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DOE OSTI2014

Gasification Characteristics of Coal/Biomass Mixed Fuels

A research project was undertaken that had the overall objective of developing the models needed to accurately predict conversion rates of coal/biomass mixtures to synthesis gas under conditions relevant to a commercially-available coal gasification system configured to co-produce electric power as well as chemicals and liquid fuels. In our efforts to accomplish this goal, experiments were performed in an entrained flow reactor in order to produce coal and biomass chars at high heating rates and temperatures, typical of the heating rates and temperatures fuel particles experience in real systems. Mixed chars derived from coal/biomass mixtures containing up to 50% biomass and the chars of the pure coal and biomass components were subjected to a matrix of reactivity tests in a pressurized thermogravimetric analyzer (TGA) in order to obtain data on mass loss rates as functions of gas temperature, pressure and composition as well as to obtain information on the variations in mass specific surface area during char conversion under kinetically-limited conditions. The experimental data were used as targets when determining the unknown parameters in the chemical reactivity and specific surface area models developed. These parameters included rate coefficients for the reactions in the reaction mechanism, enthalpies of formation and absolute entropies of adsorbed species formed on the carbonaceous surfaces, and pore structure coefficients in the model used to describe how the mass specific surface area of the char varies with conversion. So that the reactivity models can be used at high temperatures when mass transport processes impact char conversion rates, Thiele modulus – effectiveness factor relations were also derived for the reaction mechanisms developed. In addition, the reactivity model and a mode of conversion model were combined in a char-particle gasification model that includes the effects of chemical reaction and diffusion of reactive gases through particle pores and energy exchange between the particle and its environment. This char-particle gasification model is capable of predicting the average mass loss rates, sizes, apparent densities, specific surface areas, and temperatures of the char particles produced when co-firing coal and biomass to the type environments established in entrained flow gasifiers operating at high temperatures and elevated pressures.

01 COAL, LIGNITE, AND PEAT↗

DOE OSTI2014

Electromagnetic Extended Finite Elements for High-Fidelity Multimaterial Problems LDRD Final Report

Surface effects are critical to the accurate simulation of electromagnetics (EM) as current tends to concentrate near material surfaces. Sandia EM applications, which include exploding bridge wires for detonator design, electromagnetic launch of flyer plates for material testing and gun design, lightning blast-through for weapon safety, electromagnetic armor, and magnetic flux compression generators, all require accurate resolution of surface effects. These applications operate in a large deformation regime, where body-fitted meshes are impractical and multimaterial elements are the only feasible option. State-of-the-art methods use various mixture models to approximate the multi-physics of these elements. The empirical nature of these models can significantly compromise the accuracy of the simulation in this very important surface region. We propose to substantially improve the predictive capability of electromagnetic simulations by removing the need for empirical mixture models at material surfaces. We do this by developing an eXtended Finite Element Method (XFEM) and an associated Conformal Decomposition Finite Element Method (CDFEM) which satisfy the physically required compatibility conditions at material interfaces. We demonstrate the effectiveness of these methods for diffusion and diffusion-like problems on node, edge and face elements in 2D and 3D. We also present preliminary work on h -hierarchical elements and remap algorithms.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗

DOE OSTI2017

Identification and Characterization of Thermal Fluid Phenomena Associated with Selected Operating/Accident Scenarios in Modular High Temperature Gas-cooled Reactors

