the basis set quality. Given a series of locally supported fragment bases of a progressively lower quality, we formulate the explicit rules for tensor algebra operations dealing with adaptively resolved tensor operands. The formalism suggested is expected to enhance the applicability and reliability of local correlated many-body methods of electronic structure theory, especially those directly based on atomic orbitals (or any other localized basis functions).

Liakh, Dmitry I↗
DOE OSTI2024

Efficient general method for numerically modeling laser pulse propagation, overlap, and lifetime effects in amplifiers

An efficient numerical time-dependent general method is developed to address incoherent pulse overlap and lifetime effects in laser amplifiers. The alternating propagation-population laser energetics method (APPLE) has been validated against a semi-discrete coupled rate equation numerical method (SDRE) and analytic formalisms in bounding cases. APPLE is based on decoupled rates applied to a time-dependent framework where both space-time-dependent populations and pulse energetics are consistently updated in each time step. A significant advantage of APPLE lies in its conceptual simplicity, ease of implementation, and relatively small computational cost. SDRE tracks the populations through coupled rates and uses the method of lines to discretize the hyperbolic partial differential transport equations allowing for use of ordinary differential equation solvers. With reasonably sized mesh, we report both energetic and power pulse shape relative differences on the order of one percent between the models over a large range of initial conditions.

47 OTHER INSTRUMENTATION↗
DOE OSTI2018

The D and D of Nuclear Facilities: a Systemic Approach for Project Organization and Monitoring - 18099

The Decontamination and Decommissioning (D and D) of Licensed Nuclear facilities takes place under circumstances which make it a very complex field. On the one hand, more and more facilities of widely varying types are concerned, and many D and D projects are currently running or planned. A nuclear facility's life cycle is often very long and the building may be modified or impacted by incidents during its operation. These changes need to be known and taken into account for the D and D plans, in order to ensure safety at all times. In addition, the numerous stakeholders involved in a project express needs which impose many requirements. These encompass various points of view, and data from different detail levels must be managed to satisfactorily meet them. On the other hand, legacy data (including records, plans etc.) is a recurring issue for D and D projects. The quality and availability of relevant data regarding the different phases of the nuclear facility lifetime may be insufficient, for instance due to the lack of traceability practices in the past. The uncertainty level is not always specified and explained, old documents can be damaged and are not necessarily digitized, etc. It is therefore particularly important to define the relevant type of raw data to be collected and traced for D and D projects as early as possible. In this context, CEA (Commissariat a l'energie Atomique et aux energies Alternatives) has been analyzing past D and D projects for many years. The goal is to facilitate reproducibility by generalizing best practices and promoting efficient organizational rules and technical solutions. A method is currently being studied to help project managers to prepare specifications for future D and D operations and improve both the efficiency and the relevance of the decommissioning strategy throughout each project, depending on the expected quality of its end-state. This method first consists in formalizing and specifying the entire set of requirements to be taken into consideration, e.g. technical, operational, logistical, regulatory, financial, organizational, safety and security, human, ethical, or, naturally, environmental aspects. Second, based on these requirements, it will enable the project team to structure, check, and then to demonstrate the coherence and feasibility of the project from both the technological and organizational points of view. Lastly, the method will enable the evaluation of the various possible solutions for the management of dismantling products, for instance, regarding the waste outlets: direct disposal or interim storage. To conclude, the method should permit a constant re-evaluation of the D and D strategy depending on the possible evolution of the stakeholders' requirements, and thus it should optimize the monitoring of D and D projects. (authors)

12 MANAGEMENT OF RADIOACTIVE AND NON-RADIOACTIVE W↗
DOE OSTI2016

New methods for the preparation and dielectric properties of La{sub 2−x}Sr{sub x}NiO{sub 4} (x = 1/8) ceramic

