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DOE OSTI2015

Using ASCEM Modeling and Visualization to Inform Stakeholders of Contaminant Plume Evolution and Remediation Efficacy at F-Basin Savannah River, SC – 15156

Communication with stakeholders, regulatory agencies, and the public is an essential part of implementing different remediation and monitoring activities, and developing site closure strategies at contaminated sites. Modeling of contaminant plume evolution plays a critical role in estimating the benefit, cost, and risk of particular options. At the same time, effective visualization of monitoring data and modeling results are particularly important for conveying the significance of the results and observations. In this paper, we present the results of the Advanced Simulation Capability for Environmental Management (ASCEM) project, including the discussion of the capabilities of newly developed ASCEM software package, along with its application to the F-Area Seepage Basins located in the U.S. Department of Energy Savannah River Site (SRS). ASCEM software includes state-of-the-art numerical methods for simulating complex flow and reactive transport, as well as various toolsets such as a graphical user interface (GUI), visualization, data management, uncertainty quantification, and parameter estimation. Using this software, we have developed an advanced visualization of tritium plume migration coupled with a data management system, and simulated a three-dimensional model of flow and plume evolution on a high-performance computing platform. We evaluated the effect of engineered flow barriers on a nonreactive tritium plume, through advanced plume visualization and modeling of tritium plume migration. In addition, we developed a geochemical reaction network to describe complex geochemical processes at the site, and evaluated the impact of coupled hydrological and geochemical heterogeneity. These results are expected to support SRS’s monitoring activities and operational decisions.

12 MANAGEMENT OF RADIOACTIVE AND NON-RADIOACTIVE W↗

DOE OSTI2021

Multi-device Studies of Pedestal Physics and Confinement in the I-mode Regime

This paper describes joint ITPA studies of the I-mode regime, which features an edge thermal barrier but with L-mode-like particle and impurity transport, and without ELMs. The regime has been demonstrated on Alcator C-Mod, ASDEX Upgrade and DIII-D tokamaks, over a wide range of device parameters and pedestal conditions, including low collisionality. Access to I-mode is independent of heating method (neutral beam injection, ICRH and/or ECRH). Normalized energy confinement H98y,2 ≥ 1 has been achieved for a range of 3≤q95≤4.9 and scales favourably with power. Changes in turbulence in the pedestal region accompany the transition from L-mode to I-mode. The L-I threshold increases with plasma density and current, and with device size, but weakly with BT. The upper limit of power for I-modes increases with toroidal field, and is largest on Alcator C-Mod at B > 5 T. Issues for extrapolation to ITER and other future fusion devices are discussed.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗

DOE OSTI2012

Visual Data Analysis as an Integral Part of Environmental Management

The U.S. Department of Energy's (DOE) Office of Environmental Management (DOE/EM) currently supports an effort to understand and predict the fate of nuclear contaminants and their transport in natural and engineered systems. Geologists, hydrologists, physicists and computer scientists are working together to create models of existing nuclear waste sites, to simulate their behavior and to extrapolate it into the future. We use visualization as an integral part in each step of this process. In the first step, visualization is used to verify model setup and to estimate critical parameters. High-performance computing simulations of contaminant transport produces massive amounts of data, which is then analyzed using visualization software specifically designed for parallel processing of large amounts of structured and unstructured data. Finally, simulation results are validated by comparing simulation results to measured current and historical field data. We describe in this article how visual analysis is used as an integral part of the decision-making process in the planning of ongoing and future treatment options for the contaminated nuclear waste sites. Lessons learned from visually analyzing our large-scale simulation runs will also have an impact on deciding on treatment measures for other contaminated sites.

