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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.

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DOE OSTI2023

Savannah River National Laboratory – General Fusion 2023 INFUSE Report (Rev.1)

This report describes the results from an INFUSE research project, where Savannah River National Laboratory (SRNL) in collaboration with General Fusion (GF) used process modeling to understand and optimize commercial power plant (CPP) fuel cycle designs based on parameters provided by GF. The study primarily focused on two candidate fuel cycles with different blanket materials, one with a lead lithium eutectic (LLE) blanket and the other with a pure lithium (Li) blanket. LLE benefits from a low melting point, favorable neutronics, and lower reactivity, but liquid lithium has the potential for higher tritium breeding ratios (TBR) and does not poison the plasma as a high Z contaminant. It was found that the main differences between LLE and Li designs are the extraction technologies required to remove tritium from the blanket and the amount of tritium and its distribution within the facility. More than 80% of the in-process tritium inventory for the LLE design is contained in the isotope separation system, while for the Li design, over 60% of the in-process tritium inventory is contained within the blanket material. This is due to significant tritium retention by Li. For the Li blanket, the burden of tritium processing rests on the blanket extraction technology rather than the traditional exhaust processing route. Thus, the blanket extraction technology is a main driver of tritium inventory in the Li system and determines the subsequent interface with the tritium processing plant.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2026

VRN3P: Variational Recurrent Neural Network Based Net-Load Prediction under High Solar Penetration

This is the final technical report for the SETO-funded VRN3P project (PNNL# 76914). The goal of this project, led by Pacific Northwest National Laboratory (PNNL), in collaboration with Lawrence Livermore National Laboratory (LLNL) and Portland General Electric (PGE), was to develop and validate a deep variational recurrent neural network-based net-load prediction (VRN3P) framework for probabilistic time-series forecasting of day-ahead net-load under high solar penetration scenarios. The project team reports successful design of a novel probabilistic net-load forecasting architecture, comprising of a variational autoencoder and a recurrent neural network, which demonstrates 30% improvement in forecast performance, 60% improvement in training time, and consumes 44% less memory, when compared with conventional baseline models. The team tested the VRN3P model performance on GridLAB-D test-cases representing varying BTM solar penetration levels of 20%, 30%, and 50%, with integrated time-series net-load profiles provided by the utility partner (PGE). The VRN3P model demonstrate <2% hourly MAPE (averaged over the year) for day- ahead net-load forecast on the test scenario with 20% BTM solar. Transfer learning extension of the VRN3P model has demonstrated 8.33× speed-up in training, while still achieving acceptable forecast performance of 2.24% hourly MAPE on the 30% BTM solar penetration test-scenario. A preliminary version of the VRN3P GridAPPS-D™has been developed, along with a web-based interactive user-interface (named ‘Forte’) which has made available on GitHub for public use.

24 POWER TRANSMISSION AND DISTRIBUTION↗
DOE OSTI2016

Composition and Realization of Source-to-Sink High-Performance Flows: File Systems, Storage, Hosts, LAN and WAN

