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 1,081 records · Page 60

All sources NASA NTRS DOE OSTI

DOE OSTI2021

Metal–Metal Bonding in Actinide Dimers: U 2 and U 2 –

Understanding direct metal–metal bonding between actinide atoms has been an elusive goal in chemistry for years. Here we report for the first time the anion photoelectron spectrum of U 2 – . The threshold of the lowest electron binding energy (EBE) spectral band occurs at 1.0 eV, which corresponds to the electron affinity (EA) of U 2 , whereas the vertical detachment energy of U 2 – is found at EBE ~ 1.2 eV. Electronic structure calculations on U 2 and U 2 – were carried out with state-of-the-art theoretical methods. The computed values of EA(U 2 ) and EA(U) and the difference between the computed dissociation energies of U 2 and U 2 – are found to be internally consistent and consistent with experiment. Analysis of the bonds in U 2 and U 2 – shows that while U 2 has a formal quintuple bond, U 2 – has a quadruple bond, even if the effective bond orders differ only by 0.5 unit instead of one unit. Furthermore, the resulting experimental-computational synergy elucidates the nature of metal–metal bonding in U 2 and U 2 – .

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2013

Efficient and accurate surface hopping for long time nonadiabatic quantum dynamics

The quantum-classical Liouville equation offers a rigorous approach to nonadiabatic quantum dynamics based on surface hopping type trajectories. However, in practice the applicability of this approach has been limited to short times owing to unfavorable numerical scaling. In this paper we show that this problem can be alleviated by combining it with a formally exact generalized quantum master equation treatment. This allows dramatic improvements in the efficiency of the approach in nonadiabatic regimes, making it computationally tractable to treat the quantum dynamics of complex systems for long times. We demonstrate our approach by applying it to a model of condensed phase charge transfer where our method is shown to be numerically exact in regimes where fewest-switches surface hopping and mean field approaches fail to obtain either the correct rates or long-time populations.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗

DOE OSTI2016

Explicit inclusion of nonlocality in ( d , p ) transfer reactions

Traditionally, nucleon-nucleus optical potentials are made local for convenience. In recent work we studied the effects of including nonlocal interactions explicitly in the final state for (d,p) reactions, within the distorted wave Born approximation. Our goal in this work is to develop an improved formalism for nonlocal interactions that includes deuteron breakup and to use it to study the effects of including nonlocal interactions in transfer (d,p) reactions, in both the deuteron and the proton channel. We extend the finite-range adiabatic distorted wave approximation to include nonlocal nucleon optical potentials. We apply our method to (d,p) reactions on 16 O, 40 Ca, 48 Ca, 126 Sn, 132 Sn, and 208 Pb at 10, 20 and 50 MeV. Here, we find that nonlocality in the deuteron scattering state reduces the amplitude of the wave function in the nuclear interior, and shifts the wave function outward. In many cases, this has the effect of increasing the transfer cross section at the first peak of the angular distributions. This increase was most significant for heavy targets and for reactions at high energies. Lastly, our systematic study shows that, if only local optical potentials are used in the analysis of experimental (d, p) transfer cross sections, the extracted spectroscopic factors may be incorrect by up to 40% due to the local approximation.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗

DOE OSTI2015

TU-AB-201-02: An Automated Treatment Plan Quality Assurance Program for Tandem and Ovoid High Dose-Rate Brachytherapy

Purpose: For tandem and ovoid (T&O) HDR brachytherapy in our clinic, it is required that the planning physicist manually capture ∼10 images during planning, perform a secondary dose calculation and generate a report, combine them into a single PDF document, and upload it to a record- and-verify system to prove to an independent plan checker that the case was planned correctly. Not only does this slow down the already time-consuming clinical workflow, the PDF document also limits the number of parameters that can be checked. To solve these problems, we have developed a web-based automatic quality assurance (QA) program. Methods: We set up a QA server accessible through a web- interface. A T&O plan and CT images are exported as DICOMRT files and uploaded to the server. The software checks 13 geometric features, e.g. if the dwell positions are reasonable, and 10 dosimetric features, e.g. secondary dose calculations via TG43 formalism and D2cc to critical structures. A PDF report is automatically generated with errors and potential issues highlighted. It also contains images showing important geometric and dosimetric aspects to prove the plan was created following standard guidelines. Results: The program has been clinically implemented in our clinic. In each of the 58 T&O plans we tested, a 14- page QA report was automatically generated. It took ∼45 sec to export the plan and CT images and ∼30 sec to perform the QA tests and generate the report. In contrast, our manual QA document preparation tooks on average ∼7 minutes under optimal conditions and up to 20 minutes when mistakes were made during the document assembly. Conclusion: We have tested the efficiency and effectiveness of an automated process for treatment plan QA of HDR T&O cases. This software was shown to improve the workflow compared to our conventional manual approach.

