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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 145 records · Page 8
All sourcesNASA NTRSDOE OSTI
DOE OSTI2022

The effect of saturated thermal conduction on clouds in a hot plasma

We numerically investigate the internal evolution of multiphase clouds, which are at rest with respect to an ambient, highly ionized medium (HIM) representing the hot component of the circumgalactic medium. Time-dependent saturated thermal conduction and its implications like condensation rates and mixing efficiency are assessed in multiphase clouds. Our simulations are carried out by using the adaptive mesh refinement code FLASH. The model clouds are initially in both hydrostatic and thermal equilibrium and are in pressure balance with the HIM. Thus, they have steep gradients in both temperature and density at the interface to HIM leading to non-negligible thermal conduction. Several physical processes are considered numerically or semi-analytically: thermal conduction, radiative cooling and external heating of gas, self-gravity, mass diffusion, and dissociation of molecules and ionization of atoms. It turns out that saturated thermal conduction triggers a continuous condensation irrespective of cloud mass. Dynamical interactions with ambient HIM all relate to the radial density gradient in the clouds: (1) mass flux due to condensation is the higher the more homogeneous the clouds are; (2) mixing of condensed gas with cloud gas is easier in low-mass clouds, because of their shallower radial density gradient; and thus (3) accreted gas is distributed more efficiently. A distinct and sub-structured transition zone forms at the interface between cloud and HIM, which starts at smaller radii and is much narrower as deduced from analytical theory.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2020

A Hybrid Gradient Method to Designing Bayesian Experiments for Implicit Models

Bayesian experimental design (BED) aims at designing an experiment to maximize the information gathering from the collected data. The optimal design is usually achieved by maximizing the mutual information (MI) between the data and the model parameters. When the analytical expression of the MI is unavailable, e.g.,having implicit models with intractable data distributions, a neural network-based lower bound of the MI was recently proposed and a gradient ascent method was used to maximize the lower bound [1]. However, the approach in [1] requires a pathwise sampling path to compute the gradient of the MI lower bound with respect to the design variables, and such a pathwise sampling path is usually inaccessible for implicit models. In this work, we propose a hybrid gradient approach that leverages recent advances in variational MI estimator and evolution strategies (ES)combined with black-box stochastic gradient ascent (SGA) to maximize the MI lower bound. This allows the design process to be achieved through a unified scalable procedure for implicit models without sampling path gradients. Several experiments demonstrate that our approach significantly improves the scalability of BED for implicit models in high-dimensional design space.

Zhang, Jiaxin↗
DOE OSTI2023

Computational diagnostics for flame acceleration and transition to detonation in a hydrogen/air mixture

A new computational diagnostic method for pressure-induced compressibility is proposed by projecting its local contribution to the chemical explosive mode (CEM) in the chemical explosive mode analysis (CEMA) framework. The new method is validated for the study of detonation development during the deflagration-to-detonation transition (DDT) process. The flame characteristics are identified through the quantification of individual CEM contributions of chemical reaction, diffusion, and pressure-induced compressibility. Numerical simulations are performed to investigate the DDT processes in a stoichiometric hydrogen-air mixture. A Godunov algorithm, fifth-order in space, and third-order in time are used to solve the fully compressible Navier-Stokes equations on a dynamically adapting mesh. A single-step, calibrated chemical diffusive model (CDM) described by Arrhenius kinetics is used for energy release and conservation between the fuel and the product. The new diagnostic method is first applied to onedimensional (1D) canonical flame configurations followed by two-dimensional (2D) simulations of DDT in an obstructed channel where different detonation initiation scenarios are examined using the new CEMA projection formulation. Detailed examinations of the idealized configuration of detonation initiation through shock focusing mechanism at a flame front are also studied using the new formulation. A comparison of the currently proposed CEMA projection and the original formulation by the authors suggests that including the pressure-induced compressibility is essential for the use of CEMA in DDT process. The results also show that the new formulation of CEMA projection can successively capture the detonation initiation through either a gradient mechanism or a direct initiation mechanism, and therefore can be used as an effective local analytical tool for the computational diagnostics of detonation initiation in a DDT process. It was found that detonation development is characterized by a strong contribution of chemistry role to the CEM which is pivotal to the initiation of detonation. The role of compressibility is found enhanced at the edge of the detonation front where diffusion was found to have minimal effects on detonation development.

