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Predictive Engineering Tools for Injection-Molded Long-Carbon-Fiber Thermoplastic Composites (FY 2015 Third Quarterly Report)

During the third quarter of FY 2015, the following technical progress has been made toward project milestones: 1) Magna oversaw the tool build and prepared the molding plan for the complex part of Phase II. 2) PlastiComp hosted a visit by Magna and Toyota on April 23rd to finalize the molding scope and schedule. The plan for molding trials including selection of molding parameters for both LFT and D-LFT for the U-shape complex part was established. 3) Toyota shipped the U-shape complex part tool to Magna on May 28th, 2015. 4) Plasticomp provided 30wt% LCF/PP and 30wt% LCF/PA66 compounded pellets to Magna for molding the complex part. 5) Magna performed preliminary molding trials on June 2nd, 2015 to validate wall thickness, fill profile, tool temperature and shot size requirements for the complex part. 6) Magna performed the first complex part run on June 16th and 17th, 2015 at Magna’s Composite Centre of Excellence in Concord, ON, Canada. Dale Roland of Plasticomp, and Umesh Gandhi of Toyota also attended the molding. 7) Magna discussed and finalized the plan with PNNL and the team for cutting samples from molded parts at selected locations for fiber orientation and length measurements. 8) Magna provided the computer-aided design (CAD) files of the complex parts with and without ribs to PNNL and Autodesk to build the corresponding ASMI models for injection molding simulations. Magna also provided the actual parameters used. 9) Plasticomp’s provided knowledge and experience of molding LCF materials essential to the successful molding of the parts including optimization of fill speed, tool temperatures, and plasticizing conditions for the 30wt% LCF/PP and 30wt% LCF/PA66 materials in both rib and non-rib versions. 10) Magna molded additional parts for evaluation of mechanical property testing including torsional stiffness on June 29th and 30th, 2015 at Magna’s Composite Center of Excellence. 11) Toyota began preparation for the torsion test of the specimens. Preparation of a computer-aided engineering (CAE) model to predict the performance is in progress. 12) Autodesk fixed an error in the implementation of the proper orthogonal decomposition (POD) calculation of fiber length that had caused the ASMI solution to crash and provided an updated build of ASMI containing the fix. 13)Autodesk reviewed and provided feedback for the complex part molding and measurement locations. 14) Autodesk provided support to set up the workflow for ASMI-ABAQUS® analysis, and provided a fix and workaround for a bug in the ASMI-ABAQUS® output command. 15) Autodesk helped build ASMI analysis models for the complex parts with and without ribs. 16) Autodesk worked on improving the orientation prediction accuracy in the shearing layer for 3D meshes based on comparison to measured data of the plaque moldings. 17) PNNL installed a new ASMI version received from Autodesk and performed comparative analyses to assess mid-plane versus 3D fiber length predictions using the full fiber length model and the reduced-order model (ROM) using POD. 18) PNNL presented the project scope, accomplishments, significant results and future plans to DOE and the USCAR Materials Tech Team on June 3rd, 2015. 19) PNNL discussed the cutting of samples from molded parts and finalized a plan with Magna and the team suggesting the sample size, locations and number of samples per location. 20) PNNL and Autodesk built ASMI models for the complex parts with and without ribs, and preliminary analyses of the part with ribs were conducted using the actual molding parameters received from Magna. 21) PNNL worked on a procedure to extract fiber orientation and length results from a 3D ASMI analysis to a 3D ABAQUS model. This procedure is essential to import ASMI fiber orientation and length to a 3D ABAQUS model of the part allowing future part structural analysis for weight reduction study.

