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Roll-to-Roll Advanced Materials Manufacturing DOE Laboratory Collaboration - FY2018 Final Report

High-value R2R processing is used to support a wide range of products in applications which span many industrial business sectors. The overall R2R process technology can be considered as “mature” as the process methodology and has been in use for decades. This continuous processing technique traditionally involves deposition of material(s) onto moving webs or carriers or other continuous R2R, belt-fed, or conveyor-based processes that enable successive steps to build a final version which serves to support the deposited materials. Current process technologies, which typify “roll to roll”, include tape casting, silk-screen printing, reel-to-reel vacuum deposition/coating and R2R lithography. Products supported by R2R manufacturing include micro-electronics, electro-chromic window films, PVs, fuel cells for energy conversion, battery electrodes for energy storage, and barrier materials. Due to innovation in materials and process equipment, high-quality yet very low-cost multi-layer technologies can be manufactured on a very cost-competitive basis. To move energy-related products from high-cost niche applications to the commercial sector, a means must be available to enable manufacture of these products in a cost-competitive manner that is affordable by the general consumer. Fortunately, products such as fuel cells, thin- and mid-film PVs, batteries, electrochromic and piezoelectric films, water separation membranes, and other energy saving technologies readily lend themselves to manufacture using R2R approaches.Within the DOE EERE AMO, it was recognized that establishment of a program supported at the DOE National Laboratories, along with their immense design of materials and equipment modelling capabilities enabled with use of high-performance computing, could take advantage of available R2R infrastructure to manufacture new technologies. In FY 2016, a R2R Consortium was established and provided with initial “seed” funding to take an approach that was envisioned to be supportable by advanced manufacturing R2R processes. This collaborative approach was designed to foster identification and development of materials and processes related to R2R for clean-energy product development. Using computational and experimental capabilities by acknowledged subject matter experts within the supported National Laboratory system, this collaborative project would leverage the capabilities and expertise at each of four laboratories to further the development of an enabling high-volume cost-competitive platform technology. The collaboration team that is comprised of ORNL, ANL, NREL and LBNL, coordinating with EPB and other selected industry partners, was formed in April 2016 to initially address enhancing battery electrode performance and R2R manufacturing challenges. The research efforts were to predict and measure changes and results in electrode morphology and performance based on process condition changes; to evaluate mixed, active, particle size deposition and drying for novel electrode materials; to model various process condition changes and the resulting morphology and electrode performance; and to develop and validate NDE techniques for in-line measurement of battery electrode material properties. These efforts carried through FY 2017 and completed at the end of FY 2018.The approach was to look at compositions of materials with different particle sizes to make electrode samples using a R2R manufacturing process. The shape, size, and morphology of the materials, the chemistry of the formulation, the nature of slurries, their coating rate, the rate of drying all play a role in determining the final coating architecture, quality, and performance. A commercial cathode material was selected to make a series of cathodes and anodes by single pass, dual pass and slot die methods. Analysis of all the compiled results for this battery electrode development were that the best performing cathodes included: dual-pass electrode with large particles near the foil, mixed small and large particles, and small particles only. Whereas, the best performing anodes were with a mix of small and large graphite particles. An additional core project was added in FY 2017 to conduct studies of fuel cell materials that can be produced using R2R processes. The goal of this project is to explore, understand and optimize material and process parameters to support increased throughput, increased quality, and reduced cost for high volume production of gas-diffusion electrodes (GDEs) for PEMFCs. Project work in FY 2018 were to use a R2R process to fabricate electrodes without ionomer overlayer that can produce the equivalent mass activity as spray-coated electrodes with an ionomer overlayer. Oxygen-limiting current measurements were utilized to optimize oxygen mass transport. Alcohol-rich solvents were investigated, and results were that the alcohol and water ratio can be tuned to control ionomer distribution. Water-rich solvents produce a more dispersed ink which results in better high-current density performance.