54 ENVIRONMENTAL SCIENCES↗

DOE OSTI2018

First-Principle Study of the Electronic and Magnetic Properties of Nd{sub 1−x}La{sub x}FeSi Alloys (x = 0, 0.25, 0.50, 0.75, and 1)

The structural, electronic, and magnetic properties of Nd{sub 1−x}La{sub x}FeSi (x = 0, 0.25, 0.50, 0.75, and 1) alloys are investigated based on the first-principle density functional theory by using the full-potential linear muffin-tin orbital (FP-LMTO) method. The exchange-correlation potential is treated with local density approximation (LDA). In addition, to treat localization of 4f-electrons properly, the LDA + U approach (where U is the Hubbard correlation term) is also employed. The calculated structural, electronic, and magnetic properties of these alloys within LDA and LDA + U approaches are compared. The calculated lattice constants of these alloys as a function of x within the LDA + U approach are in the best agreement with linear Vegard’s rule. Most importantly, we focus on the magnetic properties of these alloys and find that the magnetic interaction between Nd atoms is the Rudermen-Kittel-Kasuya-Yosida (RKKY) interaction type. Iron does not carry magnetic moment in these alloys and has just an induced small magnetic moment from Nd atoms.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗

DOE OSTI2020

Gap-filled water quality, Normalized Differenced Vegetation Index, total nitrogen (nitrate and ammonia) deposition, and land cover data trends for the Continental United States

The purpose of this work was to quantify trends in water quality, total nitrogen deposition, vegetation, and land-use trends for the Continental United States (CONUS). This dataset contains gap-filled daily and yearly in-stream carbon (C) and nitrogen (N) concentrations, discharge, and calculated exports from United States Geological Survey (USGS) National Water Information System (NWIS) stations across the United States of six different nitrogen parameters (Supplementary Table A1), one carbon parameter, and temperature (USGS, 2016, 2018) (https://waterdata.usgs.gov/nwis). The final water quality dataset is merged with the normalized differenced vegetation index (NDVI), total deposition (TDEP), landcover, and elevation datasets. All data are available at the CONUS scale as well as at the scale of hydrologic unit codes: (HUC) HUC8, HUC6, HUC4, and HUC2 watersheds. There are two zip files associated with this data package. I split the data into two equal sized zip files to comply with the data size limits, however the datasets are the same within each zip file. All data files can be read in directly into the R software.

54 ENVIRONMENTAL SCIENCES↗

NASA NTRS2020

Global Aerodynamic Modeling Using Automated Local Model Networks in Real Time

A novel method is presented for automated real-time global aerodynamic modeling using local model networks, known as Smoothed Partitioning with Localized Trees in Real Time (SPLITR), as part of NASA’s Learn-to-Fly technology development initiative. The global nonlinear aerodynamics are partitioned into several local regions known as cells, with the dimension, location, and timing of each partition automatically selected based on a residual characterization procedure, under the constraints of real-time operation. Regression trees represent the successive partitioning of the global flight envelope and describe the evolution of the cell structure. Recursive equation-error least-squares parameter estimation in the time domain is used to estimate a model that represents the local aerodynamics in each region, so that it can be updated independently with non-contiguous data in the range of each cell over time. A weighted superposition of these piecewise local models across the flight envelope forms a global nonlinear model that also accurately captures the local aerodynamics. The SPLITR approach is demonstrated using both simulation and flight data, and the results are analyzed in terms of model predictive capabilities as well as interpretability. The results show that SPLITR can be used to automatically partition complex nonlinear aerodynamic behavior, produce an accurate model, and provide valuable physical insight into the local and global aerodynamics.

Weinstein, Rose↗

DOE OSTI2021

Phonon-Mediated Long-Range Attractive Interaction in One-Dimensional Cuprates

Establishing a minimal microscopic model for cuprates is a key step towards the elucidation of a high-T c mechanism. By a quantitative comparison with a recent in situ angle-resolved photoemission spectroscopy measurement in doped 1D cuprate chains, our simulation identifies a crucial contribution from long-range electron-phonon coupling beyond standard Hubbard models. Using reasonable ranges of coupling strengths and phonon energies, we obtain a strong attractive interaction between neighboring electrons, whose strength is comparable to experimental observations. Additionally, nonlocal couplings play a significant role in the mediation of neighboring interactions. Considering the structural and chemical similarity between 1D and 2D cuprate materials, this minimal model with long-range electron-phonon coupling will provide important new insights on cuprate high-T c superconductivity and related quantum phases.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗

DOE OSTI2016

First-principles study of crystal and electronic structure of rare-earth cobaltites

