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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 577 records · Page 32
All sourcesNASA NTRSDOE OSTI
DOE OSTI2017

Implementation of a generalized actuator line model for wind turbine parameterization in the Weather Research and Forecasting model

A generalized actuator line (GAL) wind turbine parameterization is implemented within the Weather Research and Forecasting model to enable high-fidelity large-eddy simulations of wind turbine interactions with boundary layer flows under realistic atmospheric forcing conditions. Numerical simulations using the GAL parameterization are evaluated against both an already implemented generalized actuator disk (GAD) wind turbine parameterization and two field campaigns that measured the inflow and near-wake regions of a single turbine. The representation of wake wind speed, variance, and vorticity distributions is examined by comparing fine-resolution GAL and GAD simulations and GAD simulations at both fine and coarse-resolutions. The higher-resolution simulations show slightly larger and more persistent velocity deficits in the wake and substantially increased variance and vorticity when compared to the coarse-resolution GAD. The GAL generates distinct tip and root vortices that maintain coherence as helical tubes for approximately one rotor diameter downstream. Coarse-resolution simulations using the GAD produce similar aggregated wake characteristics to both fine-scale GAD and GAL simulations at a fraction of the computational cost. Furthermore, the GAL parameterization provides the capability to resolve near wake physics, including vorticity shedding and wake expansion.

17 WIND ENERGY↗
DOE OSTI2018

Implementing time resolved electron temperature capability at the NIF using a streak camera

A new capability on NIF has been implemented to measure the temperature of x-ray emitting sources. Although it is designed primarily for Inertial Confinement Fusion (ICF), it can be used for any hot emitting source that is well modeled. The electron temperature (T e ) of the hot spot within the core of imploded inertial confinement fusion capsules is an effective indicator of implosion performance. Currently, there are spatially and temporally integrated T e inferences using image plates. A temporally resolved measurement of Te will help elucidate the mechanisms for hot spot heating and cooling such as conduction to fuel, alpha-heating, mix and radiative losses. To determine the temporally resolved T e of hot spots, specific filters are added to an existing x-ray streak camera “Streaked Polar Instrumentation for Diagnosing Energetic Radiation (SPIDER)” to probe the emission spectrum during the x-ray burn history of implosions on the National Ignition Facility (NIF). One of the difficulties in inferring the hot spot temperature is the attenuation of the emission due to opacity from the shell and fuel. Therefore, a series of increasingly thick titanium filters were implemented to isolate the emission in specific energy regions that are sensitive to temperatures above 3keV while not significantly influenced by the shell/fuel attenuation. Additionally, a relatively thin zinc filter was used to measure the contribution of colder emission sources. Since the signal levels of the emission through the thicker filters are relatively poor, a dual slit (aperture) was designed to increase detected signal at the higher end of the spectrum. Herein, the design of the filters and slit are described, an overview of the solving technique is provided, and initial electron temperature results are reported.

47 OTHER INSTRUMENTATION↗
DOE OSTI2019

The digital mirror Langmuir probe: Field programmable gate array implementation of real-time Langmuir probe biasing

High bandwidth, high spatial resolution measurements of electron temperature, density, and plasma potential are valuable for resolving turbulence in the boundary plasma of tokamaks. While conventional Langmuir probes can provide such measurements, either their temporal or spatial resolution is limited: the former by the sweep rate necessary for obtaining I-V characteristics and the latter by the need to use multiple electrodes, as is the case in triple and double probe configurations. The Mirror Langmuir Probe (MLP) bias technique overcomes these limitations by rapidly switching the voltage on a single electrode cycling between three bias states, each dynamically optimized for the local plasma conditions. The MLP system on Alcator C-Mod used analog circuitry to perform this function, measuring Te, VF, and Isat at 1.1 MSPS. Recently, a new prototype digital MLP controller has been implemented on a Red Pitaya Field Programmable Gate Array (FPGA) board which reproduces the functionality of the original controller and performs all data acquisition. There is also the potential to provide the plasma parameters externally for use with feedback control systems. The use of FPGA technology means the system is readily customizable at a fraction of the development time and implementation cost. A second Red Pitaya was used to test the MLP by simulating the current response of a physical probe using C-Mod experimental measurements. This project is available as a git repository to facilitate extensibility (e.g., real-time control outputs and more voltage states) and scalability through collaboration.