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

Hyperspectral Detection of the Fluorescence Shift between Chirality-Sorted Empty and Water-Filled Single-Wall Carbon Nanotube Enantiomers

Single-wall carbon nanotubes (SWCNTs) have extraordinary electronic and optical properties that depend strongly on their exact chiral structure and their interaction with their inner and outer environment. The fluorescence (PL) of semiconducting SWCNTs, for instance, will shift depending on the molecules with which the SWCNT’s hollow core is filled. These interaction-induced shifts are challenging to resolve on the ensemble level in samples containing a mixture of different filling contents due to the relatively large inhomogeneous line width of the ensemble SWCNT PL compared to the size of these shifts. To circumvent this inhomogeneous broadening, single-tube spectroscopy and hyperspectral imaging are often applied, which until now required time-consuming statistical studies. Here, we present hyperspectral PL microscopy combined with automated SWCNT segmenting based on either principal component analysis or a convolutional neural network, capable of both spatially and spectrally resolving the PL along the length of many individual SWCNTs at the same time and automatically fitting peak positions and line widths of individual SWCNTs. The methodology is demonstrated by accurately determining the emission shifts and line widths of thousands of left- and right-handed empty and water-filled SWCNTs coated with a chiral surfactant, resulting in four statistical distributions which cannot be resolved in ensemble spectroscopy of unsorted samples. The results demonstrate a robust method to quickly probe ensemble properties with single-enantiomer spectral resolution. Moreover, it promises to be an absolute quantitative method to characterize the relative abundances of SWCNTs with different handedness or filling content in macroscopic samples, simply by counting individual species.

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

Domain wall diode based on functionally graded Dzyaloshinskii–Moriya interaction

In this work, we present a general approach for studying the dynamics of domain walls in biaxial ferromagnetic stripes with functionally graded Dzyaloshinskii–Moriya interaction (DMI). By engineering the spatial profile of the DMI parameter we propose the concept of a diode, which implements filtering of domain walls of certain topological charge and helicity. We base our study on phenomenological Landau–Lifshitz–Gilbert equations with additional Zhang–Li spin-transfer terms using a collective variable approach. In the effective equations of motion the gradients of DMI play the role of a driving force which competes with current driving. All analytical predictions are confirmed by numerical simulations.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Verification of local electrostatic gyrokinetic simulation of driftwave instability in field-reversed configuration

Local linear simulations of ion temperature gradient (ITG) instabilities using a gyrokinetic particle code GKD1D have been verified by comparing with the analytic dispersion relation in the slab geometry and by benchmarking with a global gyrokinetic code GTC-X in a realistic field-reversed configuration (FRC). Results of ITG simulations using either adiabatic or kinetic electrons exhibit excellent agreements between the two codes for linear frequencies, growth rates, and mode structures. The ITG modes in the FRC scrape-off layer region are mostly dominated by the poloidal m = 1 harmonic. Kinetic electrons enhance the subdominant m = 2 harmonic and the even parity dominates the ITG mode structure. Kinetic electrons increase the growth rates for the low-n modes, but decrease the growth rates for the high-n modes.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2021

Ascending Columns, WTG, and Convective Aggregation

Analytic solutions are derived for a convecting atmosphere with mean ascent using a zero-buoyancy bulk-plume approximation for moist convection. It has been suggested that such solutions should serve as a model for the relationship between humidity, instability, and precipitation in the tropics, but it is shown here that this interpretation is incompatible with the observed weak temperature gradient (WTG). Instead, the solutions can be used to understand the atmospheric state averaged over all tropical convecting regions. Further, using the analytic solutions in this way, they predict the changes in humidity, instability, and precipitation as a function of the size of the moist patch in a convectively aggregated state.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2020

Interactions Between Microturbulence and Magnetohydrodynamic Instabilities in Magnetized Plasmas (Final Technical Report)

