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All sourcesNASA NTRSDOE OSTI
DOE OSTI2012

Hierarchical Models for Batteries: Overview with Some Case Studies

Batteries are complex multiscale systems and a hierarchy of models has been employed to study different aspects of batteries at different resolutions. For the electrochemistry and charge transport, the models span from electric circuits, single-particle, pseudo 2D, detailed 3D, and microstructure resolved at the continuum scales and various techniques such as molecular dynamics and density functional theory to resolve the atomistic structure. Similar analogies exist for the thermal, mechanical, and electrical aspects of the batteries. We have been recently working on the development of a unified formulation for the continuum scales across the electrode-electrolyte-electrode system - using a rigorous volume averaging approach typical of multiphase formulation. This formulation accounts for any spatio-temporal variation of the different properties such as electrode/void volume fractions and anisotropic conductivities. In this talk the following will be presented: The background and the hierarchy of models that need to be integrated into a battery modeling framework to carry out predictive simulations, Our recent work on the unified 3D formulation addressing the missing links in the multiscale description of the batteries, Our work on microstructure resolved simulations for diffusion processes, Upscaling of quantities of interest to construct closures for the 3D continuum description, Sample results for a standard Carbon/Spinel cell will be presented and compared to experimental data, Finally, the infrastructure we are building to bring together components with different physics operating at different resolution will be presented. The presentation will also include details about how this generalized approach can be applied to other electrochemical storage systems such as supercapacitors, Li-Air batteries, and Lithium batteries with 3D architectures.

25 ENERGY STORAGE↗
DOE OSTI2021

A surrogate-model-based approach for estimating the first and second-order moments of offshore wind power

Power curve, the functional relationship that governs the process of converting a set of weather variables experienced by a wind turbine into electric power, is widely used in the wind industry to estimate power output for planning and operational purposes. Existing methods for power curve estimation have three main limitations: (i) they mostly rely on wind speed as the sole input, thus ignoring the secondary, yet possibly significant effects of other environmental factors, (ii) they largely overlook the complex marine environment in which offshore turbines operate, potentially compromising their value in offshore wind energy applications, and (ii) they solely focus on the first-order properties of wind power, with little (or null) information about the variation around the mean behavior, which is important for ensuring reliable grid integration, asset health monitoring, and energy storage, among others. In light of that, this study investigates the impact of several wind-and wave-related factors on offshore wind power variability, with the ultimate goal of accurately predicting its first two moments. Further, our approach couples OpenFAST—a multi-physics wind turbine simulator—with Gaussian Process (GP) regression to reveal the underlying relationships governing offshore weather-to-power conversion. We first find that a multi-input power curve which captures the combined impact of wind speed, direction, and air density, can provide double-digit improvements, in terms of prediction accuracy, relative to univariate methods which rely on wind speed as the sole explanatory variable (e.g. the standard method of bins). Wave-related variables are found not important for predicting the average power output, but interestingly, appear to be extremely relevant in describing the fluctuation of the offshore power around its mean. Tested on real-world data collected at the New York/New Jersey bight, our proposed multi-input models demonstrate a high explanatory power in predicting the first two moments of offshore wind generation, testifying their potential value to the offshore wind industry.

17 WIND ENERGY↗
DOE OSTI2018

A Composition-Based Approach for Predicting Hanford Tank Waste Liquid Viscosity

Liquid viscosity is an important Hanford waste physical property that governs, in part, the performance of key Hanford flowsheet unit operations and processes, including waste filtration, ion exchange, pumping and transport, and mixing. Evaluation and optimization of these processes rely on liquid viscosity correlations subject to substantial error (at least ±60%) that can lead to overly conservative, and sometimes physically unachievable, limits for validation and operation of these unit operations. The current liquid viscosity correlations used for the Hanford flowsheet attempt to capture the effects of specific waste chemistry (namely, the speciation of various salts) on liquid viscosity using liquid density alone. It is postulated that the ±60% or greater error associated with these “density-based” liquid viscosity predictions is driven in part by the inability of waste density to capture the full impact of waste chemistry on liquid viscosity, and that improved prediction accuracy could be achieved by implementing a composition-based approach to evaluating liquid viscosity for Hanford wastes. Recent publications, namely those of Lencka et al. (1998), Hu (2004), and Laliberté (2007a), provide correlations and comprehensive, consolidated databases of single-salt solution viscosity that enable composition-based predictions for Hanford-type liquids (i.e., concentrated multi-component aqueous electrolyte solutions). In the current study, the viscosities of Hanford wastes and waste simulants were predicted using a composition-based model developed by Laliberté (2007a) (hereafter referred to as the “Laliberté viscosity model”) to evaluate its accuracy relative to the current density-based models used to predict waste viscosity for engineering applications at the Hanford Site. A viscosity database that captured the composition and viscosity of wastes and waste simulants was developed to support this evaluation. To facilitate application of the Laliberté viscosity model, waste and waste simulant compositions were converted to an equivalent salt recipe composed of salts with known viscosity coefficients using a number of simplifying assumptions that have the potential to impact the fidelity of the model prediction. Despite these simplifications, the Laliberté viscosity model was able to predict viscosity more accurately than the density-based correlations currently available for Hanford flowsheet use, such as that proposed in RPP-RPT- 51652. The use of composition-based viscosity models, like that proposed by Laliberté (2007a), shows promise for leading to improved prediction of liquid waste viscosity. As implemented in this study, application of the Laliberté viscosity model could lead to a decrease in the uncertainty associated with liquid viscosity prediction by as much as a factor of two, allowing for reduction in unit operation design conservatism and for the more realistic selection of test simulants for flowsheet process evaluation and optimization, all of which could potentially reduce flowsheet design margins, lower costs and reduce duration of the Hanford mission, and reduce Hanford flowsheet risks.