Using density functional theory plus self-consistent Hubbard U (DFT + U{sub sc}) calculations, we have investigated the structural and electronic properties of the rare-earth cobaltites RCoO{sub 3} (R = Pr – Lu). Our calculations show the evolution of crystal and electronic structure of the insulating low-spin RCoO{sub 3} with increasing rare-earth atomic number (decreasing ionic radius), including the invariance of the Co-O bond distance (d{sub Co–O}), the decrease of the Co-O-Co bond angle (Θ), and the increase of the crystal field splitting (Δ{sub CF}) and band gap energy (E{sub g}). Agreement with experiment for the latter improves considerably with the use of DFT + U{sub sc} and all trends are in good agreement with the experimental data. These trends enable a direct test of prior rationalizations of the trend in spin-gap associated with the spin crossover in this series, which is found to expose significant issues with simple band based arguments. We also examine the effect of placing the rare-earth f-electrons in the core region of the pseudopotential. The effect on lattice parameters and band structure is found to be small, but distinct for the special case of PrCoO{sub 3} where some f-states populate the middle of the gap, consistent with the recent reports of unique behavior in Pr-containing cobaltites. Overall, this study establishes a foundation for future predictive studies of thermally induced spin excitations in rare-earth cobaltites and similar systems.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗

DOE OSTI2018

A DFT Study on Structural, Electronic Mechanical and Thermodynamic Properties of 5f-Electron System BaAmO{sub 3}

The structural, electronic, mechanical and thermodynamic properties of the perovskite oxide BaAmO{sub 3} have been predicted using the full-potential linearized augmented plane wave (FP-LAPW) method. The equilibrium lattice constant, bulk modulus and pressure derivative were computed using different exchange correlations. The optimization of structure was carried out in ferromagnetic, anti-ferromagnetic and non-magnetic states, and the compound was found to be stable in the ferromagnetic state. A systematic study on the band structure and density of states was accomplished using generalized gradient approximation (GGA), Hubbard approximation (GGA + U) and modified Becke–Johnson exchange potential (mBJ),and the compound was found to have a half-metallic nature in all the approximations. The calculated total spin magnetic moment was found to be 5 μ{sub B} in all the approximations used. The second-order elastic constants, Young modulus, shear modulus, Poisson ratio and anisotropic factor have also been calculated. In order to have a complete understanding of BaAmO{sub 3}, the thermodynamic properties were studied in the pressure range of 0 to 40 GPa and the temperature range extending from 0 to 600 K.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗

DOE OSTI2011

ICRF Mode Conversion Flow Drive Experiments on Alcator C-Mod

We have carried out a detailed study of the dependence of ICRF mode conversion flow drive (MCFD) on plasma and RF parameters. The flow drive efficiency is found to depend strongly on the {sup 3}He concentration in D({sup 3}He) plasmas, a key parameter separating the ICRF minority heating regime and mode conversion regime. At +90 deg. antenna phasing (waves in the co-I{sub p} direction) and dipole phasing, the driven flow is in the co-I{sub p} direction, and the change of the rotation velocity increases with both P{sub RF} and I{sub p}, and scales unfavorably vs. plasma density and antenna frequency. When MCFD is applied to I-mode plasmas, the plasma rotation increases until the onset of MHD modes triggered by large sawtooth crashes. Very high performance I-mode plasmas with H{sub ITER98,y2}{approx}1.4 and T{sub e0}{approx}8 keV have been obtained in these experiments.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗

DOE OSTI2017

Coupled land surface–subsurface hydrogeophysical inverse modeling to estimate soil organic carbon content and explore associated hydrological and thermal dynamics in the Arctic tundra