47 OTHER INSTRUMENTATION↗
DOE OSTI2019

The Poisson–Boltzmann model for implicit solvation of electrolyte solutions: Quantum chemical implementation and assessment via Sechenov coefficients

Here, we present the theory and implementation of a Poisson-Boltzmann implicit solvation model for electrolyte solutions. This model can be combined with arbitrary electronic structure methods that provide an accurate charge density of the solute. A hierarchy of approximations for this model includes a linear approximation for weak electrostatic potentials, finite size of the mobile electrolyte ions, and a Stern-layer correction. Recasting the Poisson-Boltzmann equations into Euler-Lagrange equations then significantly simplifies the derivation of the free energy of solvation for these approximate models. The parameters of the model are either fit directly to experimental observables-e.g., the finite ion size-or optimized for agreement with experimental results. Experimental data for this optimization are available in the form of Sechenov coefficients that describe the linear dependence of the salting-out effect of solutes with respect to the electrolyte concentration. In the final part, we rationalize the qualitative disagreement of the finite ion size modification to the Poisson-Boltzmann model with experimental observations by taking into account the electrolyte concentration dependence of the Stern layer. A route toward a revised model that captures the experimental observations while including the finite ion size effects is then outlined. This implementation paves the way for the study of electrochemical and electrocatalytic processes of molecules and cluster models with accurate electronic structure methods.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2020

Finite-temperature coupled cluster: Efficient implementation and application to prototypical systems

In this work, we discuss the theory and implementation of the finite temperature coupled cluster singles and doubles (FT-CCSD) method including the equations necessary for an efficient implementation of response properties. Numerical aspects of the method including the truncation of the orbital space and integration of the amplitude equations are tested on some simple systems, and we provide some guidelines for applying the method in practice. The method is then applied to the 1D Hubbard model, the uniform electron gas (UEG) at warm, dense conditions, and some simple materials. The performance of model systems at high temperatures is encouraging: for the one-dimensional Hubbard model, FT-CCSD provides a qualitatively accurate description of finite-temperature correlation effects even at U = 8, and it allows for the computation of systematically improvable exchange–correlation energies of the warm, dense UEG over a wide range of conditions. We highlight the obstacles that remain in using the method for realistic ab initio calculations on materials

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

Implementation of Perdew–Zunger self-interaction correction in real space using Fermi–Löwdin orbitals

Most widely used density functional approximations suffer from self-interaction error, which can be corrected using the Perdew–Zunger (PZ) self-interaction correction (SIC). We implement the recently proposed size-extensive formulation of PZ-SIC using Fermi–Löwdin Orbitals (FLOs) in real space, which is amenable to systematic convergence and large-scale parallelization. Here, we verify the new formulation within the generalized Slater scheme by computing atomization energies and ionization potentials of selected molecules and comparing to those obtained by existing FLOSIC implementations in Gaussian based codes. The results show good agreement between the two formulations, with new real-space results somewhat closer to experiment on average for the systems considered. We also obtain the ionization potentials and atomization energies by scaling down the Slater statistical average of SIC potentials. The results show that scaling down the average SIC potential improves both atomization energies and ionization potentials, bringing them closer to experiment. Finally, we verify the present formulation by calculating the barrier heights of chemical reactions in the BH6 dataset, where significant improvements are obtained relative to Gaussian based FLOSIC results.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2022

Phased plan for the implementation of the time-resolving magnetic recoil spectrometer on the National Ignition Facility (NIF)

The time-resolving magnetic recoil spectrometer (MRSt) is a transformative diagnostic that will be used to measure the time-resolved neutron spectrum from an inertial confinement fusion implosion at the National Ignition Facility (NIF). It uses a CD foil on the outside of the hohlraum to convert fusion neutrons to recoil deuterons. An ion-optical system positioned outside the NIF target chamber energy-disperses and focuses forward-scattered deuterons. A pulse-dilation drift tube (PDDT) subsequently dilates, un-skews, and detects the signal. While the foil and ion-optical system have been designed, the PDDT requires more development before it can be implemented. Therefore, a phased plan is presented that first uses the foil and ion-optical systems with detectors that can be implemented immediately—namely CR-39 and hDISC streak cameras. These detectors will allow the MRSt to be commissioned in an intermediate stage and begin collecting data on a reduced timescale, while the PDDT is developed in parallel. A CR-39 detector will be used in phase 1 for the measurement of the time-integrated neutron spectra with excellent energy-resolution, necessary for the energy calibration of the system. Streak cameras will be used in phase 2 for measurement of the time-resolved spectrum with limited spectral coverage, which is sufficient to diagnose the time-resolved ion temperature. Simulations are presented that predict the performance of the streak camera detector, indicating that it will achieve excellent burn history measurements at current yields, and good time-resolved ion-temperature measurements at yields above 3 × 10 17 . The PDDT will be used for optimal efficiency and resolution in phase 3.