A number of Department of Energy (DOE) science applications, involving exascale computing systems and large experimental facilities, are expected to generate large volumes of data, in the range of petabytes to exabytes, which will be transported over wide-area networks for the purpose of storage, visualization, and analysis. To support such capabilities, significant progress has been made in various components including the deployment of 100 Gbps networks with future 1 Tbps bandwidth, increases in end-host capabilities with multiple cores and buses, capacity improvements in large disk arrays, and deployment of parallel file systems such as Lustre and GPFS. High-performance source-to-sink data flows must be composed of these component systems, which requires significant optimizations of the storage-to-host data and execution paths to match the edge and long-haul network connections. In particular, end systems are currently supported by 10-40 Gbps Network Interface Cards (NIC) and 8-32 Gbps storage Host Channel Adapters (HCAs), which carry the individual flows that collectively must reach network speeds of 100 Gbps and higher. Indeed, such data flows must be synthesized using multicore, multibus hosts connected to high-performance storage systems on one side and to the network on the other side. Current experimental results show that the constituent flows must be optimally composed and preserved from storage systems, across the hosts and the networks with minimal interference. Furthermore, such a capability must be made available transparently to the science users without placing undue demands on them to account for the details of underlying systems and networks. And, this task is expected to become even more complex in the future due to the increasing sophistication of hosts, storage systems, and networks that constitute the high-performance flows. The objectives of this proposal are to (1) develop and test the component technologies and their synthesis methods to achieve source-to-sink high-performance flows, and (2) develop tools that provide these capabilities through simple interfaces to users and applications. In terms of the former, we propose to develop (1) optimization methods that align and transition multiple storage flows to multiple network flows on multicore, multibus hosts; and (2) edge and long-haul network path realization and maintenance using advanced provisioning methods including OSCARS and OpenFlow. We also propose synthesis methods that combine these individual technologies to compose high-performance flows using a collection of constituent storage-network flows, and realize them across the storage and local network connections as well as long-haul connections. We propose to develop automated user tools that profile the hosts, storage systems, and network connections; compose the source-to-sink complex flows; and set up and maintain the needed network connections. These solutions will be tested using (1) 100 Gbps connection(s) between Oak Ridge National Laboratory (ORNL) and Argonne National Laboratory (ANL) with storage systems supported by Lustre and GPFS file systems with an asymmetric connection to University of Memphis (UM); (2) ORNL testbed with multicore and multibus hosts, switches with OpenFlow capabilities, and network emulators; and (3) 100 Gbps connections from ESnet and their Openflow testbed, and other experimental connections. This proposal brings together the expertise and facilities of the two national laboratories, ORNL and ANL, and UM. It also represents a collaboration between DOE and the Department of Defense (DOD) projects at ORNL by sharing technical expertise and personnel costs, and leveraging the existing DOD Extreme Scale Systems Center (ESSC) facilities at ORNL.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2021

RhizoVision Explorer: open-source software for root image analysis and measurement standardization

Abstract Roots are central to the function of natural and agricultural ecosystems by driving plant acquisition of soil resources and influencing the carbon cycle. Root characteristics like length, diameter and volume are critical to measure to understand plant and soil functions. RhizoVision Explorer is an open-source software designed to enable researchers interested in roots by providing an easy-to-use interface, fast image processing and reliable measurements. The default broken roots mode is intended for roots sampled from pots and soil cores, washed and typically scanned on a flatbed scanner, and provides measurements like length, diameter and volume. The optional whole root mode for complete root systems or root crowns provides additional measurements such as angles, root depth and convex hull. Both modes support providing measurements grouped by defined diameter ranges, the inclusion of multiple regions of interest and batch analysis. RhizoVision Explorer was successfully validated against ground truth data using a new copper wire image set. In comparison, the current reference software, the commercial WinRhizo™, drastically underestimated volume when wires of different diameters were in the same image. Additionally, measurements were compared with WinRhizo™ and IJ_Rhizo using a simulated root image set, showing general agreement in software measurements, except for root volume. Finally, scanned root image sets acquired in different labs for the crop, herbaceous and tree species were used to compare results from RhizoVision Explorer with WinRhizo™. The two software showed general agreement, except that WinRhizo™ substantially underestimated root volume relative to RhizoVision Explorer. In the current context of rapidly growing interest in root science, RhizoVision Explorer intends to become a reference software, improve the overall accuracy and replicability of root trait measurements and provide a foundation for collaborative improvement and reliable access to all.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2016

Final Report: Molecular Mechanisms of Interfacial Reactivity in Near Surface and Extreme Geochemical Environments (DE-SC0009362)

The prediction of the long-term stability and safety of geologic sequestration of greenhouse gases requires a detailed understanding of subsurface transport and chemical interactions between the disposed greenhouse gases and the geologic media. In this regard, mineral-fluid interactions are of prime importance since reactions that occur on or near the interface can assist in the long term sequestration of CO2 by trapping in mineral phases such as carbonates, as well as influencing the subsurface migration of the disposed fluids via creation or plugging of pores or fractures in the host rock strata. Previous research on mineral-fluid interaction for subsurface CO2 storage has focused almost entirely on the aqueous phase, i.e., reactivity with aqueous solutions or brines containing dissolved CO2. However, interactions with neat to water-saturated non-aqueous fluids are of equal if not greater importance since supercritical CO2 (scCO2) is less dense than the aqueous phase or oil which will create a buoyant scCO2 plume that ultimately will dominate the pore volume within the caprock, and the injected scCO2 will contain water soon after injection and this water can be highly reactive. Collectively, therefore, mineral interactions with water-saturated scCO2-dominated fluids are pivotal and could result in the stable sequestration of CO2 by trapping in mineral phases such as metal carbonates within otherwise permeable zones in the caprock. The primary objective is to unravel the molecular mechanisms governing the reactivity of mineral phases important in the geologic sequestration of CO2 with variably wet supercritical carbon dioxide as a function of T, P, and mineral structure using computational chemistry. This work is in close collaboration with the PNNL Geosciences effort. The focus of the work at The University of Alabama is computational studies of the formation of magnesium and calcium carbonates and oxides and their reactivity and providing computational support of the experimental efforts at PNNL, especially for energetics, structural properties, and interpretation of spectra.