Quantitative characterization of soil organic carbon (OC) content is essential due to its significant impacts on surface–subsurface hydrological–thermal processes and microbial decomposition of OC, which both in turn are important for predicting carbon–climate feedbacks. While such quantification is particularly important in the vulnerable organic-rich Arctic region, it is challenging to achieve due to the general limitations of conventional core sampling and analysis methods, and to the extremely dynamic nature of hydrological–thermal processes associated with annual freeze–thaw events. In this study, we develop and test an inversion scheme that can flexibly use single or multiple datasets – including soil liquid water content, temperature and electrical resistivity tomography (ERT) data – to estimate the vertical distribution of OC content. Our approach relies on the fact that OC content strongly influences soil hydrological–thermal parameters and, therefore, indirectly controls the spatiotemporal dynamics of soil liquid water content, temperature and their correlated electrical resistivity. We employ the Community Land Model to simulate nonisothermal surface–subsurface hydrological dynamics from the bedrock to the top of canopy, with consideration of land surface processes (e.g., solar radiation balance, evapotranspiration, snow accumulation and melting) and ice–liquid water phase transitions. For inversion, we combine a deterministic and an adaptive Markov chain Monte Carlo (MCMC) optimization algorithm to estimate a posteriori distributions of desired model parameters. For hydrological–thermal-to-geophysical variable transformation, the simulated subsurface temperature, liquid water content and ice content are explicitly linked to soil electrical resistivity via petrophysical and geophysical models. We validate the developed scheme using different numerical experiments and evaluate the influence of measurement errors and benefit of joint inversion on the estimation of OC and other parameters. We also quantify the propagation of uncertainty from the estimated parameters to prediction of hydrological–thermal responses. We find that, compared to inversion of single dataset (temperature, liquid water content or apparent resistivity), joint inversion of these datasets significantly reduces parameter uncertainty. We find that the joint inversion approach is able to estimate OC and sand content within the shallow active layer (top 0.3 m of soil) with high reliability. Due to the small variations of temperature and moisture within the shallow permafrost (here at about 0.6 m depth), the approach is unable to estimate OC with confidence. However, if the soil porosity is functionally related to the OC and mineral content, which is often observed in organic-rich Arctic soil, the uncertainty of OC estimate at this depth remarkably decreases. Our study documents the value of the new surface–subsurface, deterministic–stochastic inversion approach, as well as the benefit of including multiple types of data to estimate OC and associated hydrological–thermal dynamics.

58 GEOSCIENCES↗

DOE OSTI2022

Significant improvement of conversion efficiency by passivation of low-angle grain boundaries in flexible low-cost single-crystal-like GaAs thin-film solar cells directly deposited on metal tape

We develop an easily implementable yet effective process to achieve high power conversion efficiency in newly-developed flexible single-crystal-like GaAs thin-film photovoltaic solar cells on cheap metal tape. We study various techniques on the fabricated devices to passivate the defect states associated with dangling bonds at low-angle grain boundaries (LA-GBs) existing in the single-crystal-like GaAs material. We report that sulfur by trioctylphosphine sulfide (TOP:S) solution treatment can partially but effectively passivate the defect states at the LA-GBs to increase all the solar cell performance parameters of open-circuit voltage VOC (33.2%), short-circuit current JSC (19.5%), and fill factor FF (25.8%), resulting in the improvement of the power conversion efficiency more than double. The material and device characterizations and numerical modeling are performed to propose a mechanism, also suggesting that the power conversion efficiency higher than 20%, which is an important target milestone in emerging solar cell technologies, can be achieved. This work presents the first effective passivation of the bulk defects in GaAs at the device level and can also offer a solution for other photonic and electronic devices using non-single-crystalline GaAs films for flexible electronics.