47 OTHER INSTRUMENTATION↗
DOE OSTI2023

Self-consistent implementation of locally scaled self-interaction-correction method

Recently proposed local self-interaction correction (LSIC) method is a one-electron self-interaction-correction (SIC) method that uses an iso-orbital indicator to apply the SIC at each point in space by scaling the exchange–correlation and Coulomb energy densities. The LSIC method is exact for the one-electron densities, also recovers the uniform electron gas limit of the uncorrected density functional approximation, and reduces to the well-known Perdew–Zunger SIC (PZSIC) method as a special case. This article presents the self-consistent implementation of the LSIC method using the ratio of Weizsäcker and Kohn–Sham kinetic energy densities as an iso-orbital indicator. The atomic forces as well as the forces on the Fermi-Löwdin orbitals are also implemented for the LSIC energy functional. Results show that LSIC with the simplest local spin density functional predicts atomization energies of the AE6 dataset better than some of the most widely used generalized-gradient-approximation (GGA) functional and barrier heights of the BH6 database better than some of the most widely used hybrid functionals. The LSIC method [a mean absolute error (MAE) of 0.008 Å] predicts bond lengths of a small set of molecules better than the PZSIC-LSDA (MAE 0.042 Å) and LSDA (0.011 Å). Furthermore, this work shows that accurate results can be obtained from the simplest density functional by removing the self-interaction-errors using an appropriately designed SIC method.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2024

Implementation of a laser–neutron pump–probe capability for inelastic neutron scattering

Knowledge about nonequilibrium dynamics in spin systems is of great importance to both fundamental science and technological applications. Inelastic neutron scattering (INS) is an indispensable tool to study spin excitations in complex magnetic materials. However, conventional INS spectrometers currently only perform steady-state measurements and probe averaged properties over many collision events between spin excitations in thermodynamic equilibrium, while the exact picture of re-equilibration of these excitations remains unknown. In this paper, we report on the design and implementation of a time-resolved laser–neutron pump–probe capability at hybrid spectrometer (beamline 14-B) at the Spallation Neutron Source (SNS) at Oak Ridge National Laboratory. This capability allows us to excite out-of-equilibrium magnons with a nanosecond pulsed laser source and probe the resulting dynamics using INS. Here, we discussed technical aspects to implement such a capability in a neutron beamline, including choices of suitable neutron instrumentation and material systems, laser excitation scheme, experimental configurations, and relevant firmware and software development to allow for time-synchronized pump–probe measurements. We demonstrated that the laser-induced nonequilibrium structure factor is able to be resolved by INS in a quantum magnet. In conclusion, the method developed in this work will provide SNS with advanced capabilities for performing out-of-equilibrium measurements, opening up an entirely new research direction to study out-of-equilibrium phenomena using neutrons.

46 INSTRUMENTATION RELATED TO NUCLEAR SCIENCE AND ↗
DOE OSTI2024

Extending GPU-accelerated Gaussian integrals in the TeraChem software package to f type orbitals: Implementation and applications

Here, the increasing availability of graphics processing units (GPUs) for scientific computing has prompted interest in accelerating quantum chemical calculations through their use. However, the complexity of integral kernels for high angular momentum basis functions often limits the utility of GPU implementations with large basis sets or for metal containing systems. In this work, we report the implementation of f function support in the GPU-accelerated TeraChem software package through the development of efficient kernels for the evaluation of Hamiltonian integrals. The high efficiency of the resulting code is demonstrated through density functional theory (DFT) calculations on increasingly large organic molecules and transition metal complexes, as well as coupled cluster singles and doubles calculations on water clusters. Preliminary investigations into Ni(I) catalysis with DFT and the photochemistry of MnH(CH 3 ) with complete active space self-consistent field are also carried out. Overall, our GPU-accelerated software appears to be well-suited for fast simulation of large transition metal containing systems, as well as organic molecules.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2023