12 MANAGEMENT OF RADIOACTIVE AND NON-RADIOACTIVE W↗
DOE OSTI2022

Study of effect of PWR cold leg temperature gradient on reactor core condition

Effects of temperature and flow gradients in Westinghouse designed three-loop Pressurized Water Reactor (PWR) cold legs, the piping between the main coolant pump and the reactor vessel, were evaluated using Computational Fluid Dynamics (CFD) code STAR CCM+ and coupled neutronic and thermal-hydraulic (T/H) code system VERA. In the parametric study, several symmetric and asymmetric temperature gradients that were significantly larger than those observed from plant measurements were applied to the cold leg inlets for comparison with the base case without any temperature gradient. A CFD model using the STAR-CCM+ code was developed for a portion of the RCS region between the Reactor Coolant Pump (RCP) and the core inlet based on previously validated modeling approach. The CFD simulation results were processed for the temperature and flow rate distributions at the core inlet as input to the VERA calculations. The VERA code system consists of COBRA-TF (CTF) for thermal-hydraulics, MPACT for reactor physics and neutron transport, and ORIGEN for isotopic depletion. The VERA model was for depletion calculations of a high-burnup loading pattern with the reactor core in pin-by-pin and subchannel resolution. The results of the study indicate that the postulated temperature gradients within the PWR cold legs do not result in any significant changes in the core inlet temperature distributions and the core power distributions during the reactor operation. (authors)

21 SPECIFIC NUCLEAR REACTORS AND ASSOCIATED PLANTS↗
DOE OSTI2015

ON THE POLAR CAP CASCADE PAIR MULTIPLICITY OF YOUNG PULSARS

We study the efficiency of pair production in polar caps of young pulsars under a variety of conditions to estimate the maximum possible multiplicity of pair plasma in pulsar magnetospheres. We develop a semi-analytic model for calculation of cascade multiplicity which allows efficient exploration of the parameter space and corroborate it with direct numerical simulations. Pair creation processes are considered separately from particle acceleration in order to assess different factors affecting cascade efficiency, with acceleration of primary particles described by recent self-consistent non-stationary model of pair cascades. We argue that the most efficient cascades operate in the curvature radiation/synchrotron regime, the maximum multiplicity of pair plasma in pulsar magnetospheres is ∼few × 10{sup 5}. The multiplicity of pair plasma in magnetospheres of young energetic pulsars weakly depends on the strength of the magnetic field and the radius of curvature of magnetic field lines and has a stronger dependence on pulsar inclination angle. This result questions assumptions about very high pair plasma multiplicity in theories of pulsar wind nebulae.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2013

RADIATION MAGNETOHYDRODYNAMIC SIMULATIONS OF PROTOSTELLAR COLLAPSE: PROTOSTELLAR CORE FORMATION

We report the first three-dimensional radiation magnetohydrodynamic (RMHD) simulations of protostellar collapse with and without Ohmic dissipation. We take into account many physical processes required to study star formation processes, including a realistic equation of state. We follow the evolution from molecular cloud cores until protostellar cores are formed with sufficiently high resolutions without introducing a sink particle. The physical processes involved in the simulations and adopted numerical methods are described in detail. We can calculate only about one year after the formation of the protostellar cores with our direct three-dimensional RMHD simulations because of the extremely short timescale in the deep interior of the formed protostellar cores, but successfully describe the early phase of star formation processes. The thermal evolution and the structure of the first and second (protostellar) cores are consistent with previous one-dimensional simulations using full radiation transfer, but differ considerably from preceding multi-dimensional studies with the barotropic approximation. The protostellar cores evolve virtually spherically symmetric in the ideal MHD models because of efficient angular momentum transport by magnetic fields, but Ohmic dissipation enables the formation of the circumstellar disks in the vicinity of the protostellar cores as in previous MHD studies with the barotropic approximation. The formed disks are still small (less than 0.35 AU) because we simulate only the earliest evolution. We also confirm that two different types of outflows are naturally launched by magnetic fields from the first cores and protostellar cores in the resistive MHD models.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2021