Dominant phenomena are identified and characterized for the loss-of-forced-convection (LOFC) scenario, the depressurized loss-of-forced-convection (DLOFC) scenario, and the moisture ingress scenario with relief valves available scenario. These scenarios are considered for the modular high temperature gas-cooled reactor (MHTGR) baseline design—with both a prismatic core and a pebble-bed core. The objectives of this effort, described in the above paragraph, were achieved by following a methodology identified by the U.S. Nuclear Regulatory Commission (NRC) and recommended in their Regulatory Guide 1.203. The methodology employed is described. For the above scenarios, baseline phenomena identification and ranking tables (PIRTs) generated by a NRC-sponsored effort in 2008 for the LOFC and DLOFC scenarios and a baseline PIRT generated by a Department of Energy-sponsored effort in 2011 by their Next Generation Nuclear Plant (NGNP) Moisture Ingress Assessment Committee were used to identify the dominant phenomena and existing levels-of-knowledge. Ten dominant phenomena (with only medium or low levels-of-knowledge) were identified for the LOFC and DLOFC scenarios including: (1) Inlet plenum stratification and plumes, (2) core coolant flow distribution, (3) radiant heat transfer from the top of the core to the upper vessel head, (4) reactor cavity air circulation and heat transfer, (5) reactor cavity cooling system behavior, (6) decay heat distributions, (7) core effective thermal conductivity, (8) molecular diffusion in air ingress DLOFC, (9) duct exchange flow, (10) phenomena that affect cavity gas composition for air-ingress. Five dominant phenomena, with high levels of knowledge, were identified for the moisture-ingress scenario with relief valves available including: (1) flow through break, (2) moisture level in the primary, (3) transport to moisture monitor, (4) moisture monitor instrument response, and (5) heat removal by shutdown cooling system. These phenomena are discussed and characterized. A listing of experiments—both completed and ongoing—is given with a view toward including data useful for further more detailed examination of the dominant phenomena listed in the previous paragraph. Note that only data for the LOFC and DLOFC scenarios are listed—since the moisture ingress scenario with relief valves available –have been identified as having adequate levels-of-knowledge by the PIRT committee. Finally, a preliminary computational fluid dynamics (CFD) calculation of inlet plenum stratification and plumes is described. Techniques employed for this calculation are typical for preliminary scoping calculations performed to validate numeric tools.

11 NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗

DOE OSTI2017

(Project 14-6770) An Investigation to Establish Multiphysical Property Dataset of Nuclear Materials Based on in-situ Observations and Measurements

In-core nuclear materials including fuel pins and cladding materials fail due to issues including corrosion, mechanical wear, and pellet cladding interaction. In most such scenario microstructure dependent and corrosioninduced chemistry dependent property changes significantly affect performance of cladding, pellet, and housing. Emphasis of this work was on replace conventional pellet-cladding material models with a new straingradient viscoplasticity model that is informed by transmission electron microscopy (TEM) based measurements and by nanomechanical Raman spectroscopy (NMRS) based measurements. The TEM measurements are quantitative in nature and therefore reveal stress-strain relations with simultaneous insights into mechanisms of deformation at nanoscale. The NMRS measurements reveal the similar information at mesoscale along with additional information on relating local microstructural stresses with applied stresses. The resulting information is used to fit constants in the strain gradient viscoplasticity model as well as to validate one. During TEM measurements, a micro-electro-mechanical system based setup was developed with mechanical actuation, sensing, heating, and electrical loading. Contrary to post-mortem analysis or qualitative visualization, this setup combines direct visualization of the mechanisms behind deformation with measurement of stress, strain, thermal and electrical properties. The unique research philosophy of visualizing the microstructure at high resolution while measuring the properties led to fundamental understanding in grain size and temperature effects on measured mechanical properties such as fracture toughness. A key contribution is the role of mechanical loading boundary conditions to deconvolute the insitu TEM based nanoscale and NMRS based mesoscale data to bulk behavior. First the literature based pellet cladding mechanical interaction model based on the work of Retel’s and Williamson’s in literature work to predict tempurature and stress distribution in cladding and pellet at normal operating condition was analyzed. Later the data was fitted to find constants for a viscoplastic strain gradient model. The developed model still needs to be refined and calibrated using various experimental results. That remains the focus of future work. Overall, a major thrust of the work was therefore on active control of the microstructure (grain size, defect density and types) exploiting the multi-physics coupling in materials. In particular, using experiments the synergy of current density, mechanical stress and temperature were studied to annihilate defects and recrystallize grains. The developed model is being examined for implementation in BISON. Multiple invited talks, international journal publications, and conference publications were performed by students supported on this work. Another output is support multiple PhD and masters thesis students who will be an important asset for future basic nuclear research. Future Work Recommendations: A nuclear reactor operates under significant variations of thermal loads due to energy cycling and mechanical loads due to constraint effects. Significant thermal and chemical diffusion takes place at the pallet-cladding level. While the proposed work established new experimental approach and new dataset for Zircaloy-4, the irradiation level was in the range of 1-2 dpa. Samples with higher dpa need to be examined. Therefore, a continual of support of the performed work is essential. Currently, these are the only experiments that can measure the produced data. The work also needs to be extended to different fuel types and cladding types such as SiC and FeCrAl based claddings. A combination of datasets for these materials can then be used to analyze accurately predict behavior of critical pellet cladding systems in accident scenario with high heat flux and high thermal loads. This is a BIG unknown as if now.