36 MATERIALS SCIENCE↗

Non-destructive analysis of DU content in the NIF hohlraums

The advantage of using depleted uranium (DU) hohlraums in high-yield deuterium-tritium (DT) shots at the National Ignition Facility (NIF) is addressed by Döppner, et al., in great detail [1]. This DU based hohlraum incorporates a thin layer of DU, ~7 μm thick, on the inner surface along with a thin layer of a gold coating, ~0.7 μm thick, while the outer layer is ~22 μm thick gold. A thickness measurement of the DU layer can be performed using an optical microscope where the total DU weight can be computed provided a uniform DU layer. However, the uniformity of the thickness is not constant throughout the hohlraum since CAD drawing calculations of the DU weight do not agree with the computed values from optical measurements [2]. Therefore, a non-destructive method for quantifying the DU content in hohlraums has been established by utilizing gamma-ray spectroscopy. The details of this method, along with results from several hohlraums, are presented in this report.

38 RADIATION CHEMISTRY, RADIOCHEMISTRY, AND NUCLEA↗

Advanced Infusion Techniques with 3-D Printed Tooling

The manufacturing of tooling for large, contoured surfaces for fiber-layup applications requires significant effort to understand the geometry and then to subtractively manufacture the tool. Traditional methods for the auto industry use clay that is hand sculpted. In the marine pleasure craft industry, the exterior of the model is formed from a foam lay-up that is either hand cut or machined to create smooth lines. Engineers and researchers at Oak Ridge National Laboratory s Manufacturing Demonstration Facility (ORNL MDF) collaborated with Magnum Venus Products (MVP) in the development of a process for reproducing legacy whitewater adventure craft via digital scanning and large scale 3-D printed layup molds. The process entailed 3D scanning a legacy canoe form, converting that form to a CAD model, additively manufacturing (3-D Print) the mold tool, and subtractively finishing the mold s transfer surfaces. Future work will include applying a gelcoat to the mold transfer surface and infusing using vacuum assisted resin transfer molding, or VARTM principles, to create a watertight vessel. The outlined steps were performed on a specific canoe geometry found by MVP s principal participant. The intent of utilizing this geometry is to develop an energy efficient and marketable process for replicating complex shapes, specifically focusing on this particular watercraft, and provide a finished product for demonstration to the composites industry. The culminating part produced through this agreement has been slated for public presentation and potential demonstration at the 2016 CAMX (Composites and Advanced Materials eXpo) exposition in Anaheim, CA. Phase I of this collaborative research and development agreement (MDF-15-68) was conducted under CRADA NFE-15-05575 and was initiated on May 7, 2015, with an introduction to the MVP product line, and concluded in March of 2016 with the printing of and processing of a canoe mold. The project partner Magnum Venous Products (MVP) is a small business. Phase II as discussed herein is under consideration by MVP as of this writing. Overall, it is anticipated that developing this process for manufacturing tooling for complex contoured surfaces has applicability to naval and other watercraft as well as bathrooms and large trucks.

42 ENGINEERING↗

Workshop Report on Additive Manufacturing for Large-Scale Metal Components - Development and Deployment of Metal Big-Area-Additive-Manufacturing (Large-Scale Metals AM) System

Additive manufacturing (AM) is considered an emerging technology that is expected to transform the way industry can make low-volume, high value complex structures. This disruptive technology promises to replace legacy manufacturing methods for the fabrication of existing components in addition to bringing new innovation for new components with increased functional and mechanical properties. This report outlines the outcome of a workshop on large-scale metal additive manufacturing held at Oak Ridge National Laboratory (ORNL) on March 11, 2016. The charter for the workshop was outlined by the Department of Energy (DOE) Advanced Manufacturing Office program manager. The status and impact of the Big Area Additive Manufacturing (BAAM) for polymer matrix composites was presented as the background motivation for the workshop. Following, the extension of underlying technology to low-cost metals was proposed with the following goals: (i) High deposition rates (approaching 100 lbs/h); (ii) Low cost (<$10/lbs) for steel, iron, aluminum, nickel, as well as, higher cost titanium, (iii) large components (major axis greater than 6 ft) and (iv) compliance of property requirements. The above concept was discussed in depth by representatives from different industrial sectors including welding, metal fabrication machinery, energy, construction, aerospace and heavy manufacturing. In addition, DOE’s newly launched High Performance Computing for Manufacturing (HPC4MFG) program was reviewed. This program will apply thermo-mechanical models to elucidate deeper understanding of the interactions between design, process, and materials during additive manufacturing. Following these presentations, all the attendees took part in a brainstorming session where everyone identified the top 10 challenges in large-scale metal AM from their own perspective. The feedback was analyzed and grouped in different categories including, (i) CAD to PART software, (ii) selection of energy source, (iii) systems development, (iv) material feedstock, (v) process planning, (vi) residual stress & distortion, (vii) post-processing, (viii) qualification of parts, (ix) supply chain and (x) business case. Furthermore, an open innovation network methodology was proposed to accelerate the development and deployment of new large-scale metal additive manufacturing technology with the goal of creating a new generation of high deposition rate equipment, affordable feed stocks, and large metallic components to enhance America’s economic competitiveness.

