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DOE OSTI2023

Seismic Monitoring at the Farnsworth CO2-EOR Field Using Time-Lapse Elastic-Waveform Inversion of 3D-3C VSP Data

During the Development Phase of the U.S. Southwest Regional Partnership on Carbon Sequestration, supercritical CO2 was continuously injected into the deep oil-bearing Morrow B formation of the Farnsworth Unit in Texas for Enhanced Oil Recovery (EOR). The project injected approximately 94 kilotons of CO2 to study geologic carbon storage during CO2-EOR. A three-dimensional (3D) surface seismic dataset was acquired in 2013 to characterize the subsurface structures of the Farnsworth site. Following this data acquisition, the baseline and three time-lapse three-dimensional three-component (3D-3C) vertical seismic profiling (VSP) data were acquired at a narrower surface area surrounding the CO2 injection and oil/gas production wells between 2014 and 2017 for monitoring CO2 injection and migration. With these VSP datasets, we inverted for subsurface velocity models to quantitatively monitor the CO2 plume within the Morrow B formation. We first built 1D initial P-wave (Vp) and S-wave (Vs) velocity models by upscaling the sonic logs. We improved the deep region of the Vp and Vs models by incorporating the deep part of a migration velocity model derived from the 3D surface seismic data. We improved the shallow region of 3D Vp and Vs models using 3D traveltime tomography of first arrivals of VSP downgoing waves. We further improved the 3D baseline velocity models using elastic-waveform inversion (EWI) of the 3D baseline VSP upgoing data. Our advanced EWI method employs alternative tomographic and conventional gradients and total-variation-based regularization to ensure the high-fidelity updates of the 3D baseline Vp and Vs models. We then sequentially applied our 3D EWI method to the three time-lapse datasets to invert for spatiotemporal changes of Vp and Vs in the reservoir. Our inversion results reveal the volumetric changes of the time-lapse Vp and Vs models and show the evolution of the CO2 plume from the CO2 injection well to the oil/gas production wells.

42 ENGINEERING↗

DOE OSTI2022

Training neural networks using Metropolis Monte Carlo and an adaptive variant

Abstract We examine the zero-temperature Metropolis Monte Carlo (MC) algorithm as a tool for training a neural network by minimizing a loss function. We find that, as expected on theoretical grounds and shown empirically by other authors, Metropolis MC can train a neural net with an accuracy comparable to that of gradient descent (GD), if not necessarily as quickly. The Metropolis algorithm does not fail automatically when the number of parameters of a neural network is large. It can fail when a neural network’s structure or neuron activations are strongly heterogenous, and we introduce an adaptive Monte Carlo algorithm (aMC) to overcome these limitations. The intrinsic stochasticity and numerical stability of the MC method allow aMC to train deep neural networks and recurrent neural networks in which the gradient is too small or too large to allow training by GD. MC methods offer a complement to gradient-based methods for training neural networks, allowing access to a distinct set of network architectures and principles.

97 MATHEMATICS AND COMPUTING↗

DOE OSTI2018

Magnetic Properties of La-Doped ZnO(0001)–Zn Polar Surface with and without Vacancies: a First-Principle Study

The effects of La doping with and without vacancies on the magnetism of a ZnO(0001)–Zn polar surface were studied using the generalized gradient approximation + U (GGA + U) method of density functional theory to determine the magnetism source of La-doped ZnO. Results revealed that La doping with O vacancy did not cause ZnO ferromagnetism, but La-doped ZnO with Zn vacancy was ferromagnetic. The net magnetic moment was primarily related to the unpaired electron amount of the O 2p state and slightly modified by orbital and anomalous magnetic moments. The anomalous magnetic moment originated from the radiating magnetism moment via quantum electrodynamics and was confirmed to exist via theoretical calculations of magnetism. Formation energy showed that La doping easily generated Zn vacancies in ZnO, but magnetic quenching occurred when the ratio of La ions to Zn vacancies was 2:1. The unpaired O 2p electrons induced by Zn vacancies were the magnetism source of La-doped ZnO. Moreover, the Curie temperature of La-doped ZnO with Zn vacancy reached room temperature. Results showed that the ZnO(0001)–Zn polar surface can be utilized as the surface of ZnO-based diluted magnetic semiconductors because of its unipolarity.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗

DOE OSTI2019

Effects of Ag Doping and Point Defect on the Magnetism of ZnO

The magnetism sources and magnetic mechanism of Ag doping and point defect, which coexist in the presence of ZnO, are frequently controversial. To solve these problems, the effects of Ag doping and Zn or O vacancy on the magnetism of ZnO were investigated using geometry optimization and energy calculation according to the first-principles generalized gradient approximation + U (GGA+U) method of density functional theory. Results revealed that the system which Ag doping and Zn vacancy coexists in ZnO could achieve room-temperature ferromagnetism. This system had an extremely high spin polarization, which was advantageous for the spin electron injection sources applied in dilute magnetic semiconductors. Result also revealed that the magnetism of Zn{sub 14}AgO{sub 16} was caused by the electron hybrid coupling effects among the O-2p, Ag-4d, Ag-5s, and Zn-4s orbits. And these effects were produced by the hole carriers after complexes were formed by the Ag doping and Zn vacancy. With regard to the most stable structure of the ground state, all doping systems which Ag replacing Zn and O vacancy coexisted in ZnO and those which Ag replacing Zn, interstitial Ag, and O vacancy coexisted in ZnO were all non-magnetic. Thus, these doping systems were unsuitable for dilute magnetic semiconductors. By contrast, the doping systems of interstitial Ag and Zn vacancy were magnetic, although the magnetism was relatively weak, thus rendering such systems inapplicable as well.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗

DOE OSTI2012

Ethanol Addition for Enhancing Denitrification at the Uranium Mill Tailing Site in Monument Valley, AZ

Uranium mining and processing near Monument Valley, Arizona resulted in the formation of a large nitrate plume in a shallow alluvial aquifer. The results of prior field characterization studies indicate that the nitrate plume is undergoing a slow rate of attenuation via denitrification, and the results of bench-scale studies suggest that denitrification rates can potentially be increased by an order of magnitude with the addition of ethanol as a carbon substrate. The objective of the study was to investigate the potential of ethanol amendment for enhancing the natural denitrification occurring in the alluvial aquifer. Pilot tests were conducted using the single well, push-pull method and a natural-gradient test. The results showed that the concentration of nitrate decreased, while the concentration of nitrous oxide (a product of denitrification) increased. In addition, changes in aqueous concentrations of sulfate, iron, and manganese indicate the ethanol amendment effected a change in prevailing redox conditions. The results of compound-specific stable isotope analysis for nitrogen indicated that the nitrate concentration reductions were biologically mediated. Continued monitoring after completion of the pilot tests has shown that nitrate concentrations in the injection zone have remained at levels three orders of magnitude lower than the initial values, indicating that the impacts of the pilot tests have been sustained for several months.

11 NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗

DOE OSTI2023

Integrated path planning and control through proximal policy optimization for a marine current turbine

This paper presents an integrated path planning and tracking control framework for a marine current turbine (MCT), where the MCT is treated as an energy-harvesting autonomous underwater vehicle (AUV). Considering the ocean (space of action) is continuous, the proposed framework employs two modules to address path planning and path tracking enabled by the proximal policy optimization (PPO) algorithm, which is a policy gradient deep reinforcement learning (RL) method. Further, to enable fully autonomous operation in a stochastic oceanic environment, the proposed path planning seeks a primary objective of maximizing the harvested energy; then, the path tracking module is designed to minimize the tracking error and avoid collisions with static and dynamic obstacles. Using field-collected acoustic Doppler current profiler (ADCP) data, the performance of the proposed framework is evaluated. Comparative studies with baseline algorithms in three different scenarios of path planning, path tracking without an obstacle, and path tracking with collision avoidance verify the effectiveness of our proposed approach.

16 TIDAL AND WAVE POWER↗

DOE OSTI2011

Hierarchical Microstructures in CZT

Advanced characterization tools, such as electron backscatter diffraction and transmitted IR microscopy, are being applied to study critical microstructural features and orientation relations in as-grown CZT crystals to aid in understanding the relation between structure and properties in radiation detectors. Even carefully prepared single crystals of CZT contain regions of slight misorientation, Te-particles, and dislocation networks that must be understood for more accurate models of detector response. This paper describes initial research at PNNL into the hierarchy of microstructures observed in CZT grown via the vertical gradient freeze or vertical Bridgman method at PNNL and WSU.