11 NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗

DOE OSTI2017

Stochastic modeling of catalytic processes in nanoporous materials: Beyond mean-field approach

Transport and reaction in zeolites and other porous materials, such as mesoporous silica particles, has been a focus of interest in recent years. This is in part due to the possibility of anomalous transport effects (e.g. single-file diffusion) and its impact in the reaction yield in catalytic processes. Computational simulations are often used to study these complex nonequilibrium systems. Computer simulations using Molecular Dynamics (MD) techniques are prohibitive, so instead coarse grained one-dimensional models with the aid of Kinetic Monte Carlo (KMC) simulations are used. Both techniques can be computationally expensive, both time and resource wise. These coarse-grained systems can be exactly described by a set of coupled stochastic master equations, that describe the reaction-diffusion kinetics of the system. The equations can be written exactly, however, coupling between the equations and terms within the equations make it impossible to solve them exactly; approximations must be made. One of the most common methods to obtain approximate solutions is to use Mean Field (MF) theory. MF treatments yield reasonable results at high ratios of reaction rate k to hop rate h of the particles, but fail completely at low k=h due to the over-estimation of fluxes of particles within the pore. We develop a method to estimate fluxes and intrapore diffusivity in simple one- dimensional reaction-diffusion models at high and low k=h, where the pores are coupled to an equilibrated three-dimensional fluid. We thus successfully describe analytically these simple reaction-diffusion one-dimensional systems. Extensions to models considering behavior with long range steric interactions and wider pores require determination of multiple boundary conditions. We give a prescription to estimate the required parameters for these simulations. For one dimensional systems, if single-file diffusion is relaxed, additional parameters to describe particle exchange have to be introduced. We use Langevin Molecular Dynamics (MD) simulations to assess these parameters.

36 MATERIALS SCIENCE↗

DOE OSTI2019

Linking the Codependence of Grain Boundary Structure and Density to Defect Evolution Mechanisms during Radiation Damage

There is little understanding of the direct link between grain boundary character and density, and defect denuded zones. For example, the role of reduced grain size to the nanocrystalline regime and subsequent increase in grain boundary density is not fully understood in the context of dislocation or void behavior near grain boundaries. In addition, little is understood experimentally on how defect absorption changes the structure of the grain boundary during irradiation and may play a role in the migration of defects and solutes. This work aims to define a framework for understanding the origin of radiation damage mechanisms in model BCC and FCC nanocrystalline materials, on which a foundation of radiation tolerant material development can be built. The key questions that will be addressed by this work are: 1. What is the influence of GB density and GB character (GBC) on radiation damage accumulation near grain boundaries in model nanocrystalline FCC and BCC alloys; how are these two effects connected? 2. In the context of radiation induced segregation (RIS), what effect does species dependent interstitial diffusion have on the GB chemistry in light of these two dependencies? 3. How does grain boundary sink efficiency evolve with radiation over time? In situ and analytical transmission electron microscopy techniques are used to study both pure and alloy nanocrystalline materials under irradiation. TEM samples prepared from thin films will be irradiated in-situ, allowing for dynamic observation of the behavior of the alloy under ion irradiation. The key findings from this program were (1) the control of thin film texture via sputtering; (2) the development of characterization tools for defects and grain boundary quantification; (3) the development of new techniques for defect characterization toward high throughput analysis; (4) a mapped out parameter space for defect evolution as a function of grain size and grain boundary character; and finally (5) an indication of sink efficiency and its stability during irradiation.