36 MATERIALS SCIENCE↗

Modeling Metallic Fuel using Peridynamics

Based on available modeling and simulation capabilities of peridynamics module in MOOSE framework for oxide fuel, the overall goal of this project is to further develop the peridynamics capabilities for modeling metallic fuel. It includes two major tasks: 1) develop validated scheme to handle the shape tensor singularity due to insufficient active neighbors of a material particle in the peridynamic correspondence model for fracture problems, and 2) develop failure modeling scheme including failure criterion for metallic fuels. Before the peridynamics can be applied to model metallic fuel, the formulation instability of the peridynamic correspondence model should be addressed. The PI first worked on developing new stabilization method to improve the performance of the peridynamic correspondence model and reduce the possibility of getting a singular shape tensor while applying the model for fracture problems. The new stabilization scheme uses bond-associated weight function rather than bond-associated horizon. Compared to bondassociated horizon stabilized method, this new stabilization scheme has better performance with improved prediction accuracy and reduced free surface effect. Using this newly developed stabilization, materials models from BISON can be directly used in peridynamics for metallic fuels, such as fission rate and burnup dependent creep and swell models. Publication of this work is under preparation.

11 NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗

Combustion of Butyl acetate as an alternative additive to petroleum fuels

Blending petroleum fuels with oxygenates is a common approach to stem the depletion of crude oil while also mitigating the impact of their combustion on the environment. It has recently been considered that butyl acetate (BA, C6H12O2 , boiling point of 399K) could be a viable oxygenate additive to diesel fuel. The platform used to study combustion of commercial and synthesized BA was an isolated droplet burning with spherical symmetry. The experiments were carried out in a drop tower to minimize buoyant convection. Restricting motion by supporting droplets on 14 micrometer fibers eliminated forced convection. Precise control of the initial diameter was achieved by first deploying large droplets and letting them evaporate to the size of interest, here being between 0.3 mm to 0.8 mm. The experimental results show that commercial and the newly synthesized BA burned almost identically for the evolution of droplet and flame diameters. Droplets burned slower as the initial diameter was increased and soot formation was noted for the larger sizes studied due to a residence size effect. Burning in a buoyant convective field showed higher burn rates due to the convective effect and that the asymmetric flames became nearly spherical as diameter decreased. The study illustrates the significant value that the microgravity environment brings to evaluating performance of oxygenated fuels synthesized by new production methods.

Wang, Yujie↗

Correcting Type Ia Supernova Distances for Selection Biases and Contamination in Photometrically Identified Samples

We present a new technique to create a bin-averaged Hubble diagram (HD) from photometrically identified SN Ia data. The resulting HD is corrected for selection biases and contamination from core-collapse (CC) SNe, and can be used to infer cosmological parameters. This method, called “BEAMS with Bias Corrections” (BBC), includes two fitting stages. The first BBC fitting stage uses a posterior distribution that includes multiple SN likelihoods, a Monte Carlo simulation to bias-correct the fitted SALT-II parameters, and CC probabilities determined from a machine-learning technique. The BBC fit determines (1) a bin-averaged HD (average distance versus redshift), and (2) the nuisance parameters α and β, which multiply the stretch and color (respectively) to standardize the SN brightness. In the second stage, the bin-averaged HD is fit to a cosmological model where priors can be imposed. We perform high-precision tests of the BBC method by simulating large (150,000 event) data samples corresponding to the Dark Energy Survey Supernova Program. Our tests include three models of intrinsic scatter, each with two different CC rates. In the BBC fit, the SALT-II nuisance parameters α and β are recovered to within 1% of their true values. In the cosmology fit, we determine the dark energy equation of state parameter w using a fixed value of Ω{sub M} as a prior: averaging over all six tests based on 6 × 150,000 = 900,000 SNe, there is a small w-bias of 0.006±0.002. Finally, the BBC fitting code is publicly available in the SNANA package.

79 ASTRONOMY AND ASTROPHYSICS↗

Investigation of techniques for improving Saturn 5 RF tracking and ranging systems

Results of theoretical analyses of 12 problems are presented and comparisons of theoretical and experimental results are given. The investigations covered were: (1) techniques for improving the Saturn radar altimeter, (2) performance of the phase lock loop of the offset Doppler transponder, (3) signal processing equipment design for an orbital altitude radar return experiment, (4) spectral studies of signals present in the command and communication system (CCS) up-link transmitter, (5) intermodulation in the CCS down-link data demodulators, (6) error rate performance of the CCS transponder command demodulator, (7) flame attenuation effects on telemetry transmissions during Saturn launches, (8) design of a digital television system which converts a standard monochrome picture to a slow-scan picture, (9) methods of obtaining an additional CCS 72-kilobit/sec telemetry channel, (10) computation of the CCS S-band down-link spectra, (11) modeling of portions of the communications systems, and (12) modeling of a telemetry transmitter.