46 INSTRUMENTATION RELATED TO NUCLEAR SCIENCE AND ↗

DOE OSTI2024

Exploration of the parameter space of quasisymmetric stellarator vacuum fields through adjoint optimisation

Optimising stellarators for quasisymmetry leads to strongly reduced collisional transport and energetic particle losses compared with unoptimised configurations. Although stellarators with precise quasisymmetry have been obtained in the past, it remains unclear how broad the parameter space is where good quasisymmetry may be achieved. We study the range of aspect ratios and rotational transform values for which stellarators with excellent quasisymmetry on the boundary can be obtained. A large number of Fourier harmonics is included in the boundary representation, which is made computationally tractable by the use of adjoint methods to enable fast gradient-based optimisation and by the direct optimisation of vacuum magnetic fields, which converge more robustly compared with solutions from magnetohydrostatics. Several novel configurations are presented, including stellarators with record levels of quasisymmetry on a surface, three field period quasiaxisymmetric stellarators with substantial magnetic shear, and compact quasisymmetric stellarators at low aspect ratios similar to tokamaks.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗

DOE OSTI2017

Seismic inversion of the solar entropy: setting a cat among the pigeons

The Sun is the most constrained and well-studied of all stars. As a consequence, the physical ingredients entering solar models are used as a reference to study all other stars observed in the Universe. However, our understanding of the solar structure is still imperfect, as illustrated by the current debate on the heavy element abundances in the Sun. Aims. We wish to provide additional information on the solar structure by carrying out structural inversions of a new physical quantity, a proxy of the entropy of the solar plasma which properties are very sensitive to the temperature gradient below the convective zone. Methods. We use new structural kernels to carry out direct inversions of an entropy proxy of the solar plasma and compare the solar structure to various standard solar models built using various opacity tables and chemical abundances. We also link our results to classical tests commonly found in the literature. Results. Our analysis allows us to probe more efficiently the uncertain regions of the solar models, just below the convective zone, paving the way for new in-depth analyses of the Sun taking into account additional physical uncertainties of solar models beyond the specific question of chemical abundances.

79 ASTRONOMY AND ASTROPHYSICS↗

DOE OSTI2011

Reducing turbulent transport in toroidal configurations via shaping

Recent progress in reducing turbulent transport in stellarators and tokamaks by 3D shaping using a stellarator optimization code in conjunction with a gyrokinetic code is presented. The original applications of the method focused on ion temperature gradient transport in a quasi-axisymmetric stellarator design. Here, an examination both of other turbulence channels and other starting configurations is initiated. It is found that the designs evolved for transport from ion temperature gradient turbulence also display reduced transport from other transport channels whose modes are also stabilized by improved curvature, such as electron temperature gradient and ballooning modes. The optimizer is also applied to evolving from a tokamak, finding appreciable turbulence reduction for these devices as well. From these studies, improved understanding is obtained of why the deformations found by the optimizer are beneficial, and these deformations are related to earlier theoretical work in both stellarators and tokamaks.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗

DOE OSTI2015

Radiopure ZnMoO{sub 4} scintillating bolometers for the LUMINEU double-beta experiment

The results of R&D of radiopure zinc molybdate (ZnMoO{sub 4}) based scintillating bolometers for the LUMINEU (Luminescent Underground Molybdenum Investigation for NEUtrino mass and nature) double-beta decay experiment are presented. A dedicated two-stage molybdenum purification technique (sublimation in vacuum and recrystallization from aqueous solutions) and an advanced directional solidification method (the low-thermal-gradient Czochralski technique) were utilized to produce high optical quality large mass (∼1 kg) ZnMoO{sub 4} crystal boules and first {sup 100}Mo (99.5%) enriched Zn{sup 100}MoO{sub 4} crystal scintillator (mass of ∼0.2 kg). Scintillating bolometers based on ZnMoO{sub 4} (≈ 0.33 kg) and Zn{sup 100}MoO{sub 4} (≈ 0.06 kg) scintillation elements and high purity Ge wafers were tested in the EDELWEISS set-up at the Modane Underground Laboratory (France). Long term low temperature tests demonstrate excellent detectors’ performance and effectiveness of the purification and solidification procedures for the achievement of high radiopurity of the material, in particular with a bulk activity of {sup 228}Th and {sup 226}Ra below 4 µBq/kg. The adopted protocol was used to produce for the first time a large volume Zn{sup 100}MoO{sub 4} crystal scintillator (mass of ∼1.4 kg, {sup 100}Mo enrichment is 99.5%) to search for neutrinoless double-beta decay of {sup 100}Mo in the framework of the LUMINEU project.