36 MATERIALS SCIENCE↗

Analysis of HOM Problems in the C-ADS Main Linac

Excitation of higher-order modes (HOMs) in superconducting cavities may severely affect the operation of the main linac in the Chinese Accelerator Driven System (CADS). Preliminary analysis is made on the effects of beam dynamic, which includes possible longitudinal and transverse emittance enlargements, as well as the possibility of beam breakup. Suggestions are given for further investigation. Comparison is made between the C-ADS and the Fermilab Project X.

43 PARTICLE ACCELERATORS↗

Final Technical Report for "Nuclear Technologies for Near Term Fusion Devices"

Over approximately 18 years, this project evolved to focus on a number of related topics, all tied to the nuclear analysis of fusion energy systems. For the earliest years, the University of Wisconsin (UW)’s effort was in support of the Advanced Power Extraction (APEX) study to investigate high power density first wall and blanket systems. A variety of design concepts were studied before this study gave way to a design effort for a US Test Blanket Module (TBM) to be installed in ITER. Simultaneous to this TBM project, nuclear analysis supported the conceptual design of a number of fusion nuclear science facilities that might fill a role in the path to fusion energy. Beginning in approximately 2005, this project added a component focused on the development of novel radiation transport software capability in support of the above nuclear analysis needs. Specifically, a clear need was identified to support neutron and photon transport on the complex geometries associated with Computer-Aided Design (CAD). Following the initial development of the Direct Accelerated Geoemtry Monte Carlo (DAGMC) capability, additional features were added, including unstructured mesh tallies and multi-physics analysis such as the Rigorous 2-Step (R2S) methodology for Shutdown Dose Rate (SDR) prediction. Throughout the project, there were also smaller tasks in support of the fusion materials community and for the testing of changes to the nuclear data that is fundamental to this kind of nuclear analysis.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗

Air Flow Modeling in the Wind Tunnel of the FHWA Aerodynamics Laboratory at Turner-Fairbank Highway Research Center

Computational fluid dynamics (CFD) modeling is widely used in industry for design and in the research community to support, compliment, and extend the scope of experimental studies. Analysis of transportation infrastructure using high performance cluster computing with CFD and structural mechanics software is done at the Transportation Research and Analysis Computing Center (TRACC) at Argonne National Laboratory. These resources, available at TRACC, were used to perform advanced three-dimensional computational simulations of the wind tunnel laboratory at the Turner-Fairbank Highway Research Center (TFHRC). The goals were to verify the CFD model of the laboratory wind tunnel and then to use versions of the model to provide the capability to (1) perform larger parametric series of tests than can be easily done in the laboratory with available budget and time, (2) to extend testing to wind speeds that cannot be achieved in the laboratory, and (3) to run types of tests that are very difficult or impossible to run in the laboratory. Modern CFD software has many physics models and domain meshing options. Models, including the choice of turbulence and other physics models and settings, the computational mesh, and the solver settings, need to be validated against measurements to verify that the results are sufficiently accurate for use in engineering applications. The wind tunnel model was built and tested, by comparing to experimental measurements, to provide a valuable tool to perform these types of studies in the future as a complement and extension to TFHRC’s experimental capabilities. Wind tunnel testing at TFHRC is conducted in a subsonic open-jet wind tunnel with a 1.83 m (6 foot) by 1.83 m (6 foot) cross section. A three component dual force-balance system is used to measure forces acting on tested models, and a three degree of freedom suspension system is used for dynamic response tests. Pictures of the room are shown in Figure 1-1 to Figure 1-4. A detailed CAD geometry and CFD model of the wind tunnel laboratory at TFHRC was built and tested. Results were compared against experimental wind velocity measurements at a large number of locations around the room. This testing included an assessment of the air flow uniformity provided by the tunnel to the test zone and assessment of room geometry effects, such as influence of the proximity the room walls, the non-symmetrical position of the tunnel in the room, and the influence of the room setup on the air flow in the room. This information is useful both for simplifying the computational model and in deciding whether or not moving, or removing, some of the furniture or other movable objects in the room will change the flow in the test zone.