Pilot-Scale Testing of an Integrated Circuit for the Extraction of Rare Earth Minerals and Elements from Coal and Coal Byproducts Using Advanced Separation Technologies

The primary objective of this project was to develop and demonstrate an integrated pilot-scale circuitry for recovering high-value rare earth elements (REEs) from coal and coal byproducts. The target performance was to produce a mixed REE product with content of at least two percent by weight on a dry mass basis in a cost-effective and environmentally benign manner. During the first nine months of the project period (Phase 2 Budget Period 2), pilot plant construction was completed including all field site startup activities such as permitting, engineering design, procurement/bidding, unit fabrication, site construction, equipment installation, module assembly, safety training, and circuit shakedown. During the remaining 21 months of project period (Phase 2 Budget Period 3), detailed field-testing activities were performed including feedstock sample collection and preparation, exploratory testing, circuit modification, detailed parametric study, and performance optimization. A detailed techno-economic analysis was performed based on the pilot plant testing findings which provided various scenarios for REE production. The project successfully accomplished the proposed target performance by producing mixed rare earth oxide (REO) with greater than 90% purity by weight in a continuous pilot scale operation from two distinctly different coarse refuse materials (i.e., West Kentucky No. 13 and Fire Clay coal seams), and at least three secondary sources (i.e., heap leach process and naturally formed acid mine drainage system). Project partners included the University of Kentucky, Virginia Tech, West Virginia University, Alliance Coal, Blackhawk Mining, Mineral Refining Company, and Mineral Separation Technologies. The pilot scale test facility was constructed at a former mining complex owned by Alliance Natural Resource Partners (Alliance Coal). The site was rehabilitated to accommodate the equipment installation, construction and fabrication, electrical power requirement, water line management and containment. The process units constructed and installed included X-ray sorting unit, crushing and grinding unit, physical separation unit, acid leaching unit, solvent extraction unit, and wastewater management unit. A rare earth mineral concentration unit was constructed as a standalone unit for flexible operation. A detailed environmental assessment and control plan was carried out to identify and quantify any potential impacts of the pilot-scale processing circuitry on the human and eco-system health and well-being. Corresponding mitigation strategies and control measures were provided. A conceptual flowsheet was developed to effectively remove thorium and uranium from high purity rare earth oxide mix or any potential radionuclide enriched stream. The two distinct feedstock materials were secured from the Blackhawk Mining Complex in eastern Kentucky where the Fire Clay (Hazard No. 4) seam is processed. The West Kentucky No. 13 (Baker) coarse refuse material was collected from an active process stream at an Alliance coal preparation plant located in western Kentucky. Characterization analysis indicated that both of feed materials generated from the two sources contained >300 ppm of TREEs on a dry whole mass basis which met the requirements for a qualified feed stock. The two feedstocks were further upgraded using a dual x-ray sorter to prepare the feed material for hydrometallurgical circuit. Thermal treatment on feed material prior to leaching was found to: 1) improve the leaching recovery of REEs, 2) increase the leaching kinetics, and 3) allow the leaching reaction to occur at lower acidity. Roasting at 600°C was selected as the pre-treatment condition for both West Kentucky No. 13 and Fire Clay coarse refuse material. Over 40% of leaching recovery was achieved by roasting West Kentucky No. 13 material having a top particle size of 3 mm in the pilot scale operation using 1.2M sulfuric acid leaching at 75OC. Initial pilot scale testing involved continuous operation of the pilot plant for 94 hours. The leaching unit was operated at solid-to-liquid ratio of 1 to 10 (w/v) using 0.5M sulfuric acid solution at a temperature of 75°C. The continuous solvent extraction circuit utilized rougher and cleaner units with DEHPA and TBP as the extractants. An innovative stripping circuit was developed to accumulate the REE concentration in the stripping solution to a level above 600 ppm. A bleed stream from the recycled strip solution was treated using oxalic acid precipitation which produced a high grade rare earth oxalate. The oxalate product was roasted to remove the oxalate which produced a rare earth oxide product having a purity greater 90%. Due to high concentrations of contaminant ions in the pregnant leach solution (PLS), a modified flowsheet was developed that involved pre-concentration of the REEs using multiple stages of precipitation and redissolution. The advantage of this process was improved removal of contamination before the downstream purification process and a significant cost reduction relative to the circuit that utilized the solvent extraction process. The modified circuitry included