46 INSTRUMENTATION RELATED TO NUCLEAR SCIENCE AND ↗

DOE OSTI2015

Interactions between water and 1-butyl-1-methylpyrrolidinium ionic liquids

We report experimental results on the diffusivity of water in two ionic liquids obtained using the pulsed-gradient spin-echo NMR method. Both ionic liquids have the same cation, 1-butyl-1-methylpyrrolidinium, but different trifluoromethyl-containing anions. One has a strongly hydrophobic anion, bis(trifluoromethylsulfonyl)amide, while the second has a hydrophilic anion, trifluoromethylsulfonate. Transport of water in these ionic liquids is much faster than would be predicted from hydrodynamic laws, indicating that the neutral water molecules experience a very different friction than the anions and cations at the molecular level. Temperature-dependent viscosities, conductivities, and densities are reported as a function of water concentration to further analyze the properties of the ionic liquid-water mixtures. These results on the properties of water in ionic liquids should be of interest to researchers in diverse areas ranging from separations, solubilizing biomass and energy technologies.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2022

Current advances on Talbot–Lau x-ray imaging diagnostics for high energy density experiments (invited)

Talbot–Lau x-ray interferometry is a refraction-based diagnostic that can map electron density gradients through phase-contrast methods. The Talbot–Lau x-ray deflectometry (TXD) diagnostics have been deployed in several high energy density experiments. To improve diagnostic performance, a monochromatic TXD was implemented on the Multi-Tera Watt (MTW) laser using 8 keV multilayer mirrors (Δθ/θ = 4.5%-5.6%). Copper foil and wire targets were irradiated at 10 14 –10 15 W/cm 2 . Laser pulse length (~10 to 80 ps) and backlighter target configurations were explored in the context of Moiré fringe contrast and spatial resolution. Foil and wire targets delivered increased contrast <30%. The best spatial resolution (<6 μm) was measured for foils irradiated 80° from the surface. Further TXD diagnostic capability enhancement was achieved through the development of advanced data postprocessing tools. The Talbot Interferometry Analysis (TIA) code enabled x-ray refraction measurements from the MTW monochromatic TXD. Additionally, phase, attenuation, and dark-field maps of an ablating x-pinch load were retrieved through TXD. The images show a dense wire core of ~60 μm diameter surrounded by low-density material of ~40 μm thickness with an outer diameter ratio of ~2.3. Attenuation at 8 keV was measured at ~20% for the dense core and ~10% for the low-density material. Instrumental and experimental limitations for monochromatic TXD diagnostics are presented. Enhanced postprocessing capabilities enabled by TIA are demonstrated in the context of high-intensity laser and pulsed power experimental data analysis. Significant advances in TXD diagnostic capabilities are presented. Furthermore, these results inform future diagnostic technique upgrades that will improve the accuracy of plasma characterization through TXD.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗

DOE OSTI2025

Spatially resolved measurements of plasma ion velocity distributions in a dipole magnetic field

The equilibrium flows of a plasma discharge in a dipole magnetic field are a topic of interest in low temperature plasma physics. Experimentalists typically rely on probe-based and line-integrated diagnostic techniques in these environments to describe plasma behavior. Presented here are measurements of argon ion dynamics with laser induced fluorescence techniques to provide insight into plasma dynamics in dipole magnetic fields with nonperturbative, spatially localized measurements. Simulation results from a Lagrangian approach to track particle orbits are compared to measured density profiles and provide evidence to support the mechanism distinguishing experimental configurations is the initial approach of particles. Applying a negative DC bias to the magnet induces strong E×B flows around the magnet, even exceeding the ion acoustic speed as measured far from the magnet. A strong enough bias also produces two distinct ion populations and provides a method for controlling the density gradient on the equator.

McLaughlin, Jacob W. (ORCID:0000000152661888)↗

DOE OSTI2023

Sparse adaptive basis set methods for solution of the time dependent Schrodinger equation

Scalable numerical solutions to the time dependent Schrodinger equation remain an outstanding goal in theoretical chemistry. Here we present a method which utilises recent breakthroughs in signal processing to consistently adapt a dictionary of basis functions to the dynamics of the system. Further, we show that for two low-dimensional model problems the size of the basis set does not grow quickly with time and appears only weakly dependent on dimensionality. The generality of this finding remains to be seen. The method primarily uses energies and gradients of the potential, opening the possibility for its use in on-the-fly ab initio quantum wavepacket dynamics.