97 MATHEMATICS AND COMPUTING↗

New Generation Flask Sampling Technology Final Report

Scientists are turning their focus to the Arctic, site of one of the strongest climate change signals. A new generation of technologies is required to function within that harsh environment, chart evolution of its trace gases and provide new kinds of information for models of the atmosphere. Our response to the solicitation tracks how global atmospheric monitoring was launched more than a half century ago; namely, acquisition of discrete samples of air by flask and subsequent analysis in the laboratory. AOS is proposing to develop a new generation of flask sampling technology. It will enable the new Arctic programs to begin with objective high density sampling of the atmosphere by UAS. The Phase I program will build the prototype flask technology and show that it can acquire and store mol fractions of CH4 and CO2 and value of δ13C with good fidelity. A CAD model will be produced for the entire platform including a package with 100 flasks and the airframe with auto-pilot, electronic propulsion and ground-to-air communications. A mobile flask analysis station will be prototyped in Phase I and designed to final form in Phase II. It expends very small sample per analysis and will interface directly to the flask package integrated permanently into the UAS fuselage. Commercial Applications and Other Benefits: • The New Generation Flask Sampling Technology able to provide a hundred or more samples of air per UAS mission. • A mobile analysis station expending far less sample than the existing ones and small enough to be stationed at the remote sites of Arctic operations. • A new form of validation for continuous trace gas observations from all platforms including the small UAS. • Further demonstration to potential customers of the AOS capabilities to invent, build, deploy and exploit entire platforms for observations of Earth’s atmosphere and ocean. Key Words: Flask Sampler, Mobile Analysis Station, Trace Gas, CO2, CH4, δC13, UAS, Baseline Airborne Observatory, Arctic, Climate Change. Summary for Members of Congress: The air, land and sea of the Arctic combine to produce a large climate change signal. AOS is proposing to develop unmanned airborne technologies able to begin prompt, objective observations of the signal’s atmospheric component.

54 ENVIRONMENTAL SCIENCES↗

Wireless Chemical Sensor Systems (Optimization of Field-Structured Chemiresistors for in situ Quantification of Propellant Stabilizer Concentration)

This project is a Cooperative Research and Development Agreement (CRADA) with International Electronic Machines Corp. (IEM, Troy, NY), who is contracted through the U.S. Naval Air Systems Command (NAVAIR) (under SBIR N111-010) to develop an in situ wireless chemical sensor system called the Stabilizer Level Accurate Measurement System (SLAMS). The SLAMS device is specified to include a miniature, very thin, self-contained chemical-sensor node to detect and track the level of stabilizer present in various PADs and CADs. IEM is focused on the wireless sensor platform, node communication, and electronics; whereas Sandia National Laboratories’ (SNL’s) efforts are focused on the chemical sensor development and integration. The sensor technology being employed is known as field-structured chemiresistors (FSCRs), which was invented by James Martin, et al. (SNL) and refined by Martin and Read. These sensors are small, require very little power, and have tunable sensitivity and selectivity. In the following, we discuss SNL’s efforts to optimize the FSCRs for the demanding chemical and environmental conditions that will be encountered in this application.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

Integrated Multiple Effects Software for Nuclear Physics Applications, Final Report, Phase II SBIR