Walsh, J. R., Jr.↗

Long-term cryogenic space storage system

Discussion of the design, fabrication and testing of a 225-cu ft spherical cryogenic storage system for long-term subcritical applications under zero-g conditions in storing subcritical cryogens for space vehicle propulsion systems. The insulation system design, the analytical methods used, and the correlation between the performance test results and analytical predictions are described. The best available multilayer insulation materials and state-of-the-art thermal protection concepts were applied in the design, providing a boiloff rate of 0.152 lb/hr, or 0.032% per day, and an overall heat flux of 0.066 Btu/sq ft hr based on a 200 sq ft surface area. A six to eighteen month cryogenic storage is provided by this system for space applications.

Hopkins, R. A.↗

An evaluation of an ICCD imager of dynamic range expansion technique and application of insitu procedures for life-time extension

Research toward practical implementation of the Intensified Charge Coupled Device (ICCD) as a photon-counting array detector for astronomy is reported. The first area of concentration was to determine the rate and extent of the lifetime limiting damage to the CCD caused by the impact of high energy electrons, and to find whether various methods of annealing the damage were productive. The second effort was to determine the performance of the ICCD in a photon-counting mode to produce extended dynamic range measurements. There are two main effects that appear as the practical results of the electron damage to the CCD. One is an increase in the leakage current, i.e., the normal thermal generation of charge carriers in the silicon that provides a background dark signal that adds to the light produced image. In an undamaged CCD, the leakage current is usually fairly uniform across the photosensitive area of the silicon chip, with the exception of various bright pixels which have an anomalous leakage current well above the overall level.

Currie, D. G.↗

Texture classification by local rank correlation

A new approach to texture classification based on local rank correlation is proposed here. Its performance is compared with Laws' method which uses local convolution with feature masks. In the experiments, texture samples are classified based on their distribution of local statistics, either rank correlations or convolutions. The new method achieves generally optimal classification rates. It appears to be more robust because local order statistics are unaffected by local sample differences due to monotonic shifts of texture gray values and are less sensitive to noise.

Harwood, D.↗

Coupling finite and boundary element methods for 2-D elasticity problems

A finite element-boundary element (FE-BE) coupling method for two-dimensional elasticity problems is developed based on a weighted residual variational method in which a portion of the domain of interest is modeled by FEs and the remainder of the region by BEs. The performance of the FE-BE coupling method is demonstrated via applications to a simple 'patch test' problem and three-crack problems. The method passed the patch tests for various modeling configurations and yielded accurate strain energy release rates for the crack problems studied.

Krishnamurthy, T.↗

Numerical Investigation of Slag Behavior for RSRM

It is known that the flow field of the redesigned solid rocket motor (RSRM) is very complicated due to the complex characteristics of turbulent multi-phase flow, chemical reaction, particle combustion, evaporation, breakup and agglomeration etc. It requires multi-phase calculations, chemical reaction simulation, and particle combustion, evaporation, and breakup models to obtain a better understanding of thermophysics for the RSRM design using numerical methods. Also, the slag buildup due to the molten particles is another factor affecting the performance of the RSRM. To achieve this goal, the volume of fluid (VOF) method is used to capture the free surface motion so as to simulate the accumulation of the molten particles (slag) of the RSRM. A finite rate chemistry model is used to simulate the chemical reaction effects. For multi-phase calculations, the Hermsen combustion model is used for the aluminum particle combustion analysis and the Taylor Analogy Breakup (TAB) model is used for the particle breakup analysis. An interphase mas-exchange model introduced by Spalding is used for the evaporation calculation. The particle trajectories are calculated using a one-step implicit method for several groups of particle sizes by which the drag forces and heat fluxes are then coupled with the gas phase equations. The preliminary results predicted a reasonable physical simulation of the particle effects using a simple two dimensional solid rocket motor configuration. It shows that the AL/AL2O3 particle sizes are reduced due to the combustion, evaporation, and breakup. The flow field is disturbed by the particles. Mach number distributions in the nozzle are deformed due to the effect of particle concentrations away from the center line.

