Engineering Papers⌕ Search

SEARCH · Engineering Papers

Results for “process performance”

Search indexed NASA NTRS and DOE OSTI research on propulsion, heat transfer, battery materials and energy systems. Follow report and document links to the original sources.

Quote a phrase for an exact phrase match. Source license links do not imply unrestricted reuse.

At least 1,099 records · Page 61

Assessment of Pellet-Clad Interaction Indicators in Watts Bar Unit 1 using the VERA Framework

The Consortium for Advanced Simulation of Light Water Reactors (CASL) aims to provide high-fidelity, multiphysics simulations of light water reactors (LWRs) by coupling a variety of codes within the Virtual Environment for Reactor Analysis (VERA). One of the primary goals of CASL is to predict local cladding failure through pellet-clad interaction (PCI). This capability is currently being pursued through several different approaches, such as with Tiamat, which is a simulation tool within VERA that more tightly couples the MPACT neutron transport solver, the CTF thermal hydraulics solver, and the MOOSE-based Bison-CASL fuel performance code. However, the process in this paper focuses on running fuel performance calculations with Bison-CASL to predict PCI using the multicycle output data from coupled neutron transport/thermal hydraulics simulations. In recent work within CASL, Watts Bar Unit 1 has been simulated over 12 cycles using the VERA core simulator capability based on MPACT and CTF. Using the output from these simulations, Bison-CASL results can be obtained without rerunning all 12 cycles, while providing some insight into PCI indicators. Multi-cycle Bison-CASL results are presented and compared against results from the FRAPCON fuel performance code. There are several quantities of interest in considering PCI and subsequent fuel rod failures, such as the clad hoop stress and maximum centerline fuel temperature, particularly as a function of time. Bison-CASL performs single-rod simulations using representative power and temperature distributions, providing high-resolution results for these and a number of other quantities. This will assist in identifying fuels rods as potential failure locations for use in further analyses.

21 SPECIFIC NUCLEAR REACTORS AND ASSOCIATED PLANTS↗

In-Can Melter for Vitrification of Waste Coming from Decommissioning and Dismantling Operations - 19020

Some waste streams from decommissioning and dismantling operations are identified as an issue in terms of handling, transportation, adapted conditioning matrix or evacuation outlet within the existing regulations. In this context, the consortium of the DEM and MELT project which gathers Orano, the CEA and ECM technologies are currently developing and qualifying a specific vitrification tool designed to match the requirements and constraints of D and D projects. The main characteristics of this In-Can vitrification process are presented hereafter: - Suitable for high or medium level waste; - Flexible enough to accommodate uncertainties on waste composition; - Adequately dimensioned and compact to be implemented and operated inside an existing cell or close to the waste to be treated; - Designed for a short duration of use, as a decommissioning tool, aimed to be dismantled just after the treatment operation; - Designed in order to produce a small amount of secondary waste; - Requiring low investment and operation costs. The In-Can melting process has already been developed by the CEA for an internal application (defense waste vitrification) and can be rated TRL 7. That means it has been tested at full scale at a prototypical demonstration level with a range of simulants in an operational environment. This paper presents the In-Can vitrification process and its performances for a typical D and D waste highly loaded with Cs. The vitrification tests results will be in particular discussed in terms of process parameters, glass properties and cesium volatility. This paper also highlights the methodology and the organization (material, process, technological and long term behavior teams) deployed in order to adapt and qualify the In-Can process for all kind of wastes (liquid, solid, highly loaded with Tc and Cs, waste with no route, ...) from the matrix design definition to the full qualification. (authors)

12 MANAGEMENT OF RADIOACTIVE AND NON-RADIOACTIVE W↗

Utilization of Common Automotive Three-Way NO{sub x} Reduction Catalyst for Managing Off- Gas from Thermal Treatment of High-Nitrate Waste - 13094

