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Time-Resolved Infrared Reflectance Studies of the Dehydration-Induced Transformation of Uranyl Nitrate Hexahydrate to the Trihydrate Form

Uranyl nitrate is a key species in the nuclear fuel cycle. However, this species is known to exist in different states of hydration, including the hexahydrate ([UO2(NO3)2(H2O)6] often called UNH), the trihydrate [UO2(NO3)2(H2O)3 or UNT], and in very dry environments the dihydrate form [UO2(NO3)2(H2O)2]. Their relative stabilities depend on both water vapor pressure and temperature. In the 1950s and 1960s the different phases were studied by infrared transmission spectroscopy, but were limited both by instrumental resolution and by the ability to prepare the samples for transmission. We have revisited this problem using time-resolved reflectance spectroscopy, which requires no sample preparation and allows dynamic analysis while the sample is exposed to a flow of N2 gas. Samples of known hydration state were prepared and confirmed via X-ray diffraction patterns of known species. In reflectance mode the hexahydrate UO2(NO3)2(H2O)6 has a distinct uranyl asymmetric stretch band at 949.0 cm-1 that shifts to shorter wavelengths and broadens as the sample desiccates and recrystallizes to the trihydrate, first as a shoulder growing in on the blue edge but ultimately results in a doublet band with reflectance peaks at 966 and 957 cm-1. The data are consistent with transformation from UNH to UNT as UNT has two inequivalent UO22+ sites. The dehydration of UO2(NO3)2(H2O)6 to UO2(NO3)2(H2O)3 is both a structural and morphological change that has the lustrous lime green UO2(NO3)2(H2O)6 crystals changing to the matte greenish yellow of the trihydrate solid. The phase transformation and crystal structures were confirmed by density functional theory calculations and optical microscopy methods, both of which showed a transformation with two distinct sites for the uranyl cation in the trihydrate, with but one in the hexahydrate.

Johnson, Timothy J.↗

A New Efficient Quantitative Multi-component Phase Field: Lattice Boltzmann Model for Simulating Ti6Al4V Solidified Dendrite Under Forced Flow

Ti6Al4V is a widely used, multi-component alloy in additive manufacturing, during which the fluid flow in the molten pool significantly affects the solidified dendrites. To predict and further control the microstructure, modeling and simulating the microstructure evolution play a critical role. In this study, a newly developed, efficient, quantitative multi-component phase-field (PF) model is coupled with a lattice Boltzmann (LB) model to simulate Ti6Al4V solidified dendrite evolution under fluid flow. The accuracy and convergence behavior of the model is validated by the Gibbs–Thomson relation at the dendrite tip. Single and multiple two-dimensional (2D) equiaxed dendrite evolution cases under forced flow were simulated. Results show that the dendrite pattern is influenced remarkably by the fluid flow. Underlying mechanisms of the asymmetrical evolution are revealed by discussing the interaction among the flow, composition distribution and dendrite morphology, quantitatively. The dendrite kinetics are also derived, which ascertains the relationship between tip velocity and undercooling and inlet velocity and is the foundation for larger-scale simulation. We believe that the coupled quantitative multi-component PF–LB framework employed in this study helps in investigating the solidified dendrite morphology evolution in a deep and quantitate manner.

36 MATERIALS SCIENCE↗

Mechanism of CO 2 Hydrogenation on Pd/Al 2 O 3 Catalysts: Kinetics and Transient DRIFTS-MS Studies