36 MATERIALS SCIENCE↗

DOE OSTI2014

Characterization of onset of parametric decay instability of lower hybrid waves

The goal of the lower hybrid current drive (LHCD) program on Alcator C-Mod is to develop and optimize ITER-relevant steady-state plasmas by controlling the current density profile. Using a 4×16 waveguide array, over 1 MW of LH power at 4.6 GHz has been successfully coupled to the plasmas. However, current drive efficiency precipitously drops as the line averaged density (nÐœ„{sub e}) increases above 10{sup 20}m{sup −3}. Previous numerical work shows that the observed loss of current drive efficiency in high density plasmas stems from the interactions of LH waves with edge/scrape-off layer (SOL) plasmas [Wallace et al., Physics of Plasmas 19, 062505 (2012)]. Recent observations of parametric decay instability (PDI) suggest that non-linear effects should be also taken into account to fully characterize the parasitic loss mechanisms [Baek et al., Plasma Phys. Control Fusion 55, 052001 (2013)]. In particular, magnetic configuration dependent ion cyclotron PDIs are observed using the probes near nÐœ„{sub e}≈1.2×10{sup 20}m{sup −3}. In upper single null plasmas, ion cyclotron PDI is excited near the low field side separatrix with no apparent indications of pump depletion. The observed ion cyclotron PDI becomes weaker in inner wall limited plasmas, which exhibit enhanced current drive effects. In lower single null plasmas, the dominant ion cyclotron PDI is excited near the high field side (HFS) separatrix. In this case, the onset of PDI is correlated with the decrease in pump power, indicating that pump wave power propagates to the HFS and is absorbed locally near the HFS separatrix. Comparing the observed spectra with the homogeneous growth rate calculation indicates that the observed ion cyclotron instability is excited near the plasma periphery. The incident pump power density is high enough to overcome the collisional homogeneous threshold. For C-Mod plasma parameters, the growth rate of ion sound quasi-modes is found to be typically smaller by an order of magnitude than that of ion cyclotron quasi-modes. When considering the convective threshold near the plasma edge, convective growth due to parallel coupling rather than perpendicular coupling is likely to be responsible for the observed strength of the sidebands. To demonstrate the improved LHCD efficiency in high density plasmas, an additional launcher has been designed. In conjunction with the existing launcher, this new launcher will allow access to an ITER-like high single pass absorption regime, replicating the J{sub LH}(r) expected in ITER. The predictions from the time domain discharge scenarios, in which the two launchers are used, will be also presented.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗

NASA NTRS1992

Scientific issues and potential remote-sensing requirements for plant biochemical content

Application of developments in imaging spectrometry to the study of terrestrial ecosystems, which began in 1983, demonstrate the potential to estimate lignin and nitrogen concentrations of plant canopies by remote-sensing techniques. Estimation of these parameters from the first principles of radiative transfer and the interactions of light with plant materials is not presently possible, principally because of lack of knowledge about internal leaf scattering and specific absorption involving biochemical compounds. From the perspective of remote-sensing instrumentation, sensors are needed to support derivative imaging spectroscopy. Biochemical absorption features tend to occur in functional groupings throughout the 1100- to 2500-nm region. Derivative spectroscopy improves the information associated with the weaker, narrower absorption features of biochemical absorption that are superimposed on the strong absolute variations due to foliar biomass, pigments, and leaf water content of plant canopies. Preliminary sensor specifications call for 8-nm bandwidths at 2-nm centers in four spectral regions (about 400 bands total) and a signal-to-noise performance of at least 1000:1 for 20 percent albedo targets in the 2000-nm region.

Peterson, David L.↗

NASA NTRS1956

The Near Noise Field of Static Jets and Some Model Studies of Devices for Noise Reduction

An experimental study is presented of the pressure fluctuations near jet exhaust streams made during unchoked operation of a turbojet engine and a 1-inch-diameter high-temperature model jet and during choked operation of various sizes of model jets with unheated air. The tests for unchoked operation indicate a random spectrum of rather narrow band width which varies in frequency content with axial position along the jet. Pressure surveys from the model tests along lines parallel to the 15 degree jet boundary indicate that the station of greatest pressure fluctuations is determined by the jet velocity and the radial distance, with a tendency of the maximum to shift downstream as either parameter is increased. From model tests the magnitude of the fluctuations appears to increase as about the second power of jet velocity at points just outside the jet boundary and as increasingly higher powers of jet velocity as distance from the boundary is increased. A laboratory method of noise reduction with model jets was found to produce large decreases in the magnitude of the lower-frequency components of the spectra and thereby also to reduce the total radiated energy. Choked operation of model jets with unheated air indicates the appearance of a discrete-frequency component of very large magnitude. Shadowgraph records of the flow show that this condition is associated with the appearance of flow formations suggestive of partly formed toroidal vortices in the vicinity of the shocks. Elimination of these formations is found to eliminate the discrete component and thereby to reduce the overall noise level.