36 MATERIALS SCIENCE↗

DOE OSTI2020

Heat Loss Correction Factor for Fireball Yield Measurements

Fireball yield calculations are performed using Taylor’s radius equation. However, at early times, the x-ray diffusion process has a significant effect on the size of the fireball, and at late times the shock wave degenerates into an acoustic wave. Thus, earlier research determined that the range of validity for Taylor’s equation was in the scaled time regime of 0.004–0.008 s. So, when performing a yield calculation, the only values that are analyzed are those that lie within that range of validity. While Taylor’s equations offer an approximation of the scaled yield, they also rely on several assumptions. For example, the equations assume that the shock wave is adiabatic, when, in fact, the first light pulse on the nuclear test films, which occurs as the shock wave is forming, suggests that the shock wave is not adiabatic. Furthermore, the amount of heat loss from the shock wave that occurs prior to the scaled time regime of 0.004–0.008 s can change significantly as a function of air density. This may cause the shock wave radius to be smaller relative to the assumed adiabatic shock wave. Therefore, the objective of this project was to determine the correction factor for heat transfer, which should be applied in order to produce a more accurate approximation of the weapon’s yield.

45 MILITARY TECHNOLOGY, WEAPONRY, AND NATIONAL DEF↗

DOE OSTI2016

HEATING OF THE PARTIALLY IONIZED SOLAR CHROMOSPHERE BY WAVES IN MAGNETIC STRUCTURES

In this paper, we show a “proof of concept” of the heating mechanism of the solar chromosphere due to wave dissipation caused by the effects of partial ionization. Numerical modeling of non-linear wave propagation in a magnetic flux tube, embedded in the solar atmosphere, is performed by solving a system of single-fluid quasi-MHD equations, which take into account the ambipolar term from the generalized Ohm’s law. It is shown that perturbations caused by magnetic waves can be effectively dissipated due to ambipolar diffusion. The energy input by this mechanism is continuous and shown to be more efficient than dissipation of static currents, ultimately leading to chromospheric temperature increase in magnetic structures.

79 ASTRONOMY AND ASTROPHYSICS↗

DOE OSTI2014

Three-phase numerical model for subsurface hydrology in permafrost-affected regions (PFLOTRAN-ICE v1.0)

Degradation of near-surface permafrost due to changes in the climate is expected to impact the hydrological, ecological and biogeochemical responses of the Arctic tundra. From a hydrological perspective, it is important to understand the movement of the various phases of water (gas, liquid and ice) during the freezing and thawing of near-surface soils. We present a new non-isothermal, single-component (water), three-phase formulation that treats air as an inactive component. This single component model works well and produces similar results to a more complete and computationally demanding two-component (air, water) formulation, and is able to reproduce results of previously published laboratory experiments. A proof-of-concept implementation in the massively parallel subsurface flow and reactive transport code PFLOTRAN is summarized, and parallel performance of that implementation is demonstrated. When water vapor diffusion is considered, a large effect on soil moisture dynamics is seen, which is due to dependence of thermal conductivity on ice content. A large three-dimensional simulation (with around 6 million degrees of freedom) of seasonal freezing and thawing is also presented.