The hydrogenation of CO 2 was investigated over a wide range of reaction conditions, using two Pd/γ-Al 2 O 3 catalysts with different Pd loadings (5% and 0.5%) and dispersions (~11% and ~100%, respectively). Turnover rates for CO and CH 4 formation were both higher over 5% Pd/Al 2 O 3 with a larger average Pd particle size than those over 0.5% Pd/Al 2 O 3 with a smaller average particle size. The selectivity to methane (22-40%) on 5% Pd/Al 2 O 3 was higher by a factor of 2-3 than that on 0.5% Pd/Al 2 O 3 . The drastically different rate expressions and apparent energies of activation for CO and CH 4 formation lead us to conclude that reverse water gas shift and CO 2 methanation do not share the same rate-limiting step on Pd, and that the two pathways are probably catalyzed at different surface sites. Measured reaction orders in CO 2 and H 2 pressures were similar over the two catalysts, suggesting that the reaction mechanism for each pathway does not change with particle size. In accordance, the DRIFTS results reveal that the prevalent surface species and their evolution patterns are comparable on the two catalysts during transient and steady-state experiments, switching feed gases among CO 2 , H 2 and CO 2 +H 2 . The DRIFTS and MS results also demonstrate that no direct dissociation of CO 2 takes place over the two catalysts, and that CO 2 has to first react with surface hydroxyls on the oxide support. The thus-formed bicarbonates react with dissociatively adsorbed hydrogen on Pd particles to produce adsorbed formate species (bifunctional catalyst: CO 2 activation on the oxide support, and H 2 dissociation on the metal particles). Formates near the Pd particles (most likely at the metal/oxide interface) can react rapidly with adsorbed H to produce CO, which then adsorbs on the metallic Pd particles. Two types of Pd sites are identified: one has a weak interaction with CO, which easily desorbs into gas phase at reaction temperatures, while the other interacts more strongly with CO, which is mainly in multi-bound forms and remains stable in He flow at high temperatures, but is reactive towards adsorbed H atoms on Pd leading eventually to CH 4 formation. 5% Pd/Al 2 O 3 contains a larger fraction of terrace sites favorable for forming these more stable CO species than 0.5% Pd/Al 2 O 3 . Consequently, we propose that the difference in the formation rate and selectivity to CH 4 on different Pd particle sizes stems from the different concentrations of the reactive intermediate for the methanation pathway on the Pd surface. JS gratefully acknowledges the financial support of this work by the US Department of Energy (DOE), Office of Science, Office of Basic Energy Sciences, Chemical Sciences, Geosciences, and Biosciences Division.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

Development of high-fidelity models for liquid fuel spray atomization and mixing processes in transportation and energy systems

Significant inadequacies of current models for multiphase flows present a major barrier to rapid development of advanced high-efficiency low-emissions combustion devices. Liquid spray atomization processes largely determine fuel-air mixture formation, which subsequently govern combustion and controls performance, emissions, and durability of a device. The current study presents a fundamentally-consistent framework to model the effects of breakup processes, liquid drop deformations, and internal flow dynamics on mass, momentum, and energy exchange functions. This framework builds on the Taylor Analogy Breakup (TAB) model which naturally quantifies local drop deformation dynamics. Real-fluid multicomponent thermodynamic property modeling and Gradient Theory simulations facilitate accurate calculations of molecular two-phase interface exchange functions, surface tensions forces, drop oscillations, and breakup processes. The analysis establishes that these drop dynamics, along with finite liquid viscosity effects, significantly alter gas-liquid exchange functions. The study quantifies these effects for the resulting drag coefficients of liquid drops and demonstrates significant deviations from the classic dynamic drag model, which is widely applied in modern simulations performed in academia and industry. This work also quantifies effects, which originate from gas-liquid coupling dynamics, on evaporation and heating rates. The analysis establishes that the consideration of these coupling dynamics modify mass and energy transfer rates even more significantly than the corresponding drag forces from momentum exchange. This physical complexity, however, is largely neglected in modern studies from academia and industry. A new set of equations is presented to improve the modeling of drop breakup processes to address the current shortcomings in the prediction of resulting drops proper- ties over the full range of relevant breakup conditions. The framework is based on a refined energy balance equation which explicitly enforces drop momentum conservation during the breakup process. The introduced modeling framework is entirely derived from conservation equations for mass, momentum, and energy and does not, as a consequence, introduce new modeling constants. The significance of the developed modeling advances to fuel injection processes is demonstrated using Large Eddy Simulation (LES) with a Lagrangian-Eulerian modeling approach.