Studsvik's Thermal Organic Reduction (THOR) steam reforming process has been tested and proven to effectively treat radioactive and hazardous wastes streams with high nitrate contents to produce dry, stable mineral products, while providing high conversion (>98%) of nitrates and nitrites directly to nitrogen gas. However, increased NO{sub x} reduction may be desired for some waste streams under certain regulatory frameworks. In order to enhance the NO{sub x} reduction performance of the THOR process, a common Three-Way catalytic NO{sub x} reduction unit was installed in the process gas piping of a recently completed Engineering Scale Technology Demonstration (ESTD). The catalytic DeNO{sub x} unit was located downstream of the main THOR process vessel, and it was designed to catalyze the reduction of residual NO{sub x} to nitrogen gas via the oxidation of the hydrogen, carbon monoxide, and volatile organic compounds that are inherent to the THOR process gas. There was no need for auxiliary injection of a reducing gas, such as ammonia. The unit consisted of four monolith type catalyst sections positioned in series with a gas mixing section located between each catalyst section. The process gas was monitored for NO{sub x} concentration upstream and downstream of the catalytic DeNO{sub x} unit. Conversion efficiencies ranged from 91% to 97% across the catalytic unit, depending on the composition of the inlet gas. Higher concentrations of hydrogen and carbon monoxide in the THOR process gas increased the NO{sub x} reduction capability of the catalytic DeNO{sub x} unit. The NO{sub x} destruction performance of THOR process in combination with the Three-Way catalytic unit resulted in overall system NO{sub x} reduction efficiencies of greater than 99.9% with an average NO{sub x} reduction efficiency of 99.94% for the entire demonstration program. This allowed the NO{sub x} concentration in the ESTD exhaust gas to be maintained at less than 40 parts per million (ppm), dry basis with an average concentration of approximately 17 ppm, dry basis. There were no signs of catalyst deactivation throughout the 6 day demonstration program, even under the high steam (>50%) content and chemically reducing conditions inherent to the THOR process. Utilization of the common Three-Way automotive catalyst may prove to be a cost effective method for improving NO{sub x} emissions from thermal treatment processes that utilize similar processing conditions. This paper will discuss the details of the implementation and performance of the Three-Way catalytic DeNO{sub x} unit at the THOR ESTD, as well as a discussion of future work to determine the long-term durability of the catalyst in the THOR process. (authors)

12 MANAGEMENT OF RADIOACTIVE AND NON-RADIOACTIVE W↗

TENDL: Complete Nuclear Data Library for Innovative Nuclear Science and Technology

The TENDL library is now established as one of the major nuclear data libraries in the world, striving for completeness and quality of nuclear data files for all isotopes, evaluation methods, processing and applied performance. To reach this status, some basic principles have been applied which sets it apart from other libraries: reproducible dedicated evaluations when differential data are available, through determination of nuclear models implemented in TALYS and their parameters, completeness (with or without experimental data), format and processing standardization, automation of production and reproducibility. In this paper, we will outline how such an approach has become a reality, and recall some of the past successes since the first TENDL release in 2008. Next, we will demonstrate the performance of the latest TENDL releases for different application fields, as well as new approaches for uncertainty quantification based on Bayesian inference methods and possible differential and integral adjustments. Also, current limitations of the library performances due to modelling and needs for new and more precise experimental data will be outlined.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗

WM-SVS-TP-003, Rev. 0, effective date 10/15/2015, WM-SVS Characterization Services User-Performed Calibration (UPC) Program

Los Alamos National Laboratory (LANL) Procedure P330-2, Control and Calibration of Measuring and Test Equipment (M&TE), requires the establishment of a Measurement Assurance Program and/or a User-Performed Calibration (UPC) Process, as applicable. This UPC has been developed in accordance with the authorization provided in QPA-VAR-2013. This program ensures that qualified individuals perform measurement control and develop measurement control and calibration procedures. Nondestructive analysis (NDA) instruments used for accountability, confirmation, and verification measurements are maintained by the Waste Management Services (WM-SVS) Characterization Services Team. NDA reference standards used for instrument control and calibration are certified for use by the Standards and Calibration Laboratory (S&CL) before use. The Characterization Services Team performs the measurements, develops procedures for performing instrument UPC, and ensures the measurement systems’ control before measurements are performed.