60 APPLIED LIFE SCIENCES↗

DOE OSTI2022

Geothermal Fault Zone and Fluid Imaging through Joint Airborne ZTEM and Ground MT Data Inversion Analysis

This project has aimed to achieve detailed electrical resistivity resolution at geothermal reservoir scales by combining airborne natural electromagnetic (EM) field surveying (ZTEM) with ground magnetotelluric (MT) measurements to approximate an airborne MT geophysical method. MT alone is relatively expensive and may have permitting challenges in sensitive areas. Airborne ZTEM field data contains only the magnetic field, requires a background assumption, and has been limited to relatively high frequencies, thus suffering uniqueness problems. Based on proto-type 2D simulations, ZTEM ambiguities may be reduced through formal incorporation with possibly sparse ground MT soundings, which we pursued in full 3D for this project. The methodology was tested at the high-temperature Roosevelt Hot Springs geothermal system, Utah, which was considered advantageous given the near total exposure of crystalline reservoir rocks across the project area. ZTEM and ground MT survey data were acquired in 2017, subcontracted to outside parties with which we have worked in the past. These included 80 remote-referenced tensor MT soundings over the Mineral Mountains and adjacent Roosevelt Hot Spring producing geothermal system. These MT stations abut later coverage of a similar number of MT stations taken for the Utah FORGE project providing excellent total data aperture to re-solve structure beneath both project areas better than either set alone. The airborne ZTEM survey covered 704 line kilometers in E-W flight lines with a 250 m line spacing. Although this survey was timed during a maintenance-related shutdown of power production at the Roosevelt Hot Springs, other noise sources difficult to identify but including two high-voltage state-scale transmission lines compromised the ZTEM survey badly leading to unusable responses. Thus, with DOE management concurrence, the project proceeded to emphasize inversion and interpretation of the joint SubTER-FORGE MT data sets with regard to the Roosevelt Hot Springs reservoir recharge and to deep heat sources for both it and the Utah FORGE EGS project area. We also investigated the joint ZTEM-MT sampling concept with data sets from the Eleven Mile Canyon prospect area donated by the U.S. Navy (A. Sabin, PoC). Inversion of the SubTER-FORGE MT data using the HexMT 3D finite element algorithm reveals a large, low-resistivity anomaly extending sub-vertically through the depth range of the crust beneath the western Mineral Mountains. The steep conductive zone connects in the lower crust to a more tabular conductor characteristic of much of the Great Basin that generally is ascribed to current mafic magmatic underplating, hybridization and fluid release. The location of the resolved anomaly relative to the recent (0.5-0.8 Ma) eruptive centers of the Mineral Mountains implicates it as remnants of the magma body which fed these centers. This structure appears to be currently feeding heat and fluids upward into the Roosevelt Hot Springs hydrothermal system, as well as heat laterally to the FORGE project area. Separate and joint inversion models were carried out for the donated Eleven Mile Canyon MT-ZTEM data set to demonstrate concept. ZTEM only inversion showed two main alteration zones in the western portion of the project area known from geological mapping. Joint inversion including an E-W profile of MT soundings sharpened these features considerably. It also resolved in much greater detail the graben related normal faulting structure of the central project area which lies at depths exceeding the sensitivity of ZTEM alone. The sparse number of MT da-ta relative to the ZTEM required upweighting the former by a factor of several, but an exact procedure awaits future research. Our final impression is that sparse MT data can improve resolution of the subsurface over that of ZTEM alone. However, well sampled MT data are to be preferred and offer the simplicity of interpreting just one data type, and possess the superior resolution capability coming with the electric field everywhere, and from their high bandwidth.