Highlights: • A new fuel in solution combustion synthesis of fine powder La{sub 15/8}Sr{sub 1/8}NiO{sub 4}. • Changes in the morphology of the ceramic La{sub 15/8}Sr{sub 1/8}NiO{sub 4} after thermobaric treatment. • Changes in structural parameters of the La{sub 15/8}Sr{sub 1/8}NiO{sub 4} after thermobaric treatment. • Increase of the dielectric constant of the thermobaric treated ceramic La{sub 15/8}Sr{sub 1/8}NiO{sub 4}. • Using of dielectric modulus and impedance formalisms, of equivalent circuits method. - Abstract: The perovskite-type oxide La{sub 2−x}Sr{sub x}NiO{sub 4} (x = 1/8) was prepared by a new precursor route. The reaction proceeds in the self-ignition mode. Single-phase powder and gas-tight ceramic samples can be produced by single annealing of decomposition products. It was shown that as a result of thermobaric treatment of La{sub 2−x}Sr{sub x}NiO{sub 4} (x = 1/8) the solid solution La{sub 2−x}Sr{sub x}NiO{sub 4} with a higher concentration of strontium and the second phase La{sub 3}Ni{sub 2}O{sub 7} are formed. Short-term (5 min) thermobaric treatment (P = 2.5 GPa) at t° = 900 °C changes the unit cell parameters, but is not accompanied by structural transitions. At the same time, morphological restructuring of the sample occurs—the agglomerates delaminate into thin plates crystals. It was established that the permittivity of the material exposed to thermobaric treatment is much higher compared to that of the sample annealed at atmospheric pressure and virtually does not depend on frequency in a wide temperature range.

36 MATERIALS SCIENCE↗
DOE OSTI2019

Low-energy high-brightness electron beam dynamics based on slice beam matrix method

Preserving the phase space quality has been of crucial importance to high-brightness electron beam transport. Any driving source of beam performance limitations in such a transport system must be carefully examined in order to preserve the beam phase space quality. It is found that in the low beam energy, high bunch charge regime, space charge effect on the charged particle beam evolution can be complicated. It may be insufficient to analyze the beam properties through the envelope or lower order moments for the mere bulk of the beam. In this work we will study the space-charge-dominated, low-energy, high-brightness electron beam dynamics based on the slice beam matrix method. The slice beam matrix method, extended from the existing bulk beam analysis, is applicable to an arbitrary longitudinal bunch distribution and can thus take the nonlinear RF curvature into account. The semi-analytical sliced beam space charge model is constructed and assumes an axisymmetric beam in the presence of perfect conducting cylindrical pipe with circular cross section. We present in this paper the theoretical formulation, starting from single-particle dynamics, space charge field calculation, followed by the moment description of a collection of particles, based on beam sigma matrix and longitudinal slice decomposition. We prove the equivalence between the beam matrix method and the envelope formalism in the presence of space charge effect, in both the transverse and longitudinal dimensions. Two examples are then demonstrated, one for a unit cell of superconducting radio-frequency (RF) cavity and the other for a 1.5-cell RF gun system. The semi-analytical results from beam matrix calculation are discussed and compared with particle tracking simulation using ASTRA. In conclusion, we expect that the analysis based on the slice beam matrix method shall serve as an efficient and advanced tool to further investigate the low-energy high-brightness electron beam dynamics.

46 INSTRUMENTATION RELATED TO NUCLEAR SCIENCE AND ↗
DOE OSTI2019

A robust process-structure model for predicting the joint interface structure in impact welding

The impact welding is gaining popularity in joining of dissimilar metals as any intermetallics are often very thin or discontinous with little to no heat affected zone resulting from the process. This work focuses on a recently developed impact welding technique, known as the Vaporizing Foil Actuator Welding (VFAW), which uses the pressure created from the electrically driven rapid vaporization of a thin metallic conductor to drive the flyer. A typical characteristic of an impact-welded joint is the wavy weld interface which is attributed to the complex interfacial kinematics resulting from the high-speed oblique impact of the metal plates. A numerical simulation framework based on the finite element method (FEM) with Eulerian formalism is developed to model the high-speed impact between the metal plates. The model accounts for the thermomechanical interactions in the process and captures the complex interfacial deformations. A thorough validation of the model is achieved by comparing the wave characteristics obtained from numerical simulations with the experimental results from vaporizing foil actuator welding. The amplitude and wavelength of the interfacial waves and the resulting joint microstructure is shown to be strongly dependent on the process conditions and the specific material system, which is well captured by the model.

42 ENGINEERING↗