12 MANAGEMENT OF RADIOACTIVE AND NON-RADIOACTIVE W↗

CyTRICS Impact-Based Prioritization Process

Cyber Testing for Resilient Industrial Control Systems™ (CyTRICS™) is the Department of Energy’s (DOE’s) program for cybersecurity vulnerability testing, digital subcomponent enumeration, and forensic assessment. CyTRICS leverages best-in-class test facilities and analytic capabilities at six DOE National Laboratories and strategic partnerships with key stakeholders including technology developers, manufacturers, asset owners and operators, and interagency partners. During the program’s development, CyTRICS established a unique methodology for prioritizing digital components within operational technology (OT) and industrial control systems (ICS) in the Energy Sector Industrial Base (ESIB) for cyber vulnerability testing. The CyTRICS prioritization process leverages multiple characteristics of systems, components, and their contextual deployment to calculate a quantification of individual digital components for CyTRICS testing. The initial version of the CyTRICS prioritization process was premised largely upon the impact which could result to an energy sector industrial control system if the digital component under testing was compromised, either through malicious means, faulty engineering, or other modes. CyTRICS has termed this process the “CyTRICS Impact-based Prioritization Process.” This paper describes the factors identified for use in the Impact-based Prioritization process and identifies the rationale for inclusion. During development, three National Laboratories piloted this prioritization process and generated prioritization scores for seven systems. Following the piloting of the process, laboratory subject matter experts (SME) validated that the numerical scores generated by the prioritization process were consistent with their knowledge of the impact that may occur should any of these systems be disrupted. The following document explains how to perform the prioritization process to generate prioritization scores for energy sector systems. After outlining assumptions required to conduct the process, it describes how to identify and elicit data which can be leveraged to evaluate a system and assign numerical values for each factor. The prioritization process uses different weights on different factors; rationale for each weight is included within the paper. Additionally, the paper includes some recommendations for future enhancements to prioritization, including lessons learned from developing and piloting the process. Finally, a comprehensive appendix includes example documents to be leveraged by those looking to execute the prioritization process.

99 GENERAL AND MISCELLANEOUS↗

Leveraging FPGA Advantages for Quicker Data Processing for LBNF

The Long Baseline Neutrino Facility (LBNF) will deliver a 2.4 MW muon neutrino beam from Fermilab to the Deep Underground Neutrino Experiment (DUNE), requiring unprecedented precision in beamline alignment to achieve DUNE's neutrino oscillation measurement goals. Vertical misalignments of beamline components as small as 0.5 mm can contribute 6-7\% uncertainty in predicted neutrino flux, necessitating sub-0.1 mm alignment monitoring capabilities. The Horn Location Sensor (HLS) system employs frequency sweep interferometry (FSI) in a distributed hydrostatic leveling network to achieve the required precision under harsh radiation conditions up to 5000 kRad/year. Traditional FSI implementations suffer from laser sweep nonlinearities that degrade resolution and require computationally intensive post-processing corrections using gas reference cells. This work presents a real-time FPGA-based implementation of the HLS data acquisition and processing system using a sweep tracker interferometer for dynamic sweep linearization. The system utilizes a PYNQ-Z2 FPGA with programmable logic implementing parallel 16k-point FFT processing across four channels, synchronized by the sweep tracker signal to eliminate post-processing requirements. Spectral performance testing demonstrates significant improvements in peak sharpness compared to traditional fixed-frequency digitization. The FPGA implementation enables real-time displacement monitoring with processing speeds orders of magnitude faster than software-based approaches, essential for the operational requirements of LBNF's eventual distributed sensor network. This advancement in real-time FSI processing directly supports DUNE's precision neutrino physics program by providing the rapid feedback necessary for maintaining stringent beamline alignment tolerances during high-power beam operations.