processes involving leaching, multistage precipitation, redissolution, and oxalate precipitation followed by roasting of the oxalate product. The circuit produced a mixed REO that was 92.96% pure from the initial test. A detailed parametric test plan was carried out which involved varying key parameters including solids feed rate, acid flowrate, acid concentration, multistage precipitation pH, redissolution pH, oxalate precipitation dosage and pH. The response variables included REE recovery, contaminant recovery, REO product grade and overall chemical consumption. Test results indicated that the acid-to-solid ratio is the key parameter to leaching efficiency as performance deteriorated with an increase in solids concentration. The optimal pH determined for REE precipitation and redissolution was 6.5 and 2.5, respectively. Additional tests were conducted to further improve the flowsheet. Recirculating a portion of the PLS to the feed of the leach tanks improved the leaching performance by lowering the pH of the leaching system and reducing the contamination recovery by shortening the residence time. Moreover, the removal of Al prior to REE precipitation significantly reduced the oxalic acid consumption in the oxalate precipitation circuit. The modified circuit produced over 90% grade REO by weight from both West Kentucky No. 13 and Fire Clay coarse refuse material in pilot scale continuous test programs. A case analysis model was developed to project the REE and major contaminants concentration in each PLS stream based on the leaching condition, pH cut point, and oxalic acid dosage. A correlation was established using empirical and semi-empirical models. Using the models, chemical consumption required for each stage was predicted based on the projected performance of the hydrometallurgy circuit. After identifying the optimum conditions, validation tests were carried out for the treatment of both West Kentucky No. 13 and Fire Clay coarse refuse materials in the pilot plant. The actual circuit performance and chemical consumptions were very close to the model predictions. Other than the two coarse refuse sources, several secondary feedstocks were also tested in the pilot plant facility. A “heap leach” system was constructed using the coarse refuse material generated from cleaning the West Kentucky No. 13 seam coal. Using the two stage SX rougher and cleaner circuit, a concentrate with a grade >90% REO was produced while recovering >97% of the REEs from the heap leach PLS. Naturally generated acid mine drainage (AMD) from West Kentucky No.13 mine was processed using the multistage precipitation circuit in the pilot plant in a test conducted for a period of 32 hours. The final grade of the mix RE oxide produced from the AMD was 90.84% with an overall circuit recovery of 64%. The primary source of REE was the selective precipitation steps involving iron and aluminum rejection. The hydrophobic-hydrophilic separation (HHS) process was proven to effectively recover coal from fine waste materials. For REM recovery, the HHS process was able to produce concentrates at grades of approximately 1.8% REE on an ash basis; however, recovery values were typically low, <10%, under the optimal conditions determined in the laboratory-scale testing. Staged testing of the pilot-scale HHS process for coal recovery and semi-continuous laboratory testing for REM testing showed that a total concentration ratio of more than 15x was observed for the REM recovery process. A circuit simulation package was developed for REE extraction and purification using a spreadsheet-based platform (Microsoft Excel). The REESim circuit simulation package is configured to track the mass and volume flows of components passing through a series of unit operations specified and configured by the user. The mass rates can then be utilized by the user to determine important performance indicators such as product mass yields, concentrate purity levels, element-by-element recoveries, and so forth. The techno-economic analysis showed that the roasting and leaching operations were the most expensive capital items, each contributing approximately 30% to the total capital cost. One notable contributor to the high production costs was the low REE recovery observed in the pilot scale trials. The product basket price was shown to have a strong influence on the economic viability of the scenarios, with the scandium price being the most significant influencer. Operating cost was shown to be extremely sensitive to REE recovery, REE feed grade, and leaching acid consumption. An analysis of ten different scenarios for a 500 t/h commercial operation revealed that three were economically favorable, producing internal rates of return varying from 27.7% to 33.1% and payback periods of 4 to 5 years. The project successfully developed and demonstrated a process to recover REEs from coal and coal byproducts in a pilot-plant operation which consistently produced over 90% grade REO mix from varies types of feedstocks. Commercialization analysis showed that the technology readiness level successfully achieved TRL 6 at the end of the project and demonstrated the need and the potential for scaling the process to further advance the technologies toward the goal of providing a domestic supply of REEs at a commercial scale.