A formally certified end-to-end implementation of Shor’s factorization algorithm

Quantum computing technology may soon deliver revolutionary improvements in algorithmic performance, but it is useful only if computed answers are correct. While hardware-level decoherence errors have garnered significant attention, a less recognized obstacle to correctness is that of human programming errors—“bugs.” Techniques familiar to most programmers from the classical domain for avoiding, discovering, and diagnosing bugs do not easily transfer, at scale, to the quantum domain because of its unique characteristics. To address this problem, we have been working to adapt formal methods to quantum programming. With such methods, a programmer writes a mathematical specification alongside the program and semiautomatically proves the program correct with respect to it. The proof’s validity is automatically confirmed—certified—by a “proof assistant.” Formal methods have successfully yielded high-assurance classical software artifacts, and the underlying technology has produced certified proofs of major mathematical theorems. As a demonstration of the feasibility of applying formal methods to quantum programming, we present a formally certified end-to-end implementation of Shor’s prime factorization algorithm, developed as part of a framework for applying the certified approach to general applications. By leveraging our framework, one can significantly reduce the effects of human errors and obtain a high-assurance implementation of large-scale quantum applications in a principled way.

Science & Technology - Other Topics↗
DOE OSTI2024

Implementation of a Drift Flux Model into SAM with Development of a Verification and Validation Test Suite for Modeling of Noncondensable Gas Mixtures

The advanced thermal-hydraulic system code, System Analysis Module (SAM), was originally developed for the modeling of single-phase flow in advanced reactors. It has since been expanded to include a four-equation drift flux model for the modeling of two-phase flows containing a noncondensable gas. The model was expanded to support the modeling of molten salt reactor (MSR) designs in which the fuel is directly dissolved in the circulating coolant. These designs have shown that circulating gas bubbles can play an important role in the management of fission products and the operational behavior of the reactor. A drift flux model was implemented to more accurately capture the localized behavior of the void in the core and its impact on the mass transfer of fission products. A thorough assessment of the new model was performed by developing a verification and validation test suite. Verification problems were designed to test all major terms in the new governing equations. The new model converged to the correct solution at the expected order of accuracy for all verification cases. The validation cases included a wide range of flow and void conditions in different pipe geometries. Although higher void experiments show a slight underprediction of void by the drift flux model, experiments that aim to reproduce Molten Salt Reactor Experiment (MSRE) experimental conditions show good agreement with the model. The gas transport model was activated for a SAM model of the MSRE to demonstrate that it can be used in a more complex model. Finally, this gas transport model will be used along with an interfacial area transport equation being implemented in SAM for the prediction of mass transport behavior in MSR conditions.

21 SPECIFIC NUCLEAR REACTORS AND ASSOCIATED PLANTS↗
DOE OSTI2019

Fit for Purpose: An Evolutionary Strategy for the Implementation and Verification of the Treaty on the Prohibition of Nuclear Weapons

The Treaty on the Prohibition of Nuclear Weapons requires States Parties to designate a “competent international authority or authorities” for negotiating and verifying the irreversible elimination of nuclear-weapons programs. Ensuring that such an authority or authorities is able to be fit for purpose when required to meet these tasks will be crucial for both the future implementation and legitimacy of the Treaty. To address this challenge, this article proposes the early creation of a two-part organizational structure, comprising an implementation support unit and a dedicated scientific and technical advisory body, to begin the process of institutionalizing the treaty, and build the technical basis for meeting its verification goals should a nuclear-weapon-possessing state decide to join. The article then discusses how such two-part structure could be scaled-up as a standing international organization tasked with the coordination of an ad hoc inspectorate, which would also cooperate and complement the work of existing nuclear verification organizations, such as the International Atomic Energy Agency. This evolutionary and adaptive strategy to institution building could empower the new Treaty by supporting the emergence of a new regime complex for nuclear disarmament, while taking into account the initially limited financial and technical resources of its member states.

98 NUCLEAR DISARMAMENT, SAFEGUARDS, AND PHYSICAL P↗
DOE OSTI2012

A NEW IMPLEMENTATION OF THE MAGNETOHYDRODYNAMICS-RELAXATION METHOD FOR NONLINEAR FORCE-FREE FIELD EXTRAPOLATION IN THE SOLAR CORONA

The magnetic field in the solar corona is usually extrapolated from a photospheric vector magnetogram using a nonlinear force-free field (NLFFF) model. NLFFF extrapolation needs considerable effort to be devoted to its numerical realization. In this paper, we present a new implementation of the magnetohydrodynamics (MHD) relaxation method for NLFFF extrapolation. The magnetofrictional approach, which is introduced for speeding the relaxation of the MHD system, is realized for the first time by the spacetime conservation-element and solution-element scheme. A magnetic field splitting method is used to further improve the computational accuracy. The bottom boundary condition is prescribed by incrementally changing the transverse field to match the magnetogram, and all other artificial boundaries of the computational box are simply fixed. We examine the code using two types of NLFFF benchmark tests, the Low and Lou semi-analytic force-free solutions and a more realistic solar-like case constructed by van Ballegooijen et al. The results show that our implementation is successful and versatile for extrapolations of either the relatively simple cases or the rather complex cases that need significant rebuilding of the magnetic topology, e.g., a flux rope. We also compute a suite of metrics to quantitatively analyze the results and demonstrate that the performance of our code in extrapolation accuracy basically reaches the same level of the present best-performing code, i.e., that developed by Wiegelmann.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2015