42 ENGINEERING↗

Convex Relaxation of OPF in Multiphase Radial Networks with Wye and Delta Connections

This panel presentation focuses on multiphase radial distribution networks with wye and delta connections, and proposes a semidefinite relaxation of the AC optimal power flow (OPF) problem. Two multiphase power flow models are developed to facilitate the integration of delta-connected loads or generation resources in the OPF problem. The first model is referred to as the extended branch flow model (EBFM). The second model leverages a linear relationship between phase-to-ground power injections and delta connections that holds under a balanced voltage approximation (BVA). Based on these models, pertinent OPF problems are formulated and relaxed to semidefinite programs (SDPs). Numerical studies on IEEE test feeders show that the proposed SDP relaxations can be solved efficiently by a generic optimization solver. Numerical evidence also indicates that solving the resultant SDP under BVA is faster than under EBFM. Moreover, both SDP solutions are numerically exact with respect to voltages and branch flows. It is further shown that the SDP solution under BVA has a small optimality gap, and the BVA model is accurate in the sense that it reproduces actual system voltages.

24 POWER TRANSMISSION AND DISTRIBUTION↗

On the interplay between magnetic field and anisotropy in holographic QCD

We investigate the combined effects of anisotropy and a magnetic field in strongly interacting gauge theories by the gauge/gravity correspondence. Our main motivation is the quark-gluon plasma produced in off-central heavy-ion collisions which exhibits large anisotropy in pressure gradients as well as large external magnetic fields. We explore two different configurations, with the anisotropy either parallel or perpendicular to the magnetic field, focusing on the competition and interplay between the two. A detailed study of the RG flow in the ground state reveals a rich structure where depending on which of the two, anisotropy or magnetic field, is stronger, intermediate geometries with approximate AdS 4 × $\mathbb{R}$ and AdS 3 × $\mathbb{R}$ 2 factors arise. This competition is also manifest in the phase structure at finite temperature, specifically in the dependence of the chiral transition temperature on anisotropy and magnetic field, from which we infer the presence of inverse magnetic and anisotropic catalyses of the chiral condensate. Finally, we consider other salient observables in the theory, including the quark-antiquark potential, shear viscosity, entanglement entropy and the butterfly velocity. We demonstrate that they serve as good probes of the theory, in particular, distinguishing between the effects of the magnetic field and anisotropy in the ground and plasma states. We also find that the butterfly velocity, which codifies how fast information propagates in the plasma, exhibits a rich structure as a function of temperature, anisotropy and magnetic field, exceeding the conformal value in certain regimes.

79 ASTRONOMY AND ASTROPHYSICS↗

Microwave emission from lead zirconate titanate induced by impulsive mechanical load

This paper focuses on microwave emission from Lead zirconate titanate Pb [Zr{sub x}Ti{sub 1−x}] O{sub 3} (PZT) induced by mechanical stressing. The mechanical stress was initiated by impact of a sharp tungsten indenter on the upper surface of PZT ceramic. The sequences of microwave and current impulses, which flew from indenter to electric ground, were detected simultaneously. The voltage between the upper and lower surface of ceramic was measured to obtain the behavior of mechanical force acting on ceramic during the impact. It was found that the amplitude, form, and frequency of measured microwave impulses were different by compression and restitution phase of impact. Two different mechanisms of electron emission, responsible for microwave impulse generation, were proposed based on the dissimilar impulse behavior. The field emission from tungsten indenter is dominant during compression, whereas ferroemission dominates during restitution phase. Indeed, it was observed that the direction of the current flow, i.e., sign of current impulses is changed by transitions from compression to restitution phase of impact. The observed dissimilar behavior of microwave impulses, caused by increasing and decreasing applied force, can be used to calculate the contact time and behavior of mechanical force during mechanical impact on ceramic surface. It is shown that the generation of microwave impulses exhibits high reproducibility, impulse intensity, a low damping factor, and high mechanical failure resistance. Based on these microwave emission properties of PZT, the development of new type of stress sensor with spatial resolution of few microns becomes possible.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗

Shivalik Plasma Device-I, a glow discharge device to study the collective dynamics of dusty plasma

Using a uniquely configured glow discharge-based Shivalik Plasma Device-I, we demonstrate a variety of collective phenomena in dusty plasma away from the glow discharge region. The cylindrical glass device produces plasma using parallel disc-shaped electrodes with a smaller anode size than the cathode. The dust microparticles are initially sprinkled over the grounded cathode. These particles acquire a significant negative charge upon plasma formation, resulting in their levitation due to the balance between the Coulomb force and gravity. The new device supports the levitation of a big-sized (10 × 8 × 5 cm 3 ) three-dimensional dust cloud over the glass surface. It contrasts the dusty plasma formations in-between electrodes reported earlier. As the discharge voltage varies from high to low, the dust cloud travels from over the glass surface to between the electrodes. A complex interplay of dust void over the cathode, a sharp density gradient, and gravity lead to self-excitation of collective dust phenomena. It includes dust density waves (phase velocity, v ph ~4 cm/s), dust cloud oscillation (frequency, f = 5 Hz), sheared flow (flow velocity, v f ~ 1 cm/s), and multiple-sized dust vortices. These dust vortices provided an excellent platform for studying turbulent mixing phenomena. The power spectrum analysis agreed with two-dimensional Kolmogorov power-law scaling. This is an ideal dusty plasma apparatus where we can create or move the dust cloud to a location of choice from the glass surface to in-between the electrodes and excite one among many collective dust dynamics.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗

Self-generated electrokinetic flows from active-charged boundary patterns

We develop a hydrodynamic description of self-generated electrolyte flow in capillaries whose bounding walls feature nonuniform distributions of charge nonuniform active ionic fluxes. The hydrodynamic velocity arising in such a system has components that are forbidden by symmetry in the absence of charge and fluxes. However, when these two boundary mechanisms are simultaneously present, they can lead to a symmetry broken state where steady flows with both unidirectional and circulatory components emerge. We show that these flow states arise when modulated boundary patterns of charge and fluxes are offset by a flux-charge phase difference, which is associated with the separation between sites of their peak densities on the wall. Mismatch in diffusivity of cationic and anionic species can modify the flow states and becomes an enhancing factor when fluxes of both ion species are being produced together at the same site. We demonstrate that this mechanism can be realized with a microfluidic generator that is powered by enzyme-coated patches that catalyze reactants in the solution to produce fluxes of ions. The local ionic elevation or depletion, which disrupts a nonuniform double layer, promotes self-induced gradients yielding persistent body forces to generate bulk fluid motion. Our work quantifies a boundary-driven mechanism behind self-sustained electrolyte flow in confined environments that exists without any external bulk-imposed fields or gradients. It provides a theoretical framework for understanding the combined effect of active and charged boundaries that are relevant in biological or soft matter systems, and can be utilized in electrofluidic and iontronic applications.

active matter↗

Numerical solution of 2D wet steam flow with non-equilibrium condensation and real thermodynamics

An approach to modeling of wet steam flow with non-equilibrium condensation phenomenon is presented. The first part of our flow model is homogeneous Euler system of transport equations for mass, momentum and total energy of wet steam (mixture). The additional second part describes liquid phase via non-homogeneous system of transport equations for moments of droplets number distribution function and relies on corrected classical nucleation theory. Moment equations are closed by linearization of droplet growth rate model. All necessary relations for thermodynamic properties of steam are provided by IAPWS set of equations. However, properties of condensate are simply modeled by liquid saturation data. Two real equations of state are implemented. Recently developed CFD formulation for entropy (does not require iteration process) and so-called IAPWS special gas equation for Helmholtz energy (one iteration loop is necessary). Flow model is validated on converging-diverging supersonic nozzle with Barschdorff geometry. Simulations were performed by in-house CFD code based on finite volume method and stiff character of equations was solved by symmetrical time operator splitting. Achieved results satisfactorily agreed with experimental data.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗

Experimental and computational investigation of interactive flow induced oscillations of two tandem rough cylinders at 3×10 4 ≤Re≤1.2×10 5

The interactive flow induced oscillations (FIO) of two adjacent, elastically mounted, rigid, tandem, locally-rough cylinders in transverse flow direction are analyzed utilizing two-dimensional Unsteady Reynolds-Averaged Navier-Stokes (2-D URANS) equations and verified experimentally in the proximity-wake region. Three sets of experiments and simulations (K = 600N/m, ζ = 0.14; K = 600N/m, ζ = 0.26; K = 1,200N/m, ζ = 0.26; K is spring stiffness, ζ is damping ratio) of two tandem cylinders with turbulence stimulation are tested and simulated for Reynolds number in the range of 30,000 = Re ≤ 120,000. The reduced velocity range is U* = 2.48–14.22, the mass ratio is m* = 1.343, and the center-to-center in-flow spacing to diameter ratio is d/D = 2.57. The characteristics of amplitude response, frequency response, lift force, and interactive wake patterns are presented and discussed. The trends of the amplitude and frequency responses from numerical simulations are in good agreement with experimental results. The main conclusions of Reynolds number effect on interactive flow induced oscillations are: (1) Five significant flow patterns between two tandem locally-rough cylinders for different Reynolds numbers are observed through analyzing the complex but stable interactions between vortices and cylinders. (2) In the initial and upper VIV branches, the downstream cylinder's FIO is seriously interfered by the wake of the upstream cylinder. (3) The downstream cylinder is strongly impinged by the vortices shed from the upstream cylinder resulting in nearly 180O out-of-phase oscillations in transition from VIV to galloping and in-phase oscillations in galloping.

42 ENGINEERING↗

A Comprehensive Analysis of Macrosegregation Formation During Twin-Roll Casting

A two-phase Eulerian–Eulerian volume-averaged model is used to predict the formation of macrosegregation during the twin-roll casting of inoculated Al-4 wt pct Cu alloys. For low solid fractions, the equiaxed crystals are modeled according to the submerged object approach. However, above a given transition limit, they are assumed to behave like a viscoplastic material. This means that the solid phase behaves as a coherent structure that can influence the motion of the liquid. Such approach allows one to take into account the flow dynamics arising from the occurrence of both solidification and hot rolling simultaneously, which usually occurs in twin-roll casting. Therefore, it is possible to explain the origin of the macrosegregation patterns obtained in the simulations based on the relative motion between the phases. Compression-induced expulsion of segregated melt is observed as a result of the deformation of the solidifying shells. Such occurrence leads to a negative macrosegregation region in the outer part of the as-cast strip. Then, because the solute-enriched melt is squeezed out toward adjacent regions, two positively segregated bands can be found near the center of the domain. Furthermore, it is shown how solidification-induced feeding weakens the absolute value of the negative and positive segregation bands.

36 MATERIALS SCIENCE↗

UNH TDP - Concurrent Measurements of Inflow, Power Performance, and Loads for a Grid-Synchronized Vertical Axis Cross-Flow Turbine Operating in a Tidal Estuary