01 COAL, LIGNITE, AND PEAT↗
DOE OSTI2016

Toward Linear Stability Analysis of Upper Plenum Flows

Linear stability analysis is a tool used to help identify the sensitivity of a particular domain to perturbations and evaluate the system dynamics as a transition, if any, occurs. The development of a time invariant base flow for future use in a linear stability analysis is the focus of this investigation. A test case, with a Reynolds number of 100, was brought to a steady state using the spectral element code Nek5000 and the method of selective frequency damping. The convergence criteria for this method is the volume averaged value of the forcing function which, after approximately 80,000 time-steps, decreased to 3.6x10{sup -4}. Analysis shows that the case has yet to have reached the tolerance desired, 1x10{sup -6}. With the simulation in the process of converging a preliminary perturbation analysis was conducted. Due to the low Reynolds number of this case, 100, it was hypothesized that the flow would be linearly stable. This preliminary stability analysis only focused on the largest fundamental mode and the energy growth of that perturbation over time. Upon evaluation of the perturbation energy, which was shown to be monotonically decreasing in time, it was concluded that, despite not yet being converged, the system is in fact linearly stable. Future work includes evaluating the domain at higher Reynolds numbers, solving the eigenvalue problem created when the linearized Navier-Stokes are written in operator form and calculating the energy evolution of the optimal perturbation. (authors)

42 ENGINEERING↗
DOE OSTI2025

A process-based evaluation of biases in extratropical stratosphere–troposphere coupling in subseasonal forecast systems

Abstract. Two-way coupling between the stratosphere and troposphere is recognized as an important source of subseasonal-to-seasonal (S2S) predictability and can open windows of opportunity for improved forecasts. Model biases can, however, lead to a poor representation of such coupling processes; drifts in a model's circulation related to model biases, resolution, and parameterizations have the potential to feed back on the circulation and affect stratosphere–troposphere coupling. We introduce a set of diagnostics using readily available data that can be used to reveal these biases and then apply these diagnostics to 22 S2S forecast systems. In the Northern Hemisphere, nearly all S2S forecast systems underestimate the strength of the observed upward coupling from the troposphere to the stratosphere, downward coupling within the stratosphere, and the persistence of lower-stratospheric temperature anomalies. While downward coupling from the lower stratosphere to the near surface is well represented in the multi-model ensemble mean, there is substantial intermodel spread likely related to how well each model represents tropospheric stationary waves. In the Southern Hemisphere, the stratospheric vortex is oversensitive to upward-propagating wave flux in the forecast systems. Forecast systems generally overestimate the strength of downward coupling from the lower stratosphere to the troposphere, even as most underestimate the radiative persistence in the lower stratosphere. In both hemispheres, models with higher lids and a better representation of tropospheric quasi-stationary waves generally perform better at simulating these coupling processes.

Garfinkel, Chaim I. (ORCID:000000017258666X)↗
DOE OSTI2013

Discrete Calderon's projections on parallelepipeds and their application to computing exterior magnetic fields for FRC plasmas

Confining dense plasma in a field reversed configuration (FRC) is considered a promising approach to fusion. Numerical simulation of this process requires setting artificial boundary conditions (ABCs) for the magnetic field because whereas the plasma itself occupies a bounded region (within the FRC coils), the field extends from this region all the way to infinity. If the plasma is modeled using single fluid magnetohydrodynamics (MHD), then the exterior magnetic field can be considered quasi-static. This field has a scalar potential governed by the Laplace equation. The quasi-static ABC for the magnetic field is obtained using the method of difference potentials, in the form of a discrete Calderon boundary equation with projection on the artificial boundary shaped as a parallelepiped. The Calderon projection itself is computed by convolution with the discrete fundamental solution on the three-dimensional Cartesian grid.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2014

X-ray spectroscopic diagnostics and modeling of polar-drive implosion experiments on the National Ignition Facility

A series of experiments featuring laser-imploded plastic-shell targets filled with hydrogen or deuterium were performed on the National Ignition Facility. The shells (some deuterated) were doped in selected locations with Cu, Ga, and Ge, whose spectroscopic signals (indicative of local plasma conditions) were collected with a time-integrated, 1-D imaging, spectrally resolved, and absolute-intensity calibrated instrument. The experimental spectra compare well with radiation hydrodynamics simulations post-processed with a non-local thermal equilibrium atomic kinetics and spectroscopic-quality radiation-transport model. The obtained degree of agreement between the modeling and experimental data supports the application of spectroscopic techniques for the determination of plasma conditions, which can ultimately lead to the validation of theoretical models for thermonuclear burn in the presence of mix. Furthermore, the use of a lower-Z dopant element (e.g., Fe) is suggested for future experiments, since the ∼2 keV electron temperatures reached in mixed regions are not high enough to drive sufficient H-like Ge and Cu line emissions needed for spectroscopic plasma diagnostics.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2014