Rossel, Jacob↗

Real-Time FPGA Implementation For Frequency Sweep Interferometry In The LBNF Complex

The Long Baseline Neutrino Facility (LBNF) will deliver a 2.4 MW muon neutrino beam from Fermilab to the Deep Underground Neutrino Experiment (DUNE), requiring unprecedented precision in beamline alignment to achieve DUNE's neutrino oscillation measurement goals. Vertical misalignments of beamline components as small as 0.5 mm can contribute 6-7\% uncertainty in predicted neutrino flux, necessitating sub-0.1 mm alignment monitoring capabilities. The Horn Location Sensor (HLS) system employs frequency sweep interferometry (FSI) in a distributed hydrostatic leveling network to achieve the required precision under harsh radiation conditions up to 5000 kRad/year. Traditional FSI implementations suffer from laser sweep nonlinearities that degrade resolution and require computationally intensive post-processing corrections using gas reference cells. This work presents a real-time FPGA-based implementation of the HLS data acquisition and processing system using a sweep tracker interferometer for dynamic sweep linearization. The system utilizes a PYNQ-Z2 FPGA with programmable logic implementing parallel 16k-point FFT processing across four channels, synchronized by the sweep tracker signal to eliminate post-processing requirements. Spectral performance testing demonstrates significant improvements in peak sharpness compared to traditional fixed-frequency digitization. The FPGA implementation enables real-time displacement monitoring with processing speeds orders of magnitude faster than software-based approaches, essential for the operational requirements of LBNF's eventual distributed sensor network. This advancement in real-time FSI processing directly supports DUNE's precision neutrino physics program by providing the rapid feedback necessary for maintaining stringent beamline alignment tolerances during high-power beam operations.

Rossel, A. Jacob [Fermilab; Unlisted]↗

Solution-Processed Cu 2 Se Nanocrystal Films with Bulk-Like Thermoelectric Performance

Thermoelectric power generation can play a key role in a sustainable energy future by converting waste heat from power plants and other industrial processes into usable electrical power. Current thermoelectric devices, however, require energy intensive manufacturing processes such as alloying and spark plasma sintering. Here, we describe the fabrication of a p-type thermoelectric material, copper selenide (Cu 2 Se), utilizing solution-processing and thermal annealing to produce a thin film that achieves a figure of merit, ZT, which is as high as its traditionally processed counterpart, a value of 0.14 at room temperature. This is the first report of a fully solution-processed nanomaterial achieving performance equivalent to its bulk form and represents a general strategy to reduce the energy required to manufacture advanced energy conversion and harvesting materials.

36 MATERIALS SCIENCE↗

Managing Through Continuous Improvement: If it doesn’t challenge you, it won’t change you