This data was collected between October 12 and December 15 of 2021 at the University of New Hampshire (UNH) and Atlantic Marine Energy Center (AMEC) turbine deployment platform (TDP). This data set includes over 29 days of grid connected turbine operation during this 65 day time frame. The priority for this measurement campaign was to collect data while the turbine was electrically connected to the grid by means of a rectifier and inverter. The Fall_2021_UNH_Measurement_Timeline.png highlights when each instrument was functioning and the Fall_2021_UNH_Test_Log.jpg indicates the four main regions for analysis available from this measurement campaign. The TDP is a floating structure moored on the Portsmouth facing side of Memorial Bridge pier #2, which spans the Piscataqua River between Portsmouth, NH and Kittery, ME. The Piscataqua River connects the Great Bay Estuary to the Gulf of Maine and the river currents are dominated by tidal forcing with water velocities exceeding 2.5 m/s during spring ebb tides at this site which were previously characterized by Kaelin Chancey (Assessment Of The Localized Flow And Tidal Energy Conversion System At An Estuarine Bridge - UNH MS Thesis 2019). The turbine under test was a modified New Energy Corporation (Calgary, CA) model EVG-025 4-blade H-Darrius type vertical axis cross flow turbine that rotates in the clockwise direction with a rotor diameter of 3.2m and blade length of 1.7m. The hydro-foil profile was a NACA 0021 with a 10 inch chord length and a blade preset pitch angle of +4deg with a positive angle corresponding with the toe in direction. The standard EVG-025 has a rotor diameter of 3.4m and its rated power output is 25kW at 3 m/s. The rotor diameter was reduced to accommodate the size of the existing TDP moon-pool. This project was pursued to quantify device performance for cross flow turbines operating in a marine environment. Accurate physical models, to characterize cross flow turbine performance, require real operational data sets due to the complexity of blade fluid interactions. This data can help support model development which will help predict turbine performance when analyzing perspective project locations in the future. Instrumentation was deployed to measure; water speed/direction, electrical power output, turbine shaft speed, turbine thrust force, and platform motion. Concurrent measurements of these parameters allow for correlations (cause and affect) to be inferred, allowing for characterization of device performance over a range of operating conditions. Water currents were measured using Acoustic Doppler Current Profilers (ADCP's) and Acoustic Doppler Velocimeters (ADV's) directly upstream and downstream of the turbine for inflow, wake and turbulence measurements. Electrical power output was measured using the Voltsys rectifier and the Shark power meter. Shaft speed was calculated based on the Voltsys measurements of the permanent magnet three phase generator AC generation frequency, coupled directly to the cross flow turbine under test (i.e., no gear box). Platform motions were captured using a Yost IMU (inertial measurement unit). Turbine thrust loading was measured using a reaction arm about the turbine deployment platform spanning beam, where two bi-directional load cells were connected to the system via a pinned connection. This submission includes zipped folders for each instrument containing quality controlled (QC'd) data in daily .csv files for the relevant duration specific to each instrument, along with separate .csv file that contains the units for each variable. Some instrument daily files are quite large and can pose a challenge for a visual spreadsheet editor to open. A processing software like MATLAB or Python is recommended. Note the degree of QC varied between each instrument due to time constraints. Particular time and attention was given to perform quality control tests on the acoustic based instruments that are particularly suscep...

16 TIDAL AND WAVE POWER↗

In-Situ Blade Strain Measurements of a Crossflow Turbine Operating in a Tidal Flow