Induced core formation time in subcritical magnetic clouds by large-scale trans-Alfvénic flows

We clarify the mechanism of accelerated core formation by large-scale nonlinear flows in subcritical magnetic clouds by finding a semi-analytical formula for the core formation time and describing the physical processes that lead to them. Recent numerical simulations show that nonlinear flows induce rapid ambipolar diffusion that leads to localized supercritical regions that can collapse. Here, we employ non-ideal magnetohydrodynamic simulations including ambipolar diffusion for gravitationally stratified sheets threaded by vertical magnetic fields. One of the horizontal dimensions is eliminated, resulting in a simpler two-dimensional simulation that can clarify the basic process of accelerated core formation. A parameter study of simulations shows that the core formation time is inversely proportional to the square of the flow speed when the flow speed is greater than the Alfvén speed. We find a semi-analytical formula that explains this numerical result. The formula also predicts that the core formation time is about three times shorter than that with no turbulence, when the turbulent speed is comparable to the Alfvén speed.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2026

Phase-field model of freeze casting

Directional solidification of water-based solutions has emerged as a versatile technique for templating hierarchical porous materials. However, the underlying mechanisms of pattern formation remain incompletely understood. In this work, we present a detailed derivation and analysis of a quantitative phase-field model for simulating this nonequilibrium process. The phase-field model extends the thin-interface formulation of dilute binary alloy solidification with antitrapping to incorporate the highly anisotropic energetic and kinetic properties of the partially faceted ice-water interface. This interface is faceted in the basal plane normal to the ⟨0001⟩ directions and atomically rough in other directions within the basal plane. On the basal plane, the model reproduces a linear or nonlinear relationship between the interface growth rate and the kinetic undercooling that can be linked to experimental measurements. In both cases, spontaneous parity breaking of the solidification front is observed when the preferred growth direction is aligned with the temperature gradient. This phenomenon leads to the formation of partially faceted ice lamellae that drift laterally in one of the ⟨0001⟩ directions. Here, we demonstrate that the drifting velocity of the ice lamellae is controlled by the kinetics on the basal plane and converges as the thickness of the diffuse solid-liquid interface decreases. Furthermore, we examine the effect of the form of the kinetic anisotropy, which is chosen here such that the inverse of the kinetic coefficient varies linearly from a finite value in the ⟨0001⟩ directions to zero in all other directions within the basal plane, consistent with the assumption that the interface grows in local thermodynamic equilibrium in this plane. Our results indicate that the drifting velocity of ice lamellae is not affected by the slope of this linear relation, and the radius and undercooling at the tip of an ice lamella converge at relatively small slope values. Consequently, the phase-field simulations remain quantitative with computationally tractable choices of both the interface thickness and the slope assumed in the form of the kinetic anisotropy.

Materials science↗
DOE OSTI2011

Coarse-grained simulations of vortex dynamics and transition in complex high-Re flows