The technical progress made during this project has been very substantial, and in most ways has exceeded the expectations of what was intended. In particular, the ability to treat CAD-based complex geometry, using the cut-cell finite-difference methodology, has been evolved to a very advanced state. Figure 1 illustrates the progress made, comparing what the modeling was capable of at the end of the Phase I project, to what it is capable of at the end of the Phase II project. This project had a strong component of collaborative research with activities at the TJNAF (JLab), including scientific assessment of specific nuclear physics hardware, and this collaboration was a main focus during the much of the Phase II project. During the final year of this project, and subsequent months since its completion, the Department of Energy has strongly shifted emphasis for SBIR projects towards commercialization. During this same time frame the software used for the modeling, Vorpal, underwent a similarly dramatic shift from a single product with any-and-all-phyiscs-in-one, to a suite of products, under the name Vsim, with each product individually targeted at one of the areas of: Electromagnetics, Microwave Devices, Plasma Devices, and Accelerator Physics. The focus area of this project, thermal analysis, was a new but important type of multi-physics application for the software involved, and the manner in which it has been implemented is of sufficient generality, that it continues life as a fifth target area, Thermal Transport. Thus, while a somewhat more subtle commercial deployment of this project’s developments was the original intention (e.g., more-physics-in-the-one), the result is in fact more in line with the newer emphasis, e.g., a direct and obvious one-to-one commercial product deployment of project capabilities.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗

Radiation Shielding Calculations for E1039 Seaquest Experiment

The E1039 Seaquest experiment is designed to study results of interactions of the 120 GeV proton beam, delivered from Main Injector, with transversely polarized hydrogen target in the form of liquid ammonia (NH3). The E1039 experiment is re-using the Neutrino-Muon beamline, spectrometer magnet (FMAG), KMAG, and other hardware from its predecessor—the E906 experiment. Only the central 2 Tesla magnetic field was modeled in the FMAG magnet which also serves also as a beam absorber. Various updates were performed to the beamline and shielding around the magnet compared to E906 including relocation of the target 3 meters upstream of the front face of FMAG. Further, several updates were performed on the MARS15 model developed previously [1-2] in order to better describe important surrounding areas, in particular the counting room. Several optimization iterations of the shielding design were done and only the final configuration is discussed in this document. The model includes realistically stacked concrete shielding blocks along with airgaps required for piping, ductwork and detectors. The main features of the shielding update can be summarized as follows: (i) additional concrete shielding was added above the magnet to degrade the energy of neutrons to thermal levels; (ii) a new target alcove with the target cryostat inside. These updates are intended to provide increased protection for both normal operation and accident conditions upstream of the target. The Figures 1 thru 3 below describe the MARS15 model in detail as well as an excerpt of the 3D CAD model design which was used to build the MARS15 model.

43 PARTICLE ACCELERATORS↗

The Quality Assurance Measures for Laser Tracker

Laser tracker as a major survey instrument is widely used in BNL site. There will be totally at least 8 in NSLS, CAD and NSLS-II. The accuracy it can achieve will range from several to hundreds microns due to the effect of instrument performance, methodology, environment and operator etc. NSLS-II project have a very tight requirement to alignment error, for instance, the magnet relative alignment error in one common girder should be better than ±30 micron (2σ). In order to attain this goal, many measures will be taken, which have been elucidated in several technical notes. Those measures will immune the survey and alignment design from a laser tracker of potentially compromised performance; however, it’s still desirable that a precise instrument is present when performing most of the stringent alignment work. This entails the necessity of effective quality assurance for laser tracker system. Although not mandatory, it’s also a good metrology practices to keep them calibrated annually and have the traceability to certain national or international standard (i.e. NIST). However, the sent-out style calibration of laser tracker may cost us the down-time of a month for each tracker every year. It’s not affordable to us as we have a very busy alignment schedule. An in-house monitoring and calibration is strongly desired. This article will discuss the feasibility of calibration laser tracker by us at BNL site. The instrument’s performance will be monitored via the analysis of acquired observations on daily basis. The calibration routine will be carried out at least half-annually. They will be detailed later.