IMPLEMENTING TURBULENCE TRANSPORT IN THE CRONOS FRAMEWORK AND APPLICATION TO THE PROPAGATION OF CMEs

We present the implementation of turbulence transport equations in addition to the Reynolds-averaged magnetohydrodynamic equations within the Cronos framework. The model is validated by comparisons with earlier findings before it is extended to be applicable to regions in the solar wind that are not highly super-Alfvénic. We find that the respective additional terms result in absolute normalized cross-helicity to decline more slowly, while a proper implementation of the mixing terms can even lead to increased cross-helicities in the inner heliosphere. The model extension allows us to place the inner boundary of the simulations closer to the Sun, where we choose its location at 0.1 AU for future application to the Wang–Sheeley–Arge model. Here, we concentrate on effects on the turbulence evolution for transient events by injecting a coronal mass ejection (CME). We find that the steep gradients and shocks associated with these structures result in enhanced turbulence levels and reduced cross-helicity. Our results can now be used straightforwardly for studying the transport of charged energetic particles, where the elements of the diffusion tensor can now benefit from the self-consistently computed solar wind turbulence. Furthermore, we find that there is no strong back-reaction of the turbulence on the large-scale flow so that CME studies concentrating on the latter need not be extended to include turbulence transport effects.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2021

Atomic forces from Dirac-Kohn-Sham equations: Implementation in flexible (APW+lo/LAPW)+LO basis set

The atomic forces formulation based on the Dirac-Kohn-Sham equation and the flexible (APW+lo/LAPW)+LO basis set is presented here. The formulation was implemented in the code FlapwMBPT and allows a user to easily switch between different basis functions of the augmentation type (APW or LAPW) and between different kind of local orbitals. Similar to the work (Phys.Rev.B 91 (2015) 035105), the implementation takes into account small discontinuities of the wave functions, density, and potential at the muffin-tin sphere boundaries. Applications to the materials with strong relativistic effects, such as $\alpha$-Uranium, PuCoGa$_{5}$, and FePt, demonstrate robustness of the method. The comparison of the calculated forces with the ones obtained by numerical differentiation of free energy shows close agreement with deviations about 0.1% or less.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2021

SILIA: software implementation of a multi-channel, multi-frequency lock-in amplifier for spectroscopy and imaging applications

In this work, we describe a software implementation of a multi-channel, multi-frequency Lock-in Amplifier (SILIA) to extract modulated signals from noisy data distributed over multiple channels of arbitrary number and size. This software implementation emulates the functionality of a multi-channel, multi-frequency lock-in amplifier in a post-processing step following data acquisition. Unlike most traditional lock-in amplifiers, SILIA can work with any number of input channels and is especially useful to analyze data distributed over many channels. We demonstrate the versatility and performance for extracting weak signals in spectroscopy and fluorescence microscopy. We also discuss more general applications and exhibit a method to automatically estimate error from a lock-in result.

47 OTHER INSTRUMENTATION↗
DOE OSTI2024

Energy-dependent implementation of secondary electron emission models in continuum kinetic sheath simulations

The plasma-material interactions present in multiple fusion and propulsion concepts between the flow of plasma through a channel and a material wall drive the emission of secondary electrons. This emission is capable of altering the fundamental structure of the sheath region, significantly changing the expected particle fluxes to the wall. The emission spectrum is separated into two major energy regimes, a peak of elastically backscattered primary electrons at the incoming energy, and cold secondary electrons inelastically emitted directly from the material. The ability of continuum kinetic simulations to accurately represent the secondary electron emission is limited by relevant models being formulated in terms of monoenergetic particle interactions which cannot be applied directly to the discrete distribution function. As a result, rigorous implementation of energy-dependent physics is often neglected in favor of simplified, constant models. We present here a novel implementation of semi-empirical models in the boundary of continuum kinetic simulations which allows the full range of this emission to be accurately captured in physically-relevant regimes.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