Turbulent flow complexity in applications in engineering, geophysics and astrophysics typically requires achieving accurate and dependable large scale predictions of highly nonlinear processes with under-resolved computer simulation models. Laboratory observations typically demonstrate the end outcome of complex non-linear three-dimensional physical processes with many unexplained details and mechanisms. Carefully controlled computational experiments based on the numerical solution of the conservation equations for mass, momentum, and energy, provide insights into the underlying flow dynamics. Relevant computational fluid dynamics issues to be addressed relate to the modeling of the unresolved tlow conditions at the subgrid scale (SGS) level - within a computational cell, and at the supergrid (SPG) scale - at initialization and beyond computational boundaries. SGS and SPG information must be prescribed for closure of the equations solved numerically. SGS models appear explicitly or implicitly as additional source tenns in the modified flow equations solved by the numerical solutions being calculated, while SPG models provide the necessary set of initial and boundary conditions that must be prescribed to ensure unique well-posed solutions. From this perspective, it is clear that the simulation process is inherently determined by the SGS and SPG information prescription process. On the other hand, observables in laboratory experiments are always characterized by the finite scales of the instrumental resolution of measuring/visualizing devices, and subject as well to SPG issues. It is thus important to recognize the inherently intrusive nature of observations based on numerical or laboratory experiments. Ultimately, verification and validation (V & V) frameworks and appropriate metrics for the specific problems at hand are needed to establish predictability of the simulation model. Direct numerical simulation (DNS) - resolving all relevant space/time scales, is prohibitively expensive in the foreseeable future for most practical flows of interest at moderate-to-high Reynolds number (Re). On the other end of the simulation spectrum are the Reynolds-Averaged Navier-Stokes (RANS) approaches - which model the turbulent effects. In the coarsegrained large eddy simulation (LES) strategies, the large energy containing structures are resolved, the smaller structures are filtered out, and unresolved SGS effects are modeled. By necessity - rather than choice, LES effectively becomes the intermediate approach between DNS and RANS. Extensive work has demonstrated that predictive simulations of turbulent velocity fields are possible using a particular LES denoted implicit LES (ILES), using the class of nonoscillatory finite-volume (NFV) numerical algorithms. Use of the modified equation as framework for theoretical analysis, demonstrates that leading truncation tenns associated with NFV methods provide implicit SGS models of mixed anisotropic type and regularized motion of discrete observables. Tests in fundamental applications ranging from canonical to very complex flows indicate that ILES is competitive with conventional LES in the LES realm proper - flows driven by large scale features. High-Re flows are vortex dominated and governed by short convective timescales compared to those of diffusion, and kinematically characterized at the smallest scales by slender worm vortices with insignificant internal structure. This motivates nominally inviscid ILES methods capable of capturing the high-Re dissipation dynamics and of handling vortices as shocks in shock capturing schemes. Depending on flow regimes, initial conditions, and resolution, additional modeling may be needed to emulate SGS driven physics, such as backscatter, chemical reaction, material mixing, and near-wall flow-dynamics - where typically-intertwined SGS/SPG issues need to be addressed. A major research focus is recognizing when additional explicit models and/or numerical treatments are needed and ensuring that mixed explicit and implicit SGS models can effectively act in collaborative rather than interfering fashion. We survey our present understanding of the theoretical basis of lLES, including connections with the classical LES and finite-scale dynamics perspectives. Examples from recent lLES studies are presented, including canonical turbulence test cases and shock driven turbulence; relevant V & V issues are demonstrated in this context.

58 GEOSCIENCES↗
DOE OSTI2012

Virtual tool mark generation for efficient striation analysis in forensic science

In 2009, a National Academy of Sciences report called for investigation into the scienti c basis behind tool mark comparisons (National Academy of Sciences, 2009). Answering this call, Chumbley et al. (2010) attempted to prove or disprove the hypothesis that tool marks are unique to a single tool. They developed a statistical algorithm that could, in most cases, discern matching and non-matching tool marks made at di erent angles by sequentially numbered screwdriver tips. Moreover, in the cases where the algorithm misinterpreted a pair of marks, an experienced forensics examiner could discern the correct outcome. While this research served to con rm the basic assumptions behind tool mark analysis, it also suggested that statistical analysis software could help to reduce the examiner&#x27;s workload. This led to a new tool mark analysis approach, introduced in this thesis, that relies on 3D scans of screwdriver tip and marked plate surfaces at the micrometer scale from an optical microscope. These scans are carefully cleaned to remove noise from the data acquisition process and assigned a coordinate system that mathematically de nes angles and twists in a natural way. The marking process is then simulated by using a 3D graphics software package to impart rotations to the tip and take the projection of the tip&#x27;s geometry in the direction of tool travel. The edge of this projection, retrieved from the 3D graphics software, becomes a virtual tool mark. Using this method, virtual marks are made at increments of 5 and compared to a scan of the evidence mark. The previously developed statistical package from Chumbley et al. (2010) performs the comparison, comparing the similarity of the geometry of both marks to the similarity that would occur due to random chance. The resulting statistical measure of the likelihood of the match informs the examiner of the angle of the best matching virtual mark, allowing the examiner to focus his/her mark analysis on a smaller range of angles. Preliminary results are quite promising. In a study with both sides of 6 screwdriver tips and 34 corresponding marks, the method distinguished known matches from known non-matches with zero false positive matches and only two matches mistaken for non-matches. For matches, it could predict the correct marking angle within 5-10 . Moreover, on a standard desktop computer, the virtual marking software is capable of cleaning 3D tip and plate scans in minutes and producing a virtual mark and comparing it to a real mark in seconds. These results support several of the professional conclusions of the tool mark analysis com- munity, including the idea that marks produced by the same tool only match if they are made at similar angles. The method also displays the potential to automate part of the comparison process, freeing the examiner to focus on other tasks, which is important in busy, backlogged crime labs. Finally, the method o ers the unique chance to directly link an evidence mark to the tool that produced it while reducing potential damage to the evidence.