This data was collected between October 25 and December 12 of 2022 at the University of New Hampshire (UNH) and Atlantic Marine Energy Center (AMEC) turbine deployment platform (TDP). The goal was to collect blade strain data from a crossflow turbine operating in a tidal flow. A table in ('Deployment Schedule.PNG') outlines the various dates when each instrument was operational, and more details can be found via literature listed in 'Related Publications'.txt. This dataset includes zipped folders for each instrument containing data in .csv files for the relevant duration specific to each instrument, along with separate README file for each measurement. Some instrument files are quite large and can pose a challenge for a visual spreadsheet editor to open. A processing software like MATLAB or Python is recommended. All data contained in this submission is unfiltered/unprocessed data unless otherwise noted in the README file. Blade strain was measured using 8 foil-based strain gauges along the span of a single turbine blade. Water currents were measured using Acoustic Doppler Current Profilers (ADCP's) and Acoustic Doppler Velocimeters (ADV's) both upstream and downstream of the turbine for inflow, wake and turbulence measurements. Electrical power output was measured using the Voltsys rectifier. Shaft speed was calculated based on the Voltsys measurements of the permanent magnet three phase generator AC generation frequency, coupled directly to the cross flow turbine under test (i.e., no gear box). Platform motions were captured using a Yost IMU (inertial measurement unit). Turbine thrust loading was measured using a reaction arm about the turbine deployment platform spanning beam, where two bi-directional load cells were connected to the system via a pinned connection. The TDP is a floating structure moored on the Portsmouth facing side of Memorial Bridge pier #2, which spans the Piscataqua River between Portsmouth, NH and Kittery, ME. The Piscataqua River connects the Great Bay Estuary to the Gulf of Maine and the river currents are dominated by tidal flow with water velocities exceeding 2.5 m/s during spring ebb tides at this site which were previously characterized by Chancey 2019. The turbine under test was a modified New Energy Corporation (Calgary, CA) model EVG-025 4-blade H-Darrius type vertical axis cross flow turbine that rotates in the clockwise direction with a rotor diameter of 3.2m and blade length of 1.7m. The hydro-foil profile was a NACA 0021 with a 10 inch chord length and a blade preset pitch angle of +4deg with a positive angle corresponding with the toe in direction. The standard EVG-025 has a rotor diameter of 3.4m and its rated power output is 25kW at 3 m/s. The rotor diameter was reduced to accommodate the size of the existing TDP moon-pool. A single blade of this turbine was further modified to accommodate 8 full-bridge strain gauges (Bharath et al 2023, Bichanich et al 2024). For power performance and other relevant details on the turbine and its characteristics, see O'Byrne 2022.

16 TIDAL AND WAVE POWER↗

Evaluation of kriging based surrogate models constructed from mesoscale computations of shock interaction with particles

Macro-scale computations of shocked particulate flows require closure laws that model the exchange of momentum/energy between the fluid and particle phases. Closure laws are constructed in this work in the form of surrogate models derived from highly resolved mesoscale computations of shock-particle interactions. The mesoscale computations are performed to calculate the drag force on a cluster of particles for different values of Mach Number and particle volume fraction. Two Kriging-based methods, viz. the Dynamic Kriging Method (DKG) and the Modified Bayesian Kriging Method (MBKG) are evaluated for their ability to construct surrogate models with sparse data; i.e. using the least number of mesoscale simulations. It is shown that if the input data is noise-free, the DKG method converges monotonically; convergence is less robust in the presence of noise. The MBKG method converges monotonically even with noisy input data and is therefore more suitable for surrogate model construction from numerical experiments. This work is the first step towards a full multiscale modeling of interaction of shocked particle laden flows.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗

Groundwater Remediation in a Flood plain Aquifer at Shiprock, New Mexico - 16097

The Shiprock, New Mexico, Disposal Site is the location of a former uranium and vanadium ore-processing mill that operated from 1954 to 1968. During milling years, tailings leachate and other mill-related liquids migrated into underlying sediments, resulting in the contamination of groundwater beneath the river terrace containing the mill and a nearby flood plain alluvial aquifer adjacent to the San Juan River. The US DOE Office of Legacy Management manages the site and is implementing the current groundwater remedy for the flood plain area, consisting of natural flushing supplemented by extraction of alluvial groundwater to accelerate reduction in contaminant concentrations. The alluvial aquifer contains elevated concentrations of sulfate, uranium, and nitrate derived largely from the historical eastward migration of groundwater through terrace alluvium and underlying bedrock to the flood plain. The bedrock formation beneath the entire Shiprock site is Mancos shale, which forms an escarpment that separates the terrace from the flood plain. Contamination in the flood plain alluvial aquifer is influenced by a dynamic flow system that changes seasonally and from year to year. Simulations with a flood plain flow model based on monitored groundwater levels and coincident river-surface elevations show that background groundwater flow, unaffected by remediation pumping, is characterized by distinct hydraulic conditions for three separate periods each year. During months of low river flow in winter and early spring, river losses to the aquifer create a large hypo-rheic zone in the south half of the flood plain. Simultaneously, recharge of continually flowing surface water emptying onto the north half of the flood plain from Bob Lee Wash creates divergent, radial flow from the wash outlet and diverts northwestward-migrating contaminant plumes to the northeast where they discharge to the river. Subsequent bank storage processes in May and June from high snow melt runoff change background flow directions, increasing the spread of contamination in the alluvium. From mid-summer through fall, river flows are typically similar in value to those observed prior to the onset of snow melt, but groundwater elevations in the aquifer are noticeably lower than water levels observed in winter and early spring and may induce river losses to the aquifer. Several different contaminant sources have impacted the alluvial aquifer. Much of the contamination originated as tailings leachate and raffinate wastewater that infiltrated the terrace subsurface and eventually reached the flood plain at the escarpment. Additional sources of contamination in the aquifer included discharge of mill effluent to Bob Lee Wash and a pond at the base of the escarpment, and aqueous mobilization of solid-phase contamination in the form of windblown deposits and contaminants adsorbed to alluvial sediments. The degree to which remnant, secondary-source processes, such as leaching of solid-phase deposits and discharge of terrace groundwater across the escarpment, contribute to existing contaminant plumes is uncertain. The flood plain remediation system consists of two groundwater extraction wells, pumping from two horizontal wells placed in trenches near the base of the escarpment, a sump collecting discharges from seeps in the escarpment wall, and discharge of collected water to an evaporation pond on the terrace. Flow-model simulations indicate that most contaminated areas are captured by remediation pumping, resulting in several zones of freshwater between the river and the escarpment. Despite the highly transient nature of groundwater flow beneath the flood plain and the varied contaminant sources, initiation of remediation pumping in 2003 and coordinated operation of the system's various components have successfully removed large amounts of contaminant mass and helped prevent discharge of contaminated groundwater to the river. The percentage reductions of dissolved sulfate, uranium, and nitrate mass in the aquifer estimated for the first 9 years of remediation range from 40% to 72%. (authors)

12 MANAGEMENT OF RADIOACTIVE AND NON-RADIOACTIVE W↗

Transient Cold Flow Simulation of Fast Fluidized Bed Fuel Reactors for Chemical-Looping Combustion

Circulating fluidized bed in chemical-looping combustion (CLC) is a recent technology that provides great advantage for gas–solid interaction and efficiency. In order to obtain a thorough understanding of this technology and to assess its effectiveness for industrial scale deployment, numerical simulations are conducted. Computational fluid dynamics (CFD) simulations are performed with dense discrete phase model (DDPM) to simulate the gas–solid interactions. CFD commercial software ansysfluent is used for the simulations. Two bed materials of different particle density and diameter, namely the molochite and Fe100, are used in studying the hydrodynamics and particle behavior in a fuel reactor corresponding to the experimental setup of Haider et al. (2016, “A Hydrodynamic Study of a Fast-Bed Dual Circulating Fluidized Bed for Chemical Looping Combustion,” Energy Technol., 4(10), pp. 1254–1262.) at Cranfield University in the UK. Both the simulations show satisfactory agreement with the experimental data for both the static pressure and volume fraction at various heights above the gas inlet in the reactor. It is found that an appropriate drag law should be used in the simulation depending on the particle size and flow conditions in order to obtain accurate results. Furthermore, the simulations demonstrate the ability of CFD/DDPM to accurately capture the physics of circulating fluidized bed-based CLC process at pilot scale which can be extended to industrial scale projects.

22 GENERAL STUDIES OF NUCLEAR REACTORS↗