Liaw, P.↗

A Globally Stable Lyapunov Pointing and Rate Controller for the Magnetospheric MultiScale Mission (MMS)

The Magnetospheric MultiScale Mission (MMS) is scheduled to launch in late 2014. Its primary goal is to discover the fundamental plasma physics processes of reconnection in the Earth's magnetosphere. Each of the four MMS spacecraft is spin-stabilized at a nominal rate of 3 RPM. Traditional spin-stabilized spacecraft have used a number of separate modes to control nutation, spin rate, and precession. To reduce the number of modes and simplify operations, the Delta-H control mode is designed to accomplish nutation control, spin rate control, and precession control simultaneously. A nonlinear design technique, Lyapunov's method, is used to design the Delta-H control mode. A global spin rate controller selected as the baseline controller for MMS, proved to be insufficient due to an ambiguity in the attitude. Lyapunov's design method was used to solve this ambiguity, resulting in a controller that meets the design goals. Simulation results show the advantage of the pointing and rate controller for maneuvers larger than 90 deg and provide insight into the performance of this controller.

Shah, Neerav↗

Design of Distributed Mail-Slot Propulsion System on a Hybrid Wingbody Aircraft

This paper deals with designing a thrust distribution strategy when a Turboelectric Distributed Propulsion (TeDP) system of 16 embedded propulsors is installed on an aerodynamically optimized hybrid wing-body configuration. This HWB previously designed to satisfy conditions of trim, longitudinally static stability and specific cargo space is employed as the baseline configuration for the current study of seeking an optimal propulsion/power system. According to the nature of the entrance flow condition for each distributed propulsion passage in hybrid wing-body aircraft, the ingested boundary layer thickness differs and results in different propulsive reaction. An optimal distribution of thrust and power output is determined by how the system utilizes the propulsive characteristics of each passage. The design space and the number of design variables are selected and described accordingly. An actuator disk model is employed to model thrust generation and shaft power from the propulsor. To carry out the optimization of the propulsion/power system on a computationally expensive CFD model, a Kriging method in conjunction with a Genetic Algorithm (GA) is applied. Throughout the design process, the propulsion performances of the sampled propulsion/power system are analyzed and compared to those of a clean flow engine. The performance metrics includes mass flow rate, fan pressure ratio besides the thrust and shaft power. Minimization of total shaft power from the distributed engine is performed at multiple thrust levels. The benefit of boundary layer ingestion propulsion system is quantified via comparison of thrust equivalent, shaft power and mass flow equivalent clean flow engines with CFD based system design.

Hybrid Wingbody↗

Loci/STREAM Sharp Interface Model Validation of Cryogenic Propellant Tank Self-Pressurization

This paper documents a model validation effort for the prediction of cryogenic propellant tank selfpressurization physics using the Loci/STREAM sharp interface CFD model developed at NASA MSFC. Cryogenic fluid management (CFM) applications for long duration spaceflight missions require accurate modeling of heat transfer and thermodynamics. Therefore, detailed validation of those physics is important to ensure simulation accuracy. In the past, the MSFC Propulsion Fluid Dynamics Branch has validated and used the Loci/STREAM Volume of Fluid (VOF) module extensively for propellant slosh applications, which are dominated by fluid motion. For cases where the interface gas/liquid interface is essentially static, the Loci/STREAM sharp interface was developed for more rapid and efficient CFM analysis. In the present study, Loci/STREAM sharp interface simulations were compared with the NASA K-site self-pressurization experiment of a flight weight, partially full, LH2 tank in normal gravity. This study investigated several parametric effects and made a number of important observations on the performance of the Loci/STREAM sharp interface method: - First, a homogeneous model was derived to verify the CFD model. The homogeneous model assumes both gas and liquid phases are uniform and are at saturation temperature. The predicted pressure rise rates at 3.5 W/m2 and 2.0 W/m2 with a 49% fill level are all lower than the experimental measurement. This is expected due to the observed temperature stratification near the gas-liquid interface during testing. - The k-w and k-e turbulence models predict comparable pressurization rates, which are much lower than the experiment measurement. On the other hand, the pressure values and pressurization rates from both models are almost the same as those of the homogeneous model. The current turbulence model is too diffusive and is not capable of capturing the thermal stratification in the liquid and ullage. - When using the laminar flow model, the pressurization rate is found to be very close to the experimental value when a quasi-steady flow field is allowed to develop by continuously venting the tank prior to pressurization as was done during testing. On the other hand, without initial venting, the rate is not constant. Additionally, the development time to reach a quasi-steady flow field differed from the experiment due to the lack of turbulent mixing away from the gas-liquid interface that is expected in reality. - Using the laminar flow model and appropriate initial conditioning, the pressurization rate is within 15% of the experimental value for 49% fill level at 3.5 W/m 2 and is within 18% for 2.0 W/m 2 heat loading. - Using the laminar flow model and appropriate initial conditioning, the pressurization rate is within 18% of the experimental value for a 29% fill level and within 15% for an 83% fill level.