47 OTHER INSTRUMENTATION↗

Stereolithographic Fabrication of a Flow Cell For Improved Neurochemical Sensor Testing

The human brain remains a mystery to researchers. Scientists at Lawrence Livermore National Laboratory (LLNL) have developed highly sensitive and flexible multimodal multielectrode arrays (MEAs) with the potential to be both powerful diagnostic and therapeutic tools when dealing with neurological ailments such as Alzheimers, Parkinson’s, Post Traumatic Stress Disorder, and Traumatic Brain Injuries. These MEAs include biosensors in addition to electrodes for electrical stimulation and recording. The transition from the traditional rigid neural probes to the flexible MEAs has led LLNL researchers on the search for alternative testing and characterization methods for flexible devices in vitro. The rigid devices have been shown to be more abrasive and damaging to the brain when implanted, but due to their rigidity – are more robust and resilient to noise artifacts in in vitro testing. The flexible MEAs, similar in size and flexibility to a human hair, cause much less damage in the brain but have had a difficult time maintaining their integrity and collecting data without high-levels of noise due to the formation of inertial eddies (due to increased turbulent flow) moving the flexible MEA during in vitro testing. The goal of this project was to design a fluidic cell to allow for a more constant electrochemical testing & characterization of biosensors on these flexible MEAs. Design and fabrication of the fluidic cell was through the use of CAD software and a stereolithography printer using clear photopolymer resin (appropriate for biomedical use and quality resolution). Flow cells facilitate analyte delivery to biosensor surfaces in a more constant and controlled fashion, allowing for –in this case –a better electrodeposition of thin-film Platinum-Iridium (Pt-Ir) on MEAs of 16 Platinum disc electrodes 50µm in diameter. Platinum-Iridium alloy electrodes have been widely used in biomedical and industrial applications. Iridium adds mechanical stiffness to platinum. PtIr is a FDA approved electrode material for human implantable devices.

36 MATERIALS SCIENCE↗

Enhanced Performance Fast Reactors with Engineered Passive Safety Systems

This report summarizes the work and results of NEUP Project #15-8251, "Enhanced Performance Fast Reactors with Engineered Passive Safety System," performed from 2015-2018 at UC Berkeley and Argonne National Laboratory. This project concerns the incorporation of a novel engineered passive safety system, called the Autonomous Reactivity Control (ARC) system, into Sodium-cooled Fast Reactors (SFRs) to improve their transient and economic performance. The first part of this project consisted of fleshing out the basic principles and the manufacturing process for an SFR fuel assembly with the ARC system installed, with the details provided in high-quality, step-by-step CAD drawings. Once the detailed design is laid out, high-fidelity simulations were performed to optimize the dimensions of important ARC system components and to quantify the standalone time-response of ARC systems in a typical SFR environment. These high-fidelity simulations were used to create reduced-order models of ARC system response which could be incorporated into the SAS4A/SASSYS-1 whole-core transient models. In order to accurately account for the time-response of ARC systems in whole-core transient simulations, modifications were made to the SAS4A/SASSYS-1 transient code. These new capabilities were tested and incorporated into the production version of the code, and have been used extensively in this analysis. Before performing whole-core transient calculations, the two reference cores selected for this study to cover a wide design space were simulated and characterized. The two reference cores, (1) a medium-sized oxide-fueled Advanced Burner Reactor and (2) a large metal-fueled Breed-and-Burn core, challenge conventional means of achieving passive safety. Because the two cores vary substantially, simulating the ARC system in both allows for conclusions to be drawn about the applicability of ARC systems in different SFRs. Once both cores were fully characterized, transient calculations were performed to understand the complicated interplay between the ARC system and other inherent reactivity feedback mechanisms. By performing parametric studies of the transient behavior, ARC system designs that best improve transient performance in each core were identified. Once transient improvements were established, the transient calculations were extended to improve reactor economics through design modifications. Upon establishing the potential benefits of ARC system inclusion, the study examines the negative neutronic implications of incorporating ARC systems into the reference cores. The study concludes by discussing a number of knowledge gaps that exist which may have important implications for ARC system implementation. Ultimately, the results of this project indicate that ARC systems may provide an effective means to improve transient performance in certain types of systems. The transient simulations in the oxide Advanced Burner Reactor showed that significant margin to coolant boiling and fuel melting could be gained through the use of a properly designed ARC system, thus improving inherent safety. While oscillatory behavior was induced in the transient response for certain combinations of ARC system parameters, the oscillation-free design space that can be effectively used to improve performance was found to be large, and the additional margin was demonstrated to allow economical improvements to the core design. Conversely, difficulties were encountered in the Breed-and-Burn core due to fundamental aspects of the core design. The combination of a particularly strong positive coolant void feedback and the use of metallic fuel allowed for diverging oscillations to manifest in response to certain transient initiators, and in the end it was found that the current ARC system design could not simultaneously enable passive safety in all transients examined. In order for complete passive safety to be achieved, a mechanism for slowing the reverse actuation of ARC systems is necessary. Regardless, the standard ARC system was able to improve the performance of two out of the three examined transients by increasing the margin to boiling in Loss of Heat Sink transients and avoiding boiling in Transient Overpower accidents. Additionally, no significant barriers to implementation were found, although the issue of tritium production should be closely monitored in any core incorporating ARC systems. Still, a number of technology gaps exist, and these are discussed at the conclusion of the report to recommend directions for future work.