54 ENVIRONMENTAL SCIENCES↗

DOE OSTI2014

One-Dimensional Reaction-Diffusion Simulation of Cu Migration in Polycrystalline CdTe Solar Cells

In this work, we report on developing 1D reaction-diffusion solver to understand the kinetics of p-type doping formation in CdTe absorbers and to shine some light on underlying causes of metastabilities observed in CdTe PV devices. Evolution of intrinsic and Cu-related defects in CdTe solar cell has been studied in time-space domain self-consistently with free carrier transport and Poisson equation. Resulting device performance was simulated as a function of Cu diffusion anneal time showing pronounced effect the evolution of associated acceptor and donor states can cause on device characteristics. Although 1D simulation has intrinsic limitations when applied to poly-crystalline films, the results suggest strong potential of the approach in better understanding of the performance and metastabilities of CdTe photovoltaic device.

14 SOLAR ENERGY↗

DOE OSTI2014

Book of Extended Abstracts IWCE 2014

14 SOLAR ENERGY↗

DOE OSTI2014

CdTe Solar Cells: The Role of Copper

14 SOLAR ENERGY↗

DOE OSTI2022

Understanding Low Level Jets in the US Atlantic Offshore

Low level jets (LLJs) in the atmosphere exhibit a local windspeed maximum in the boundary layer, with positive shear beneath the jet and negative shear above the jet. Wind turbines tend to experience increased loads with varying wake recovery characteristics in the presence of an LLJ, therefore understanding the mechanism and impact of LLJs is crucial to wind energy development. The US Mid-Atlantic offshore region is a huge potential wind energy resource, yet LLJs in this area are poorly understood. In particular, the coastal offshore environment does not exhibit the same diurnal cycle that leads to strong LLJs in the well-characterized Great Plains region. In this study, we use the Weather Research and Forecasting model (WRF) plus lidar buoy data to identify case studies for LLJ events in 2020 in the New York Bight. A reduced order model is presented to explain the onset of these events based on the competing effects of baroclinicity and eddy diffusivity. Finally, using the macro-scale WRF, we drive a micro-scale large eddy simulation (LES) to generate a more detailed characterization of the Marine Boundary Layer during an LLJ. Gaining a better understanding of LLJs and their impacts on offshore wind in the mid-Atlantic is crucial for a transition toward renewable energy.

atmospheric boundary layer↗

DOE OSTI2019

Time-Resolved PIV Measurements of Flow Field at the Exit of a Diffuser Mounted on a Rotating Detonation Combustor

Time-resolved particle image velocimetry at 30 kHz is applied to the exhaust flow field of a RDC system configured with a diffuser geometry and a converging-diverging (CD) nozzle. The RDC is operated with methane fuel and oxygen-enriched air, motivated by power generation applications. The measured flow-field is discretized into axial and non-axial velocity components. Results are shown to characterize the flow-field across a cord length at the exit plane. Instantaneous contours of the two velocity components, and 1D histograms of velocity components, and 2D histograms of total velocity and tilt angle are shown at multiple locations in the flow. Repeatability of the data is evaluated by comparing tests conducted at similar flow rates. Results are presented for a baseline test case, and test cases showing the effect of reactant higher flow rate and CD nozzle geometry. Finally, the results are compared to a previous RDC study without the diffuser to compare the effectiveness of the diffuser and CD nozzle designs in mitigating the flow periodicity at the combustor exit.

particle image velocimetry, pressure gain combusti↗

DOE OSTI2019

Time-Resolved PIV Measurements of Flow Field at Diffuser Exit Downstream of a Rotating Detonation Combustor

03 NATURAL GAS↗

DOE OSTI2014

Ion Exchange Distribution Coefficient Tests and Computer Modeling at High Ionic Strength Supporting Technetium Removal Resin Maturation