H. Q. Yang↗

First-Principles Study of Surface Properties of U{sub 3}Si{sub 2} for Accident Tolerant Fuel

Due to the high thermal conductivity and uranium density compared to UO{sub 2} fuel used in current Light Water Reactors (LWRs), U-Si fuels, such as the U{sub 3}Si{sub 2} and U{sub 3}Si{sub 5} compounds, are currently under investigation for the development of accident tolerant fuels (ATF) in response to the Fukushima Daiichi accident in Japan. In order to perform meaningful mesoscale and macroscale fuel performance simulations, fundamental material properties of nuclear fuels should be known. One example is the simulations of fission gas bubble evolution and gas bubble-induced swelling in nuclear fuels using mesoscale methods, such as phase field and rate theory. To properly describe the gas bubble behavior in the fuel, it is crucial to know the surface energies of the fuel. Unfortunately, there is no study of the surface properties of U{sub 3}Si{sub 2} from both experiment and theory. To this end, we systematically investigate the surface properties of U{sub 3}Si{sub 2} using density functional theory (DFT) based first-principles calculations. Of several low index facets, we studied the (001) and (100) surfaces of tetragonal U{sub 3}Si{sub 2} with all the possible terminations. Since all the studied surfaces are not stoichiometric, we also investigated the effect of elemental chemical potentials on the formation of surface. We systematically investigate the surface properties of U{sub 3}Si{sub 2} using density functional theory calculations. Of several low-index facets, the (001) and (100) surfaces show similar averaged surface energies calculated using even number of layers. At the high Si chemical potential, the Si-terminated U{sub 3}Si{sub 2}(100) and U{sub 3}Si{sub 2}(001) surfaces show lower energies than those of the U-terminated surfaces, with U,Si-terminated U{sub 3}Si{sub 2}(001) as the most stable surface. The surface energies of all non-stoichiometric U{sub 3}Si{sub 2} are linearly dependent on the Si chemical potential. The surface energies of U-terminated surfaces decrease as Si potential decreases. The U{sub 2}-terminated U{sub 3}Si{sub 2}(100) surface becomes that the most stable surface at U-rich side. Based on the current results, an averaged surface energy of U{sub 3}Si{sub 2}, i.e., 1.45 J/m{sup 2}, is recommended for the description of the rounded facets of gas bubbles in U{sub 3}Si{sub 2} by mesoscale simulations. (authors)

11 NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗

Machine Learning for Predicting Multipactor Susceptibility in Planar RF Structures

Multipactor discharge is a persistent challenge in high-power microwave (HPM) and accelerator systems, where secondary electron avalanches can cause heating, vacuum degradation, and failure. This work presents the first supervised machine learning (ML) framework for multipactor prediction, trained on high-fidelity 3D Particle-in-Cell (PIC) simulation data in planar geometries. The model maps operational, geometric, and material-dependent secondary electron yield (SEY) parameters to the time-averaged electron growth rate, enabling rapid reconstruction of susceptibility charts. Among the models evaluated, tree-based ensemble methods such as Random Forest and Extra Trees demonstrate superior generalization to unseen materials compared to neural networks such as multilayer perceptron (MLP). Performance metrics, including Intersection over Union (IoU), Structural Similarity Index Measure (SSIM), and Pearson correlation, show close agreement with simulation benchmarks. Principal Component Analysis attributes generalization limits to material feature-space disjointedness.