The past 24 months has been one of non-stop continuous improvement – every month, every week, every day, and every hour. It has been filled with continuously re-examining and challenging business systems, work processes, and legacy culture. The journey was difficult, but well worth it. It began by examining the existing conditions in each organization and building the case for change. When we stepped back and looked at our processes, systems, tools, and performance objectively, we realized we were struggling with frequent organizational, resource, and schedule conflicts, work processes that were not well-defined or expert based, project delays were common, management methods were predominantly reactive, advanced planning was limited to the near-term, no integration in scheduling across organizations, limited to no performance metrics to measure and manage performance, and internal and external customers did not feel like we were meeting their quality and performance expectations. It was a wake-up call. Change began at the top with a change leadership with where a new vision, expectations, and commitment were established. Leaving no stone left unturned, every aspect of the business was challenged which opened up communication and exposed the gaps. This was done in a ‘safe’ environment allowing for honest and solution-oriented discussion and action. The leadership team committed to managing through continuous improvement. The organizational structure was realigned to better align scope, responsibilities, execution, and customer focus. Visibility and transparency became the norm as higher levels of leadership and supporting organizations were invited to be part of regular strategy meetings and partnership discussion, effectively opening up the dialogue. This required a tremendous amount of trust and faith in a short period of time. Health assessments were conducted on each organization with specific lines of inquiry. These self-assessments helped to identify better define the scope of the organization and where targeted improvements were needed. Frequent organizational reviews were implemented to answer three fundamental questions: 1) What is your organization paid to do (scope)?, 2) How does your organization, or you, demonstrate that you are doing the job effectively?, and 3) What are you doing to improve your performance? To answer the first question, leaders defined the scope of the organization. Leaders were required to provide a path forward, with specific actions, where performance was not at expected levels internally at first and then from the stakeholders. Where business processes were not clearly understood, process maps were developed to provide this clarity for both those performing the work and those utilizing the process – the customers. To help answer the second question, numerous automated or semi-automated real-time, dynamic performance metrics were developed and implement to help leaders gain the visibility and demonstrate performance in six areas of operational excellence: safety, security, quality, effectiveness, productivity, and sustainability. Analysis of the performance provided windows of transparency and trends of work performance, work delays, cycle times, utilization, and much more that revealed many areas of improvement that were either not visible or desired to be visible. At the same time, they provided real-time progress which generated initial performance improvements by just beginning to measure. To address the third question, where systems did not support effectiveness of an existing or new process, then systems and tools were developed and implemented to drive the right behaviors and reinforce the processes. Tools and metrics were one of the major catalysts for culture shift and change. Risk assessments were leveraged into continuous improvement strategies, plans, and schedules. Targeted initiatives were identified and performed. Change and improvement was not, and is not, without significant and common challenges including limited/fixed budgets, resource availability, data access, natural resistance to change, and numerous other reasons or excuses – we called them ‘off-ramps’ and began to close them one-by-one. The results and outputs were significant and impactful in each organization and across the business with increased productivity, efficiency, visibility, accountability, management, and performance. Stakeholder satisfaction also increased. Cost and time savings allowed to more continuous improvement efforts to be performed. The effort clearly provided clear and measurable return on investment and value. Efforts that once seemed impossible, not feasible, or not achievable were performed. Decades-long issues were solved. ‘Impossible things are simply those which so far have never been done’ said Elbert Hubbard. So what will the next year be for you and your organization? Are you satisfied with the ‘same ‘ol, same ‘ol?’ Will you fall into the complacency trap and believe that change is too difficult, too expensive, and not necessary (or any number of possible excuses) or will you make this year your year or continuous improvement (and every year thereafter…)? Remember – what you do today can improve all your tomorrows’ (Ralph Marston).

96 KNOWLEDGE MANAGEMENT AND PRESERVATION↗

The SCALE/AMPX multigroup cross section processing for fast reactor analysis

The SCALE/AMPX multigroup (MG) cross section processing procedure has been updated to minimize reactivity differences for fast reactor designs and boiling water reactors (BWRs) with very high void fractions to provide excellent agreement with continuous-energy reference calculations. SCALE MG calculations are widely applied to thermal spectrum light-water reactor (LWR) systems as well as fast spectrum metallic systems of interest to National Nuclear Security Administration. With growing interest from industry and regulators in applying SCALE for the design of fast spectrum reactors, both sodium and molten salt, and in the licensing of power up rates for BWRs, it is desirable to review the SCALE/AMPX procedure for unresolved resonance self-shielded data and high energy neutron spectra. The data were improved by generating MG unresolved resonance data based on the analytic probability table method with the narrow resonance approximation as well as the use of a very fine group structure typically used in fast system analysis. This study focused on verifying the probability table and the SCALE/AMPX MG cross section processing procedure by performing reaction rate analysis and benchmark calculations for various fast reactor and high void BWR systems. Here, results indicate that the improved SCALE/AMPX MG cross section processing provides excellent results for the fast reactor analysis.

22 GENERAL STUDIES OF NUCLEAR REACTORS↗

Opportunities and challenges in process modeling and simulation of electrochemical systems

Electrochemical technologies have garnered intense interest in both academic research and industrial applications due to their potential to increase energy efficiency and reduce carbon footprint. However, electrochemical process fundamentals have been absent from the chemical process simulators available to millions of chemical engineers worldwide. To expedite process research and development of electrochemical technologies in the chemical industry, it is imperative that essential electrochemical process fundamentals be incorporated into process simulators to support modeling and simulation of electrochemical processes. Here, this study examines three process fundamentals key to the research and development of electrochemical processes: electrochemical reaction kinetics, electrolyte thermodynamics, and heat and mass transfer. It further illustrates application of these process fundamentals with a case study modeling an electrochemical process for the conversion of acrylonitrile to adiponitrile. The modeling example highlights the roles of applied voltage on reaction rates, and electron flow rates on the performance of electrochemical processes. It suggests that the applied voltage and electron flow rates are two unique concepts that should be included in simulators for electrochemical processes.