Lassiter, Leslie W↗

DOE OSTI2022

A theoretical investigation of the hydrolysis of uranium hexafluoride: the initiation mechanism and vibrational spectroscopy

Depleted uranium hexafluoride (UF 6 ), a stockpiled byproduct of the nuclear fuel cycle, reacts readily with atmospheric humidity, but the mechanism is poorly understood. Here we compare several potential initiation steps at a consistent level of theory, generating underlying structures and vibrational modes using hybrid density functional theory (DFT) and computing relative energies of stationary points with double-hybrid (DH) DFT. A benchmark comparison is performed to assess the quality of DH-DFT data using reference energy differences obtained using a complete-basis-limit coupled-cluster (CC) composite method. The associated large-basis CC computations were enabled by a new general-purpose pseudopotential capability implemented as part of this work. Dispersion-corrected parameter-free DH-DFT methods, namely PBE0-DH-D3(BJ) and PBE-QIDH-D3(BJ), provided mean unsigned errors within chemical accuracy (1 kcal mol -1 ) for a set of barrier heights corresponding to the most energetically favorable initiation steps. The hydrolysis mechanism is found to proceed via intermolecular hydrogen transfer within van der Waals complexes involving UF 6 , UF 5 OH, and UOF 4 , in agreement with previous studies, followed by the formation of a previously unappreciated dihydroxide intermediate, UF 4 (OH) 2 . The dihydroxide is predicted to form under both kinetic and thermodynamic control, and, unlike the alternate pathway leading to the UO 2 F 2 monomer, its reaction energy is exothermic, in agreement with observation. Finally, harmonic and anharmonic vibrational simulations are performed to reinterpret literature infrared spectroscopy in light of this newly identified species.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2016

iMatTOUGH: An open-source Matlab-based graphical user interface for pre- and post-processing of TOUGH2 and iTOUGH2 models

TOUGH2 and iTOUGH2 are powerful models that simulate the heat and fluid flows in porous and fracture media, and perform parameter estimation, sensitivity analysis and uncertainty propagation analysis. However, setting up the input files is not only tedious, but error prone, and processing output files is time consuming. Here, we present an open source Matlab-based tool (iMatTOUGH) that supports the generation of all necessary inputs for both TOUGH2 and iTOUGH2 and visualize their outputs. The tool links the inputs of TOUGH2 and iTOUGH2, making sure the two input files are consistent. It supports the generation of rectangular computational mesh, i.e., it automatically generates the elements and connections as well as their properties as required by TOUGH2. The tool also allows the specification of initial and time-dependent boundary conditions for better subsurface heat and water flow simulations. The effectiveness of the tool is illustrated by an example that uses TOUGH2 and iTOUGH2 to estimate soil hydrological and thermal properties from soil temperature data and simulate the heat and water flows at the Rifle site in Colorado.

58 GEOSCIENCES↗

DOE OSTI2022

Medium-Scale Methanol Pool Fire Model Validation

In this work, medium scale (30 cm diameter) methanol pool fires were simulated using the latest fire modeling suite implemented in Sierra/Fuego, a low Mach number multiphysics reacting flow code. The sensitivity of model outputs to various model parameters was studied with the objective of providing model validation. This work also assesses model performance relative to other recently published large eddy simulations (LES) of the same validation case. Two pool surface boundary conditions were simulated. The first was a prescribed fuel mass flux and the second used an algorithm to predict mass flux based on a mass and energy balance at the fuel surface. Gray gas radiation model parameters (absorption coefficients and gas radiation sources) were varied to assess radiant heat losses to the surroundings and pool surface. The radiation model was calibrated by comparing the simulated radiant fraction of the plume to experimental data. The effects of mesh resolution were also quantified starting with a grid resolution representative of engineering type fire calculations and then uniformly refining that mesh in the plume region. Simulation data were compared to experimental data collected at the University of Waterloo and the National Institute of Standards and Technology (NIST). Validation data included plume temperature, radial and axial velocities, velocity temperature turbulent correlations, velocity velocity turbulent correlations, radiant and convective heat fluxes to the pool surface, and plume radiant fraction. Additional analyses were performed in the pool boundary layer to assess simulated flame anchoring and the effect on convective heat fluxes. This work assesses the capability of the latest Fuego physics and chemistry model suite and provides additional insight into pool fire modeling for nonluminous, non-sooting flames.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