43 PARTICLE ACCELERATORS↗

SU-F-T-236: Comparison of Two IMRT/VMAT QA Systems Using Gamma Index Analysis

Purpose: The goal of this study is to assess differences in the Gamma index pass rates when using two commercial QA systems and provide optimum Gamma index parameters for pre-treatment patient specific QA. Methods: Twenty-two VMAT cases that consisted of prostate, lung, head and neck, spine, brain and pancreas, were included in this study. The verification plans have been calculated using AcurosXB(V11) algorithm for different dose grids (1.5mm, 2.5mm, 3mm). The measurements were performed on TrueBeam(Varian) accelerator using both EPID(S1000) portal imager and ArcCheck(SunNuclearCorp) devices. Gamma index criteria variation of 3%/3mm, 2%/3mm, 2%/2mm and threshold (TH) doses of 5% to 50% were used in analysis. Results: The differences in Gamma pass rates between two devices are not statistically significant for 3%/3mm, yielding pass rate higher than 95%. Increase of lower dose TH showed reduced pass rates for both devices. ArcCheck’s more pronounced effect can be attributed to higher contribution of lower dose region spread. As expected, tightening criteria to 2%/2mm (TH: 10%) decreased Gamma pass rates below 95%. Higher EPID (92%) pass rates compared to ArcCheck (86%) probably due to better spatial resolution. Portal Dosimetry results showed lower Gamma pass rates for composite plans compared to individual field pass rates. This may be due to the expansion in the analyzed region which includes pixels not included in the separate field analysis. Decreasing dose grid size from 2.5mm to 1.5mm did not show statistically significant (p<0.05) differences in Gamma pass rates for both QA devices. Conclusion: Overall, both system measurements agree well with calculated dose when using gamma index criteria of 3%/3mm for a variety of VMAT cases. Variability between two systems increases using different dose GRID, TH and tighter gamma criteria and must be carefully assessed prior to clinical use.

60 APPLIED LIFE SCIENCES↗

Beam-induced backgrounds measured in the ATLAS detector during local gas injection into the LHC beam vacuum

Inelastic beam-gas collisions at the Large Hadron Collider (LHC), within a few hundred metres of the ATLAS experiment, are known to give the dominant contribution to beam backgrounds. These are monitored by ATLAS with a dedicated Beam Conditions Monitor (BCM) and with the rate of fake jets in the calorimeters. These two methods are complementary since the BCM probes backgrounds just around the beam pipe while fake jets are observed at radii of up to several metres. In order to quantify the correlation between the residual gas density in the LHC beam vacuum and the experimental backgrounds recorded by ATLAS, several dedicated tests were performed during LHC Run 2. Local pressure bumps, with a gas density several orders of magnitude higher than during normal operation, were introduced at different locations. The changes of beam-related backgrounds, seen in ATLAS, are correlated with the local pressure variation. In addition the rates of beam-gas events are estimated from the pressure measurements and pressure bump profiles obtained from calculations. Using these rates, the efficiency of the ATLAS beam background monitors to detect beam-gas events is derived as a function of distance from the interaction point. These efficiencies and characteristic distributions of fake jets from the beam backgrounds are found to be in good agreement with results of beam-gas simulations performed with theFluka Monte Carlo programme.

43 PARTICLE ACCELERATORS↗

Geometric Analysis Based Double Closed-loop Iterative Learning Control of Output PDF Shaping of Fiber Length Distribution in Refining Process

In order to improve the pulp quality and to reduce the energy consumption, the fiber length distribution (FLD) is generally employed as one of the important technological indexes in the refining process. Considering that the traditional mean and variance of fiber length are unable to adequately characterize the non-Gaussian distribution properties, this paper proposes a novel geometric analysis based double closed-loop iterative learning control (ILC) method for probability density function (PDF) shaping of output FLD in the refining process. Primarily, a RBF neural network (NN) with Gaussian-type is utilized to approximate the square root PDF in the inner loop, where the RBF basis function parameters (center and width) are tuned between any two adjacent batches by using an ILC law, and the subspace identification method can be applied to establish the state-space model of weight vector. Then, for the sake of accelerating the convergence rate of the closed-loop sysyem, a geometric analysis based ILC method is adopted in the outer loop. Lastly, both simulation and experiments demonstrate the effectiveness and practicability of the proposed approach.

42 ENGINEERING↗