09 BIOMASS FUELS↗

Controlling the Morphology of PEDOT:PSS Blend Films with Pre-Deposition Solution Composition and Deposition Technique

Understanding the relationships between morphology, fabrication processes, and thermoelectric performance in conducting polymers is essential to the development of high- efficiency organic thermoelectrics as an alternative to commonly used rare metals. Altering the film fabrication process of poly(3,4-ethylenedioxythiophene):poly(styrene sulfonate) (PEDOT:PSS) with the addition of high boiling solvents to the precast solution improves the electrical conductivity and significantly increases its Seebeck value. Neutron scattering monitors the changes in the atomic, nanoscale, and mesoscale morphologies of PEDOT:PSS thin films with the addition of dimethyl sulfoxide (DMSO) to the aqueous solution prior to film formation and with varying fabrication procedures. The neutron scattering results show a decrease in the deuterated PSS domain size along with systematic variations in PEDOT fibril assemblies in the final blend film with the addition of DMSO to the pre-deposition solution. These structural modifications indicate that the increase in conductivity of PEDOT:PSS blends with addition of DMSO reported in the literature can be ascribed to the disruption of solvated PEDOT assemblies by the DMSO, forming smaller PSS domains in the pre-deposition solution and allowing smoother film formation. These improvements are observed significantly with the addition of just 1% DMSO but continue to modestly improve with the addition of up to 5% DMSO to the PEDOT:PSS blend pre-deposition solution. The fact that the variations in the measured morphology are independent of whether the films were deposited by spin or ultrasonic spray casting methods emphasizes the crucial importance of the structure of the blend in the pre-deposition solution in determining the final thin film blend morphology.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

Exploring Architectural-Aware Affinity Policies in Modern HPC Runtimes

Modern commodity and High-Performance Computing (HPC) systems are evolving with complex CPU architectures. These architectures now feature higher core and NUMA domain counts and implement features such as hyperthreading. When considering significant differences in hardware configurations, library availability, and hardware-tailored system/software stacks, which could substantially vary from one system to another, performance portability is hard to achieve. Throughout the years, this trend resulted in an increasingly high burden on application developers to fine-tune their workloads for each architecture. This work explores how hardware-dependent aspects such as locality/process/thread affinity affect performance in modern CPU architectures. We focus our study on the Global Memory and Threading (GMT) distributed runtime system as a representative of Partitioned Global Address Space (PGAS) software stacks commonly adopted for productivity. In particular, to appreciate performance implications, we evaluate GMT’s thread affinity policies, and, introduce two new ones which exploit architectural awareness. Finally, we explore alternative NUMA configurations via different process bindings and perform a scalability study on three HPC clusters with varying CPU architectures and NUMA layouts. Our analysis indicates that more complex architectures are more affected by affinity and binding policies and highlights the importance of setting proper runtime configurations to achieve superior performance.

Di Dio Lavore, Ian↗

Molten salt electrolysis and room temperature ionic liquid electrochemical processes for refining rare earth metals: Environmental and economic performance comparison

Circularizing end of life products such as electronic waste can open a new source for rare earth elements (REEs) that will decrease the demand pressure on conventional virgin production. The last step to produce REEs consists of a refining process to convert rare earth oxide (REO) to REE metal. One promising technology is processing REO via a room temperature ionic liquid, which is characterized by low energy requirements in contrast to existing REEs extraction processes. In this work, life cycle and techno-economic assessments are performed and compared against molten salt electrolysis. Here, the results show that both processes have advantages and disadvantages in terms of environmental performance, and that they are similarly competitive in terms of economic performance. A breakeven analysis suggests that future research should focus on coupling the production of REOs with the refining processes to attempt to lower REO cost and make them economically feasible in the U.S.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