15 GEOTHERMAL ENERGY↗

DOE OSTI2015

Using Likelihood for Combined Data Set Analysis

The joint likelihood is a simple extension of the standard likelihood formalism that enables the estimation of common parameters across disjoint datasets. Joining the likelihood, rather than the data itself, means nuisance parameters can be dealt with independently. Application of this technique, particularly to Fermi-LAT dwarf spheroidal analyses, has already been met with great success. We present a description of the method's general implementation along with a toy Monte-Carlo study of its properties and limitations.

Anderson, Brandon↗

DOE OSTI2015

MO-AB-BRA-02: A Novel Scatter Imaging Modality for Real-Time Image Guidance During Lung SBRT

Purpose: A novel scatter imaging modality is developed and its feasibility for image-guided radiation therapy (IGRT) during stereotactic body radiation therapy (SBRT) for lung cancer patients is assessed using analytic and Monte Carlo models as well as experimental testing. Methods: During treatment, incident radiation interacts and scatters from within the patient. The presented methodology forms an image of patient anatomy from the scattered radiation for real-time localization of the treatment target. A radiographic flat panel-based pinhole camera provides spatial information regarding the origin of detected scattered radiation. An analytical model is developed, which provides a mathematical formalism for describing the scatter imaging system. Experimental scatter images are acquired by irradiating an object using a Varian TrueBeam accelerator. The differentiation between tissue types is investigated by imaging simple objects of known compositions (water, lung, and cortical bone equivalent). A lung tumor phantom, simulating materials and geometry encountered during lung SBRT treatments, is fabricated and imaged to investigate image quality for various quantities of delivered radiation. Monte Carlo N-Particle (MCNP) code is used for validation and testing by simulating scatter image formation using the experimental pinhole camera setup. Results: Analytical calculations, MCNP simulations, and experimental results when imaging the water, lung, and cortical bone equivalent objects show close agreement, thus validating the proposed models and demonstrating that scatter imaging differentiates these materials well. Lung tumor phantom images have sufficient contrast-to-noise ratio (CNR) to clearly distinguish tumor from surrounding lung tissue. CNR=4.1 and CNR=29.1 for 10MU and 5000MU images (equivalent to 0.5 and 250 second images), respectively. Conclusion: Lung SBRT provides favorable treatment outcomes, but depends on accurate target localization. A comprehensive approach, employing multiple simulation techniques and experiments, is taken to demonstrate the feasibility of a novel scatter imaging modality for the necessary real-time image guidance.

60 APPLIED LIFE SCIENCES↗

DOE OSTI2017

Experimental evaluation of the extended Dytlewski-style dead time correction formalism for neutron multiplicity counting

Over the past few decades, neutron multiplicity counting has played an integral role in Special Nuclear Material (SNM) characterization pertaining to nuclear safeguards. Current neutron multiplicity analysis techniques use singles, doubles, and triples count rates because a methodology to extract and dead time correct higher order count rates (i.e. quads and pents) was not fully developed. This limitation is overcome by the recent extension of a popular dead time correction method developed by Dytlewski. This extended dead time correction algorithm, named Dytlewski-Croft-Favalli (DCF), is detailed in reference Croft and Favalli (2017), which gives an extensive explanation of the theory and implications of this new development. Dead time corrected results can then be used to assay SNM by inverting a set of extended point model equations which as well have only recently been formulated. Here, we discuss and present the experimental evaluation of practical feasibility of the DCF dead time correction algorithm to demonstrate its performance and applicability in nuclear safeguards applications. In order to test the validity and effectiveness of the dead time correction for quads and pents, 252 Cf and SNM sources were measured in high efficiency neutron multiplicity counters at the Los Alamos National Laboratory (LANL) and the count rates were extracted up to the fifth order and corrected for dead time. To assess the DCF dead time correction, the corrected data is compared to traditional dead time correction treatment within INCC. In conclusion, the DCF dead time correction is found to provide adequate dead time treatment for broad range of count rates available in practical applications.