This document details the work accomplished during the period 04/15/2012-01/31/2020 for the collaborative project “Interactions Between Microturbulence and Magnetohydrodynamic Instabilities in Magnetized Plasmas,” and serves as the final report on the University of California, San Diego part of this collaborative project for Department of Energy Office of Science - Fusion Energy Sciences Grant No. DE- SC0007783. This project focused on the development of analytic and computational tools, seeking to better understand the mutual interactions between small-scale temperature-gradient driven microturbulence and macroscopic magnetohydrodynamic (MHD) instabilities, particularly tearing modes, in magnetically confined plasmas relevant for the generation of fusion energy. This project advanced understanding through numerical simulations of different sets of model equations, corresponding to different microturbulence instabilities. Questions addressed included how the magnitudes, spatial structures, and scaling's of turbulent forcing's and drags impact magnetic island dynamics, as well as quantifying the “region of influence” of an island on the microturbulence dynamics. A key finding of the project is that the microturbulence fluctuations and associated cross-field particle and energy fluxes exhibit spatial asymmetries for sufficiently large islands. The results have improved our fundamental understanding of plasma dynamics, motivated new experimental investigations, and will help inform future fusion predictive modeling efforts.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2024

Transport coefficient sensitivities in a semi-analytic model for magnetized liner inertial fusion

Performance of magnetized liner inertial fusion (MagLIF) experiments is highly dependent on transport processes including magnetized heat flows and magnetic flux losses. Magnetohydrodynamic simulations used to model these experiments require a choice of model for the transport coefficients, which are the constants of proportionality relating driving terms, such as temperature gradients and currents, to the associated heat and magnetic field transport. The coefficients have been the subject of repeated recalculation using various methods throughout the years. Using a semi-analytic MagLIF model, we compare models for the transport coefficients. The choice of model modifies magnetic-flux losses caused by the Nernst thermoelectric effect and thermal conduction losses. We present simulated results from parameter scans conducted in order to compare the effects of the different models on parameters of interest in MagLIF. In some regions of parameter space, discrepancies of up to 38% are found in integrated quantities like the fusion yield. These results may serve as a guide for experimental validation of the various models, particularly as laser preheat energies and initial axial field strengths are increased on MagLIF experiments.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2024

FLOWERS AEP: An Analytical Model for Wind Farm Layout Optimization

Annual energy production (AEP) is commonly used in objective functions for wind farm layout optimization. AEP is proportional to wind farm power production integrated over an annual distribution of free-stream wind conditions. Physics-based estimates of wind farm power production typically rely on low-fidelity engineering wake models that approximate the steady-state wind farm flow field. AEP estimates are then obtained by performing independent simulations for discrete wind conditions and using rectangular quadrature to account for each condition's expected frequency of occurrence. Depending on the number of simulated discrete wind conditions, this numerical integral could be hampered by poor accuracy or high computational costs. The FLOWERS AEP model instead poses an analytical integral of the engineering wake model over the variable wind conditions, yielding a closed-form, analytical function for wind farm AEP. This paper derives the analytical functions for FLOWERS AEP and its derivatives with respect to turbine position, which are useful for gradient-based wind farm layout optimization, in nondimensional form. We then analyze the benefits of the FLOWERS AEP model over conventional reference models, focusing on its low cost, adequate wake loss predictions, and smooth design space. Although the FLOWERS approach is found to predict the exact value of AEP with some error relative to the reference model (within 14% on average), it dramatically reduces computation time by an order of magnitude, produces a qualitatively similar design space at relatively low resolution, and yields comparable optimal layouts. This significant speed improvement is critical in layout optimization applications, where determining an optimal layout in an efficient manner is more important than precise AEP prediction.

17 WIND ENERGY↗
DOE OSTI2022

A Theory for the Response of Tropical Moist Convection to Mechanical Orographic Forcing

Abstract Spatial patterns of tropical rainfall are strongly influenced by mountains. Although theories for precipitation induced by convectively stable upslope ascent exist for the midlatitudes, these do not represent the interaction of moist convection with orographic forcing. Here, we present a theory for convective precipitation produced by the mechanical interaction of a tropical ridge with a basic-state horizontal wind. Deviations from this basic state are represented as the sum of a “dry” perturbation, due to the stationary orographic gravity wave, and a “moist” perturbation that carries the convective response. The moist component dynamics are subject to the weak temperature gradient approximation; they are forced by the dry mode’s influence on lower-tropospheric moisture and temperature. Analytical solutions provide estimates of the precipitation distribution, including peak precipitation, upstream extent, and rain shadow extent. The theory can be used with several degrees of complexity depending on the technique used to compute the dry mode, which can be drawn from linear mountain wave theory or full numerical simulations. To evaluate the theory, we use a set of convection-permitting simulations with a flow-perpendicular ridge in a long channel. The theory makes a good prediction for the cross-slope precipitation profile, indicating that the organization of convective rain by orography can be quantitatively understood by considering the effect of stationary orographic gravity waves on a lower-tropospheric convective quasi-equilibrium state.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2023