74 ATOMIC AND MOLECULAR PHYSICS↗

DOE OSTI2011

HOW WELL CAN WE MEASURE THE INTRINSIC VELOCITY DISPERSION OF DISTANT DISK GALAXIES?

The kinematics of distant galaxies from z = 0.1 to z > 2 play a key role in our understanding of galaxy evolution from early times to the present. One of the important parameters is the intrinsic, or local, velocity dispersion of a galaxy, which allows one to quantify the degree of non-circular motions such as pressure support. However, this is difficult to measure because the observed dispersion includes the effects of (often severe) beam smearing on the velocity gradient. Here we investigate four methods of measuring the dispersion that have been used in the literature, to assess their effectiveness at recovering the intrinsic dispersion. We discuss the biases inherent in each method, and apply them to model disk galaxies in order to determine which methods yield meaningful quantities and under what conditions. All the mean-weighted dispersion estimators are affected by (residual) beam smearing. In contrast, the dispersion recovered by fitting a spatially and spectrally convolved disk model to the data is unbiased by the beam smearing it is trying to compensate. Because of this, and because the bias it does exhibit depends only on the signal-to-noise ratio (S/N), it can be considered reliable. However, at very low S/N, all methods should be used with caution.

79 ASTRONOMY AND ASTROPHYSICS↗

DOE OSTI2012

NGC 4656UV: A UV-SELECTED TIDAL DWARF GALAXY CANDIDATE

We report the discovery of a UV-bright tidal dwarf galaxy (TDG) candidate in the NGC 4631/4656 galaxy group, which we designate NGC 4656UV. Using survey and archival data spanning from 1.4 GHz to the ultraviolet, we investigate the gas kinematics and stellar properties of this system. The H I morphologies of NGC 4656UV and its parent galaxy NGC 4656 are extremely disturbed, with significant amounts of counterrotating and extraplanar gas. From UV-FIR photometry, computed using a new method to correct for surface gradients on faint objects, we find that NGC 4656UV has no significant dust opacity and a blue spectral energy distribution. We compute a star formation rate of 0.027 M{sub Sun} yr{sup -1} from the far-ultraviolet flux and measure a total H I mass of 3.8 Multiplication-Sign 10{sup 8} M{sub Sun} for the object. Evolutionary synthesis modeling indicates that NGC 4656UV is a low-metallicity system whose only major burst of star formation occurred within the last {approx}260-290 Myr. The age of the stellar population is consistent with a rough timescale for a recent tidal interaction between NGC 4656 and NGC 4631, although we discuss the true nature of the object-whether it is tidal or pre-existing in origin-in the context of its metallicity being a factor of 10 lower than its parent galaxy. We estimate that NGC 4656UV is either marginally bound or unbound. If bound, it contains relatively low amounts of dark matter. The abundance of archival data allows for a deeper investigation into this dynamic system than is currently possible for most TDG candidates.

79 ASTRONOMY AND ASTROPHYSICS↗

DOE OSTI2022

Estimating cluster masses from SDSS multiband images with transfer learning

ABSTRACT The total masses of galaxy clusters characterize many aspects of astrophysics and the underlying cosmology. It is crucial to obtain reliable and accurate mass estimates for numerous galaxy clusters over a wide range of redshifts and mass scales. We present a transfer-learning approach to estimate cluster masses using the ugriz-band images in the SDSS Data Release 12. The target masses are derived from X-ray or SZ measurements that are only available for a small subset of the clusters. We designed a semisupervised deep learning model consisting of two convolutional neural networks. In the first network, a feature extractor is trained to classify the SDSS photometric bands. The second network takes the previously trained features as inputs to estimate their total masses. The training and testing processes in this work depend purely on real observational data. Our algorithm reaches a mean absolute error (MAE) of 0.232 dex on average and 0.214 dex for the best fold. The performance is comparable to that given by redMaPPer, 0.192 dex. We have further applied a joint integrated gradient and class activation mapping method to interpret such a two-step neural network. The performance of our algorithm is likely to improve as the size of training data set increases. This proof-of-concept experiment demonstrates the potential of deep learning in maximizing the scientific return of the current and future large cluster surveys.

46 INSTRUMENTATION RELATED TO NUCLEAR SCIENCE AND ↗