46 INSTRUMENTATION RELATED TO NUCLEAR SCIENCE AND ↗

DOE OSTI2015

SELF-GRAVITY, RESONANCES AND ORBITAL DIFFUSION IN STELLAR DISKS

Fluctuations in a stellar system's gravitational field cause the orbits of stars to evolve. The resulting evolution of the system can be computed with the orbit-averaged Fokker–Planck equation once the diffusion tensor is known. We present the formalism that enables one to compute the diffusion tensor from a given source of noise in the gravitational field when the system's dynamical response to that noise is included. In the case of a cool stellar disk we are able to reduce the computation of the diffusion tensor to a one-dimensional integral. We implement this formula for a tapered Mestel disk that is exposed to shot noise and find that we are able to explain analytically the principal features of a numerical simulation of such a disk. In particular the formation of narrow ridges of enhanced density in action space is recovered. As the disk's value of Toomre's Q is reduced and the disk becomes more responsive, there is a transition from a regime of heating in the inner regions of the disk through the inner Lindblad resonance to one of radial migration of near-circular orbits via the corotation resonance in the intermediate regions of the disk. The formalism developed here provides the ideal framework in which to study the long-term evolution of all kinds of stellar disks.

79 ASTRONOMY AND ASTROPHYSICS↗

DOE OSTI2017

Availability of Neutronics Benchmarks in the ICSBEP and IRPhEP Handbooks for Computational Tools Testing

In the past several decades, numerous experiments have been performed worldwide to support reactor operations, measurements, design, and nuclear safety. Those experiments represent an extensive international investment in infrastructure, expertise, and cost, representing significantly valuable resources of data supporting past, current, and future research activities. Those valuable assets represent the basis for recording, development, and validation of our nuclear methods and integral nuclear data [1]. The loss of these experimental data, which has occurred all too much in the recent years, is tragic. The high cost to repeat many of these measurements can be prohibitive, if not impossible, to surmount. Two international projects were developed, and are under the direction of the Organisation for Co-operation and Development Nuclear Energy Agency (OECD NEA) to address the challenges of not just data preservation, but evaluation of the data to determine its merit for modern and future use. The International Criticality Safety Benchmark Evaluation Project (ICSBEP) was established to identify and verify comprehensive critical benchmark data sets; evaluate the data, including quantification of biases and uncertainties; compile the data and calculations in a standardized format; and formally document the effort into a single source of verified benchmark data [2]. Similarly, the International Reactor Physics Experiment Evaluation Project (IRPhEP) was established to preserve integral reactor physics experimental data, including separate or special effects data for nuclear energy and technology applications [3]. Annually, contributors from around the world continue to collaborate in the evaluation and review of select benchmark experiments for preservation and dissemination. The extensively peer-reviewed integral benchmark data can then be utilized to support nuclear design and safety analysts to validate the analytical tools, methods, and data needed for next-generation reactor design, safety analysis requirements, and all other front- and back-end activities contributing to the overall nuclear fuel cycle where quality neutronics calculations are paramount.

21 SPECIFIC NUCLEAR REACTORS AND ASSOCIATED PLANTS↗

DOE OSTI2025

Theory of tunneling between two-dimensional electron layers driven by spin pumping: Adiabatic regime and beyond

Tunneling spectroscopy between parallel two-dimensional (2D) electronic systems provides a powerful method to probe the underlying electronic properties by measuring tunneling conductance. Here, in this work, we present a theoretical framework for spin transport in 2D-to-2D tunneling systems, driven by spin pumping. This theory applies to a vertical heterostructure where two layers of metallic 2D electron systems are separated by an insulating barrier, with one layer exchange coupled to a magnetic layer driven at resonance. Utilizing a nonperturbative Floquet-Keldysh formalism, we derive general expressions for the tunneling spin and charge currents across a broad range of driving frequencies, extending beyond the traditional adiabatic pumping regime. At low frequencies, we obtain analytical results that recover the known behaviors in the adiabatic regime. However, at higher frequencies, our numerical findings reveal significant deviations in the dependence of spin and charge currents on both frequency and precession angle. This work offers fresh insights into the role of magnetization dynamics in tunneling transport, opening up new avenues for exploring nonadiabatic spin pumping phenomena.