An additive manufacturing design approach to achieving high strength and ductility in traditionally brittle alloys via laser powder bed fusion

Additive Manufacturing (AM) presents unprecedented opportunities to enable design freedom in parts that are unachievable via conventional manufacturing. However, AM-processed components generally lack the necessary performance metrics for widespread commercial adoption. We present a novel AM processing and design approach using removable heat sink artifacts to tailor the mechanical properties of traditionally low strength and low ductility alloys. The design approach is demonstrated with the Fe-50 at.% Co alloy, as a model material of interest for electromagnetic applications. AM-processed components exhibited unprecedented performance, with a 300 % increase in strength and an order-of-magnitude improvement in ductility relative to conventional wrought material. These results are discussed in the context of product performance, production yield, and manufacturing implications toward enabling the design and processing of high-performance, next-generation components, and alloys.

36 MATERIALS SCIENCE↗

Microscopic vertical orientation of nano-interspaced graphene architectures in deposit films as electrodes for enhanced supercapacitor performance

This paper reported a novel two-step process to fabricate high-performance supercapacitor films that contain microscale domains of nano-interspaced, re-stacked graphene sheets oriented perpendicular to the surface of current collector substrate, i.e., carbon fiber paper. In the two-step process, we first used ligand molecules to modify the surface of graphene oxide (GO) sheets and manipulate the interspacing between the re-stacked GO sheets. The ligand-modified GOs, i.e., m-GOs, were then reduced to obtain more conductive graphene (m-rGO), where X-ray diffraction measurement results indicated well-controlled interlayer spacing between the restacked m-rGO sheets up to 1 nm. The typical lateral dimension of the restacked m-rGO sheets were ~40 µm. Then, electrical field was introduced during m-rGO slurry deposition process to induce the vertical orientation of the m-rGO sheets/stacks in the film deposit. The direct current electrical field induced the orientation of the domains of m-rGO stacks along the direction perpendicular to the surface of deposit film, i.e., direction of electric field. Also, the applied electric field increased the interlayer spacing further, which should enhance the diffusion and accessibility of electrolyte ions. As compared with the traditionally deposited “control” films, the field-processed film deposits that contain oriented structure of graphene sheets/stacks have shown up to ~1.6 times higher values in capacitance (430 F/g at 0.5 A/g) and ~67% reduction in equivalent series resistance. Finally, the approach of using electric field to tailor the microscopic architecture of graphene-based deposit films is effective to fabricate film electrodes for high performance supercapacitors.

36 MATERIALS SCIENCE↗

Building a DFT+U machine learning interatomic potential for uranium dioxide

Despite uranium dioxide (UO 2 ) being a widely used nuclear fuel, fuel performance models rely extensively on empirical correlations of material behavior, leveraging the historical operating experience of UO 2 . Mechanistic models that consider an atomistic understanding of the processes governing fuel performance (such as fission gas release and creep) will enable a better description of fuel behavior under non-prototypical conditions such as in new reactor concepts or for modified UO 2 fuel compositions. To this end, molecular dynamics simulation is a powerful tool for rapidly predicting physical properties of proposed fuel candidates. However, the reliability of these simulations depends largely on the accuracy of the atomic forces. Traditionally, these forces are computed using either a classical force field (FF) or density functional theory (DFT). While DFT is relatively accurate, the computational cost is burdensome, especially for f-electron elements, such as actinides. By contrast, classical FFs are computationally efficient but are less accurate. For these reasons, we report a new accurate machine learning interatomic potential (MLIP) for UO 2 that provides high-fidelity reproduction of DFT forces at a similar low cost to classical FFs. We employ an active learning approach that autonomously augments the DFT training data set to iteratively refine the MLIP. To further improve the quality of our predictions, we utilize transfer learning to retrain our MLIP to higher-accuracy DFT+U data. We validate our MLIPs by comparing predicted physical properties (e.g., thermal expansion and elastic properties) with those from existing classical FFs and DFT/DFT+U calculations, as well as with experimental data when available.

11 NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