22 GENERAL STUDIES OF NUCLEAR REACTORS↗

Particle/Ray Interaction Simulation Manager (PRISM) Assessment Report

The Particle/Ray Interaction Simulation Manager (PRISM) is a software tool developed by Triple Ring Technologies (TRT), http://www.tripleringtech.com/, under a Small Business Innovation Research Award from the Department of Homeland Security (DHS) to investigate the utility of simulations in X-ray-based explosive detection systems. The PRISM tool is intended to provide a standardized and intuitive user interface to control and configure realistic simulations of X-ray imaging systems. It includes a command-line interface that enables the user to configure simulated X-ray radiography and computed tomography (CT) systems. It allows the import of computer-aided design (CAD) models of objects and it supports Monte Carlo simulation engines such as GEANT4. PRISM is designed to simulate realistic X-ray projection images including scatter, noise, and various detector effects such as quantum efficiency, lag, and veiling glare. At the request of DHS, the authors assessed PRISM’s capabilities to simulate data generated by a Micro-CT test-bed system (MCT-TB) housed at the Lawrence Livermore National Laboratory (LLNL). This document describes the results of that assessment.

42 ENGINEERING↗

Additive Manufacturing of Polymers: Materials Opportunities and Emerging Applications

Additive manufacturing (AM) has enabled the rapid prototyping of structures with complex geometries constructed via computer aided design (CAD). In recent years, AM has extended beyond simple prototyping and has begun to play a role in the fabrication of active components, especially for applications that do not require materials with robust mechanical properties (i.e. electronic components and biomedical scaffolds). This report reviews the current state of 3D printing with respect to polymeric and composite materials, focusing on applications, printing processes, and material selection perspectives. A particular focus is placed on the polymer chemistry of additive manufacturing in order to elucidate current materials limitations, R&D trends and developmental opportunities. Some unconventional thermoset cure reactions are proposed for AM which may overcome current limitations. In addition, potential degradation characteristics of AM polymer materials and expected property variations in comparison with traditional processing are discussed, which draws attention to the complexity of the structure/processing/property relationships for the optimization of innovative materials. AM polymer manufacturing and 3D printing approaches hold tremendous promises as long as polymer chemistry, material physics and processing aspects (cure on demand) are jointly embraced within evolving research strategies.