Green's function methods↗

DOE OSTI2019

Electronic Structure and Magnetic Properties of Cobalt-Doped Nonstoichiometric Rutile Thin Films

The coherent potential method has been applied for the investigation of Co substitutional doping influence on the spectral and magnetic properties of TiO{sub 2} rutile (100) surface. Both stoichiometric and nonstoichiometric oxygen compositions have been considered. For the stoichiometric case, the energy spectrum corresponds to half-metallic ferromagnet. The Co ions are in 2 + formal oxidation state with a spin magnetic moment of 0.8 μ{sub B}. The presence of oxygen vacancies makes the surface insulating and increases the Co spin magnetic moment value.

36 MATERIALS SCIENCE↗

DOE OSTI2026

Linear-Scaling Asymmetric Triples Correction through the Solution of the DLPNO–CCSD Lambda Equations: DLPNO–CCSD(T) Λ

In this research, we derive equations for solving for the stationary points of the DLPNO–CCSD Lagrangian, in the t 1 -transformed formalism introduced earlier and as currently implemented in the P SI 4 quantum chemistry software package. These lambda equations in the local pair natural orbital basis allow for the evaluation of CCSD(T) Λ energetics with linear-scaling computational effort, also known as the asymmetric triples correction. This DLPNO–CCSD(T) Λ method allows for accurate triples contributions to be computed for larger molecules, especially in cases that CCSD(T) is known to be insufficient, such as with multireference systems and bond-breaking systems. We showcase the accuracy of our code on reaction energies, barrier heights, and noncovalent interaction energies. Also showcased are the capabilities of our code by evaluating DLPNO–CCSD(T) Λ energetics on large noncovalent dimers up to 112 atoms, as well as a rhodium catalyst complex containing 66 atoms.

Cluster chemistry↗

DOE OSTI2014

A simple molecular mechanics integrator in mixed rigid body and dihedral angle space

We propose a numerical scheme to integrate equations of motion in a mixed space of rigid-body and dihedral angle coordinates. The focus of the presentation is biomolecular systems and the framework is applicable to polymers with tree-like topology. By approximating the effective mass matrix as diagonal and lumping all bias torques into the time dependencies of the diagonal elements, we take advantage of the formal decoupling of individual equations of motion. We impose energy conservation independently for every degree of freedom and this is used to derive a numerical integration scheme. The cost of all auxiliary operations is linear in the number of atoms. By coupling the scheme to one of two popular thermostats, we extend the method to sample constant temperature ensembles. We demonstrate that the integrator of choice yields satisfactory stability and is free of mass-metric tensor artifacts, which is expected by construction of the algorithm. Two fundamentally different systems, viz., liquid water and an α-helical peptide in a continuum solvent are used to establish the applicability of our method to a wide range of problems. The resultant constant temperature ensembles are shown to be thermodynamically accurate. The latter relies on detailed, quantitative comparisons to data from reference sampling schemes operating on exactly the same sets of degrees of freedom.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2014

Electromagnetic nonlinear gyrokinetics with polarization drift

A set of new nonlinear electromagnetic gyrokinetic Vlasov equation with polarization drift and gyrokinetic Maxwell equations is systematically derived by using the Lie-transform perturbation method in toroidal geometry. For the first time, we recover the drift-kinetic expression for parallel acceleration [R. M. Kulsrud, in Basic Plasma Physics, edited by A. A. Galeev and R. N. Sudan (North-Holland, Amsterdam, 1983)] from the nonlinear gyrokinetic equations, thereby bridging a gap between the two formulations. This formalism should be useful in addressing nonlinear ion Compton scattering of intermediate-mode-number toroidal Alfvén eigenmodes for which the polarization current nonlinearity [T. S. Hahm and L. Chen, Phys. Rev. Lett. 74, 266 (1995)] and the usual finite Larmor radius effects should compete.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗

DOE OSTI2015

Orthogonality of embedded wave functions for different states in frozen-density embedding theory