42 ENGINEERING↗
DOE OSTI2013

Pore-scale simulation of microbial growth using a genome-scale metabolic model: Implications for Darcy-scale reactive transport

Recent advances in microbiology have enabled the quantitative simulation of microbial metabolism and growth based on genome-scale characterization of metabolic pathways and fluxes. We have incorporated a genome-scale metabolic model of the iron-reducing bacteria Geobacter sulfurreducens into a pore-scale simulation of microbial growth based on coupling of iron reduction to oxidation of a soluble electron donor (acetate). In our model, fluid flow and solute transport is governed by a combination of the Navier-Stokes and advection-diffusion-reaction equations. Microbial growth occurs only on the surface of soil grains where solid-phase mineral iron oxides are available. Mass fluxes of chemical species associated with microbial growth are described by the genome-scale microbial model, implemented using a constraint-based metabolic model, and provide the Robin-type boundary condition for the advection-diffusion equation at soil grain surfaces. Conventional models of microbially-mediated subsurface reactions use a lumped reaction model that does not consider individual microbial reaction pathways, and describe reactions rates using empirically-derived rate formulations such as the Monod-type kinetics. We have used our pore-scale model to explore the relationship between genome-scale metabolic models and Monod-type formulations, and to assess the manifestation of pore-scale variability (microenvironments) in terms of apparent Darcy-scale microbial reaction rates. The genome-scale model predicted lower biomass yield, and different stoichiometry for iron consumption, in comparisonto prior Monod formulations based on energetics considerations. We were able to fit an equivalent Monod model, by modifying the reaction stoichiometry and biomass yield coefficient, that could effectively match results of the genome-scale simulation of microbial behaviors under excess nutrient conditions, but predictions of the fitted Monod model deviated from those of the genome-scale model under conditions in which one or more nutrients were limiting. The fitted Monod kinetic model was also applied at the Darcy scale; that is, to simulate average reaction processes at the scale of the entire pore-scale model domain. As we expected, even under excess nutrient conditions for which the Monod and genome-scale models predicted equal reaction rates at the pore scale, the Monod model over-predicted the rates of biomass growth and iron and acetate utilization when applied at the Darcy scale. This discrepancy is caused by an inherent assumption of perfect mixing over the Darcy-scale domain, which is clearly violated in the pore-scale models. These results help to explain the need to modify the flux constraint parameters in order to match observations in previous applications of the genome-scale model at larger scales. These results also motivate further investigation of quantitative multi-scale relationships between fundamental behavior at the pore scale (where genome-scale models are appropriately applied) and observed behavior at larger scales (where predictions of reactive transport phenomena are needed).

bioremediation↗
DOE OSTI2016

PRINCIPAL COMPONENT ANALYSIS STUDIES OF TURBULENCE IN OPTICALLY THICK GAS

In this work we investigate the sensitivity of principal component analysis (PCA) to the velocity power spectrum in high-opacity regimes of the interstellar medium (ISM). For our analysis we use synthetic position–position–velocity (PPV) cubes of fractional Brownian motion and magnetohydrodynamics (MHD) simulations, post-processed to include radiative transfer effects from CO. We find that PCA analysis is very different from the tools based on the traditional power spectrum of PPV data cubes. Our major finding is that PCA is also sensitive to the phase information of PPV cubes and this allows PCA to detect the changes of the underlying velocity and density spectra at high opacities, where the spectral analysis of the maps provides the universal −3 spectrum in accordance with the predictions of the Lazarian and Pogosyan theory. This makes PCA a potentially valuable tool for studies of turbulence at high opacities, provided that proper gauging of the PCA index is made. However, we found the latter to not be easy, as the PCA results change in an irregular way for data with high sonic Mach numbers. This is in contrast to synthetic Brownian noise data used for velocity and density fields that show monotonic PCA behavior. We attribute this difference to the PCA's sensitivity to Fourier phase information.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2012

Radiation-induced surface degradation of GaAs and high electron mobility transistor structures

Transistor heterostructures with high-carrier-mobility have been studied. It is shown that, as the {gamma}-irradiation dose {Phi} increases, their degradation occurs in the following sequence. (i) At {Phi} < 10{sup 7} rad, the GaAs surface layer is damaged to a depth of 10 nm due to a >0.2-eV decrease in the diffusion energy of intrinsic defects and, probably, atmospheric oxygen. (ii) At {Phi} > 10{sup 7} rad, highly structurally disordered regions larger than 1 {mu}m are formed near microscopic defects or dislocations. (iii) At {Phi} > 10{sup 8} rad, there occurs degradation of the internal AlGaAs/InGaAs/GaAs interfaces and the working channel. An effective method for studying the degradation processes in heterostructures is to employ a set of structural diagnostic methods to analyze processes of radiation-induced and aging degradation, in combination with theoretical simulation of the occurring processes.

36 MATERIALS SCIENCE↗