36 MATERIALS SCIENCE↗

Design and Development of a Custom Laser Powder Bed Fusion System

Additive manufacturing (AM) has gained great momentum both in industrial and research applications. Due to the ability to create custom and complex parts directly from a computer-aided design (CAD) file, AM is becoming a more reliable and efficient means to fabricate components. While being implemented throughout the aerospace, medical, automotive, and energy industries, the development of metal AM is still ongoing and presents many unique scientific challenges. For example, in laser powder bed fusion (PBF), intense localized heating of metal powder followed by rapid cooling leads to residual stresses and unique microstructures within a build. This may lead to cracking and a decrease in mechanical performance. In-situ diagnostics enable the laser-material interaction to be monitored as it occurs in order to optimize process parameters, and can be leveraged to develop tailored materials with specific microstructures that are more conducive for the complex thermal patterns encountered during laser PBF. Unfortunately, most commercial laser PBF machines are not suitable for research applications due to their large size, lack of diagnostics, and black box operation. A smaller system is better suited for using smaller quantities of powder to develop new tailored materials for AM, and a custom, modular design permits greater flexibility for incorporating in-situ diagnostics. Therefore, this project consisted of the design and construction of a custom, small scale, modular PBF system.

36 MATERIALS SCIENCE↗

Sensitivity and Uncertainty Workflow of Full System SIERRA Models Supporting High Consequence Applications

Credibility of end-to-end CompSim (Computational Simulation) models and their agile execution requires an expressive framework to describe, communicate and execute complex computational tool chains representing the model. All stakeholders from system engineering and customers through model developers and V&V partners need views and functionalities of the workflow representing the model in a manner that is natural to their discipline. In the milestone and in this report we define workflow as a network of computation simulation activities executed autonomously on a distributed set of computational platforms. The FY19 ASC L2 Milestone (6802) for the Integrated Workflow (IWF) project was designed to integrate and improve existing capabilities or develop new functionalities to provide a wide range of stakeholders a coherent and intuitive platform capable of defining and executing CompSim modeling from analysis workflow definition to complex ensemble calculations. The main goal of the milestone was to advance the integrated workflow capabilities to support the weapon system analysts with a production deployment in FY20. Ensemble calculations supporting program decisions include sensitivity analysis, optimization and uncertainty quantification. The goal of the L2 milestone aligned with the ultimate goal of the IWF project is to foster cultural and technical shift toward and integrated CompSim capability based on automated workflows. Specific deliverables were defined in five broad categories: 1) Infrastructure, including development of distributed-computing workflow capability, 2) integration of Dakota (Sandia's sensitivity, optimization and UQ engine) with SAW (Sandia Analysis Workbench), 3) ARG (Automatic Report Generator introspecting analysis artifacts and generating human-readable extensible and archivable reports), 4) Libraries and Repositories aiding capability reuse, and 5) Exemplars to support training, capturing best practices and stress testing of the platform. A set of exemplars was defined to represent typical weapon system qualification CompSim projects. Analyzing the required capabilities and using the findings to plan implementation of required capabilities ensured optimal allocation of development resources focused on production deployment after the L2 is completed. It was recognized early that the end-to-end modeling applications pose a considerable number of diverse risks, and a formal risk tracking process was implemented. The project leveraged products, capabilities and development tasks of IWF partners. SAW, Dakota, Cubit, Sierra, Slycat, and NGA (NexGen Analytics, a small business) contributed to the integrated platform developed during this milestone effort. New products delivered include: a) NGW (Next Generation Workflow) for robust workflow definition and execution, b) Dakota wizards, editor and results visualization, and c) the automatic report generator ARG. User engagement was initiated early in the development process eliciting concrete requirements and actionable feedback to assure that the integrated CompSim capability will have high user acceptance and impact. The current integrated capabilities have been demonstrated and are continually being tested by a set of exemplars ranging from training scenarios to computationally demanding uncertainty analyses. The integrated workflow platform has been deployed on both SRN (Sandia Restricted Network) and SCN (Sandia Classified Network). Computational platforms where the system has been demonstrated span from Windows (Creo the CAD platform chosen by Sandia) to Trinity HPC (Sierra and CTH solvers). Follow up work will focus on deployment at SNL and other sites in the nuclear enterprise (LLNL, KCNSC), training and consulting support to democratize the analysis agility, process health and knowledge management benefits the NGW platform provides.

97 MATHEMATICS AND COMPUTING↗