Other than lowest-energy stationary embedded wave functions obtained in Frozen-Density Embedding Theory (FDET) [T. A. Wesolowski, Phys. Rev. A 77, 012504 (2008)] can be associated with electronic excited states but they can be mutually non-orthogonal. Although this does not violate any physical principles — embedded wave functions are only auxiliary objects used to obtain stationary densities — working with orthogonal functions has many practical advantages. In the present work, we show numerically that excitation energies obtained using conventional FDET calculations (allowing for non-orthogonality) can be obtained using embedded wave functions which are strictly orthogonal. The used method preserves the mathematical structure of FDET and self-consistency between energy, embedded wave function, and the embedding potential (they are connected through the Euler-Lagrange equations). The orthogonality is built-in through the linearization in the embedded density of the relevant components of the total energy functional. Moreover, we show formally that the differences between the expectation values of the embedded Hamiltonian are equal to the excitation energies, which is the exact result within linearized FDET. Linearized FDET is shown to be a robust approximation for a large class of reference densities.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2017

Computing the non-Markovian coarse-grained interactions derived from the Mori–Zwanzig formalism in molecular systems: Application to polymer melts

Memory effects are often presented during coarse-graining of a complex dynamical system. In particular, a generalized Langevin equation (GLE) for the coarse-grained (CG) system arises in the context of Mori–Zwanzig formalism. Upon a pairwise decomposition, GLE can be reformulated into its pairwise version, i.e., non-Markovian dissipative particle dynamics (DPD). GLE models the dynamics of a single coarse particle, while DPD considers the dynamics of many interacting CG particles, with both CG systems governed by non-Markovian interactions. We compare two different methods for the practical implementation of the non-Markovian interactions in GLE and DPD systems. In particular, a direct evaluation of the non-Markovian (NM) terms is performed in LE-NM and DPD-NM models, which requires the storage of historical information that significantly increases computational complexity. Alternatively, we use a few auxiliary variables in LE-AUX and DPD-AUX models to replace the non-Markovian dynamics with a Markovian dynamics in a higher dimensional space, leading to a much reduced memory footprint and computational cost. In our numerical benchmarks, the GLE and non-Markovian DPD models are constructed from molecular dynamics (MD) simulations of star-polymer melts. Results show that a Markovian dynamics with auxiliary variables successfully generates equivalent non-Markovian dynamics consistent with the reference MD system, while maintaining a tractable computational cost. Also, transient subdiffusion of the star-polymers observed in the MD system can be reproduced by the coarse-grained models. The non-interacting particle models, LE-NM/AUX, are computationally much cheaper than the interacting particle models, DPD-NM/AUX. Yet, the pairwise models with momentum conservation are more appropriate for correctly reproducing the long-time hydrodynamics characterised by an algebraic decay in the velocity autocorrelation function.

74 ATOMIC AND MOLECULAR PHYSICS↗

DOE OSTI2013

Effective field theory of weakly coupled inflationary models

The application of Effective Field Theory (EFT) methods to inflation has taken a central role in our current understanding of the very early universe. The EFT perspective has been particularly useful in analyzing the self-interactions determining the evolution of co-moving curvature perturbations (Goldstone boson modes) and their influence on low-energy observables. However, the standard EFT formalism, to lowest order in spacetime differential operators, does not provide the most general parametrization of a theory that remains weakly coupled throughout the entire low-energy regime. Here we study the EFT formulation by including spacetime differential operators implying a scale dependence of the Goldstone boson self-interactions and its dispersion relation. These operators are shown to arise naturally from the low-energy interaction of the Goldstone boson with heavy fields that have been integrated out. We find that the EFT then stays weakly coupled all the way up to the cutoff scale at which ultraviolet degrees of freedom become operative. This opens up a regime of new physics where the dispersion relation is dominated by a quadratic dependence on the momentum ω ∼ p{sup 2}. In addition, provided that modes crossed the Hubble scale within this energy range, the predictions of inflationary observables — including non-Gaussian signatures — are significantly affected by the new scales characterizing it.

79 ASTRONOMY AND ASTROPHYSICS↗