Genomes to ecosystem function: Targeting critical knowledge gaps in methanogenesis and translation to updated global biogeochemical models

Natural freshwater temperate wetland systems currently represent the largest natural source of atmospheric methane, but are relatively understudied using systems biology tools (e.g. meta-omics) compared to other high producing methane systems (e.g. peat, tropical, or reconstructed wetlands). Using field investigations at the NOAA operated sentinel site on Lake Erie, methane producing activities and responses to geochemical conditions will be determined along seasonal and spatial gradients (Objective 1). Here, a combination of high-throughput activity and gas measurements, combined with high-resolution systems biology and analytical methods, will provide in depth knowledge of the microbiological, chemical, and physical constraints on methane production in wetlands. Using laboratory microcosms, the formation of anoxic microsites and their capacity to facilitate methane production in wetland soils will be simulated (Objective 2). This objective will validate the findings from the field investigations, offering a more controlled environment for teasing out the role of different yet interrelated variables. Lastly, these field and laboratory data will be used for multi-scale, process-level evaluation of an ecosystem biogeochemical model that accommodates these newly identified processes and parameterizes representation of these processes along relevant environmental gradients (Objective 3).This research will identify multiple interacting geochemical, ecological, and metabolic constraints that are poorly understood, oversimplified, or missing in global biogeochemical methane models. This proposal targets the role of oxygen limitation on methane processes in soil domains, to improve reactive transport models of microbial carbon cycling across terrestrial-aquatic soils and generate data on nutrient cycling activities in Great Lake wetlands. This information could provide new insights into the microbial controllers of Lake Erie eutrophication.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2026

Analytic model for neutral penetration and plasma fueling

Neutral atoms recycled from wall interaction interact with confined plasma, thereby refuelling it, most strongly in the region closest to the wall. This occurs near the X-point in diverted configurations, or else near the wall itself in limited configurations. A progression of analytic models is developed for neutral density in the vicinity of a planar or linear source in an ionising domain. First-principles neutral transport simulations with DEGAS2 are used throughout to test the validity and limits of the model when using equivalent sources. The model is further generalised for strong plasma gradients or the inclusion of charge exchange. An important part of the problem of neutral fuelling from recycling is thereby isolated and solved with a closed-form analytic model. A key finding is that charge exchange with the confined plasma can be significantly simplified with a reasonable sacrifice of accuracy by treating it as a loss. The several assumptions inherent to the model (and the simulations with which it is compared) can be adapted according to the particular behaviour of neutrals in the divertor and the manner in which they cross the separatrix.

fusion plasma↗
DOE OSTI2024

Self‐Consistent Convolutional Density Functional Approximations: Application to Adsorption at Metal Surfaces

The exchange-correlation (XC) functional in density functional theory is used to approximate multi-electron interactions. A plethora of different functionals are available, but nearly all are based on the hierarchy of inputs commonly referred to as “Jacob's ladder.” This paper introduces an approach to construct XC functionals with inputs from convolutions of arbitrary kernels with the electron density, providing a route to move beyond Jacob's ladder. We derive the variational derivative of these functionals, showing consistency with the generalized gradient approximation (GGA), and provide equations for variational derivatives based on multipole features from convolutional kernels. A proof-of-concept functional, PBEq, which generalizes the PBEα framework with mathematical equation being a spatially-resolved function of the monopole of the electron density, is presented and implemented. It allows a single functional to use different GGAs at different spatial points in a system, while obeying PBE constraints. Analysis of the results underlines the importance of error cancellation and the XC potential in data-driven functional design. After testing on small molecules, bulk metals, and surface catalysts, the results indicate that this approach is a promising route to simultaneously optimize multiple properties of interest.