The primary treatment of the tank waste at the DOE Hanford site will be done in the Waste Treatment and Immobilization Plant (WTP) that is currently under construction. The baseline plan for this facility is to treat the waste, splitting it into High Level Waste (HLW) and Low Activity Waste (LAW). Both waste streams are then separately vitrified as glass and poured into canisters for disposition. The LAW glass will be disposed onsite in the Integrated Disposal Facility (IDF). There are currently no plans to treat the waste to remove technetium, so its disposition path is the LAW glass. Due to the water solubility properties of pertechnetate and long half-life of 99 Tc, effective management of 99 Tc is important to the overall success of the Hanford River Protection Project mission. To achieve the full target WTP throughput, additional LAW immobilization capacity is needed, and options are being explored to immobilize the supplemental LAW portion of the tank waste. Removal of 99 Tc, followed by off-site disposal, would eliminate a key risk contributor for the IDF Performance Assessment (PA) for supplemental waste forms, and has potential to reduce treatment and disposal costs. Washington River Protection Solutions (WRPS) is developing some conceptual flow sheets for supplemental LAW treatment and disposal that could benefit from technetium removal. One of these flowsheets will specifically examine removing 99 Tc from the LAW feed stream to supplemental immobilization. To enable an informed decision regarding the viability of technetium removal, further maturation of available technologies is being performed. This report contains results of experimental ion exchange distribution coefficient testing and computer modeling using the resin SuperLig ® 639 a to selectively remove perrhenate from high ionic strength simulated LAW. It is advantageous to operate at higher concentration in order to treat the waste stream without dilution and to minimize the volume of the final wasteform. This work examined the impact of high ionic strength, high density, and high viscosity if higher concentration LAW feed solution is used. Perrhenate (ReO 4 - ) has been shown to be a good nonradioactive surrogate for pertechnetate in laboratory testing for this ion exchange resin, and the performance bias is well established. Equilibrium contact testing with 7.8 M [Na + ] average simulant concentrations indicated that the SuperLig ® 639 resin average perrhenate distribution coefficient was 368 mL/g at a 100:1 phase ratio. Although this indicates good performance at high ionic strength, an equilibrium test cannot examine the impact of liquid viscosity, which impacts the diffusivity of ions and therefore the loading kinetics. To get an understanding of the effect of diffusivity, modeling was performed, which will be followed up with column tests in the future.

12 MANAGEMENT OF RADIOACTIVE AND NON-RADIOACTIVE W↗

DOE OSTI2015

Indium and gallium diffusion through zirconia in the TiN/ZrO{sub 2}/InGaAs stack

Angle-resolved X-ray Photoelectron Spectroscopy (ARXPS) was applied to the TiN/ZrO{sub 2}/InGaAs stack to assess its thermal stability. Through a robust ARXPS analysis, it was possible to observe subtle effects such as the thermally induced diffusion of substrate atomic species (In and Ga) through the dielectric layer. The detailed characterization of the film structure allowed for assessing the depth profiles of the diffused atomic species by means of the scenarios-method. Since the quantification for the amount of diffused material was done at different temperatures, it was possible to obtain an approximate value of the activation energy for the diffusion of indium through zirconia. The result is very similar to the previously reported values for indium diffusion through alumina and through hafnia.

36 MATERIALS SCIENCE↗

DOE OSTI2013

Modeling of feature profile evolution for ion etching

A kinetic model is presented to investigate the profile evolution during ion etching. The effects of ion sputtering, redeposition, and diffusion processes are all taken into consideration in the formation mechanism of surface profile. The dominant factors accounting for the surface smoothening and roughening during ion etching are well explained in this study. Under high ion flux or ion energy, the sputtering effect plays a controlling role in roughening the surface profile with a high etching rate. While decreasing ion flux or ion energy, the surface profile is smoothened by the diffusion mechanism with a long time ion irradiation. For a low temperature, the characteristic length of nanostructures decreases with a sputtered feature profile due to the low mobility. Our simulation results are consistent well with many experimental observations. This theoretical model provides an efficient numerical approach to fully understand the mechanism for the formation of surface profile allowing for designing of appropriate experiments to form specific nanostructures through ion-beam technology.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