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

Emergence of a nocturnal low-level jet from a broad baroclinic zone

An analytical model is presented for the generation of a Blackadar-like nocturnal low-level jet in a broad baroclinic zone. The flow is forced from below (flat ground) by a surface buoyancy gradient and from above (free atmosphere) by a constant pressure gradient force. Diurnally-varying mixing coefficients are specified to increase abruptly at sunrise and decrease abruptly at sunset. With attention restricted to a surface buoyancy that varies linearly with a horizontal coordinate, the Boussinesq-approximated equations of motion, thermal energy, and mass conservation reduce to a system of one-dimensional equations that can be solved analytically. Sensitivity tests with southerly jets suggest that (i) stronger jets are associated with larger decreases of the eddy viscosity at sunset (as in Blackadar theory), (ii) the nighttime surface buoyancy gradient has little impact on jet strength, and (iii) for pure baroclinic forcing (no free-atmosphere geostrophic wind), the nighttime eddy diffusivity has little impact on jet strength, but the daytime eddy diffusivity is very important and has a larger impact than the daytime eddy viscosity. The model was applied to a jet that developed in fair weather conditions over the Great Plains from southern Texas to northern South Dakota on 1 May 2020. The ECMWF Reanalysis v5 (ERA5) for the afternoon prior to jet formation showed that a broad north-south-oriented baroclinic zone covered much of the region. The peak model-predicted winds were in good agreement with ERA5 winds and lidar data from the Atmospheric Radiation Measurement (ARM) Southern Great Plains (SGP) central facility in north-central Oklahoma.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2020

A step in the direction of resolving the paradox of Perdew–Zunger self-interaction correction. II. Gauge consistency of the energy density at three levels of approximation

The Perdew-Zunger(PZ) self-interaction correction (SIC) was designed to correct the one-electron limit of any approximate density functional for the exchange-correlation (xc) energy, while yielding no correction to the exact functional. Unfortunately, it spoils the slowly-varying-in-space limits of the uncorrected approximate functionals, where those functionals are right by construction. The right limits can be restored by locally scaling down the energy density of the PZ SIC in many-electron regions, but then a spurious correction to the exact functional would be found unless the self-Hartree and exact self-xc terms of the PZ SIC energy density were expressed in the same gauge. Only the local density approximation satisfies the same-gauge condition for the energy density, which explains why the recent local-scaling SIC (LSIC) is found here to work excellently for atoms and molecules only with this basic approximation, and not with the more advanced generalized gradient approximations (GGAs) and meta-GGAs, which lose the Hartree gauge via simplifying integrations by parts. The transformation of energy density that achieves the Hartree gauge for the exact xc functional can also be applied to approximate functionals. Doing so leads to a simple scaled-down self-interaction (sdSIC) correction that is typically much more accurate than PZ SIC in tests for many molecular properties (including equilibrium bond lengths). The present work shows unambiguously that the largest errors of PZ SIC applied to standard functionals at three levels of approximation can be removed by restoring their correct slowlyvarying- density limits. Here, it also confirms the relevance of these limits to atoms and molecules.

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

MCML: Combining physical constraints with experimental data for a multi-purpose meta-generalized gradient approximation

The predictive power of density functional theory for materials properties can be improved without increasing the overall computational complexity by extending the generalized gradient approximation (GGA) for electronic exchange and correlation to density functionals depending on the electronic kinetic energy density in addition to the charge density and its gradient, resulting in a meta-GGA. Here, we propose an empirical meta-GGA model that is based both on physical constraints and on experimental and quantum chemistry reference data. Overall, the resulting optimized meta-GGA MCML yields improved surface and gas phase reaction energetics without sacrificing the accuracy of bulk property predictions of existing meta-GGA approaches.

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

Analytic evaluation of energy first derivatives for spin–orbit coupled-cluster singles and doubles augmented with noniterative triples method: General formulation and an implementation for first-order properties

The paper reports a formulation of analytic energy first derivatives for the coupled-cluster singles and doubles augmented with noniterative triples [CCSD(T)] method with spin–orbit coupling included at the orbital level and an implementation for evaluation of first-order properties. Here, the new development extends the applicability of relativistic coupled cluster methods for heavy-element chemistry and spectroscopy. Benchmark calculations of first-order properties including dipole moments and electric-field gradients using the corresponding exact two-component property integrals are presented for heavy-element containing molecules to demonstrate the usefulness of the present analytic scheme.

97 MATHEMATICS AND COMPUTING↗