58 GEOSCIENCES↗
DOE OSTI2018

Hybrid Multi-Material Endoskeleton Overmolded Structure for Automotive Powertrain

Oak Ridge National Laboratory’s (ORNL) Manufacturing Demonstration Facility (MDF) worked with American Axle and Manufacturing (AAM) to demonstrate additive manufacturing’s (AM) applicability to multi-material endoskeleton driveline mechanisms. The goal of this phase one technical collaboration project was to significantly reduce mass, improve efficiency, and improve power torque density of the driveline mechanism through applied research analysis of a multi-material solution. The focus of the effort explored the impact of multi-material endoskeleton components on reducing the weight of a typical drivetrain component using a blend of metal additive manufacturing with overmolding. For this study, a conventional rear driveline power transfer unit housing was selected. The component was geometrically optimized for additive manufacturing and to ensure proper lubrication of the gears. Therefore, traditional weight reduction techniques were invalid because AM enables weight reduction far beyond what is capable with traditional manufacturing. The hypothesis was that an inner aluminum structure could be optimized with respect to strength and weight reduction. An outer composite surface was overmolded to the aluminum AM part to satisfy the part’s geometric constraints and to provide embodiment for oil encapsulation. The original component weighed 11.3 lb whereas the topologically optimized structure was 6.96 lbs, which is a 4.34 lb difference. When the missing aluminum material was replaced with a composite material, the part weighed approximately 8.66 lbs resulting in a 2.64 lb or 23% weight reduction from the traditionally manufactured part. These first phase efforts are deemed a success. A proposed second phase will explore the material and design requirements necessary to ensure a viable mechanical interface between the AM component and overmolding.

36 MATERIALS SCIENCE↗
DOE OSTI2017

Savannah River National Laboratory Collaborative Innovation Pilot Team - 17560

The Collaborative Innovation (COIN) program was established by the Savannah River National Laboratory (SRNL) in March 2016. The goal of the SRNL COIN program is to identify innovative options to significantly reduce program and project risks (improve safety, reduce schedule and cost) of high priority Department of Energy Environmental Management, National Nuclear Security Administration, and Nuclear Energy missions. The COIN Advisory Board selected as the target outcome of the first COIN effort a 50% improvement to the Savannah River Site (SRS) H-Canyon spent nuclear fuel (SNF) processing 'baseline,' or current plan, as defined in the SRS Nuclear Materials Planning Roadmap. A small team of SRNL and Savannah River Nuclear Solutions personnel with pertinent experience and expertise was co-located and largely sequestered for eight weeks to identify improvements to H-Canyon processing of SNF. Following the process defined in the SRNL COIN Charter, the COIN Pilot Team analyzed the baseline for processing SNF through H Canyon; generated alternative ideas; tested seemingly viable ideas by reaching out to other subject-matter experts; and identified options for consideration for implementation by the COIN Advisory Board. The COIN Pilot produced a number of important outcomes, including important lessons learned for subsequent COIN efforts. The two principal outcomes are these: 1. The COIN Pilot Team conducted a comprehensive examination of the individual unit operations, the integrated system, and external interfaces to produce a timeline of H-Canyon processing and sampling times that had not previously existed. The general timeline served as the baseline from which the Pilot Team identified processing improvements. In addition, the timeline has already been employed in other planning efforts. 2. The COIN Pilot Team determined that innovations to the H-Canyon Dissolving unit operation alone could increase the number of SNF bundles processed through H Canyon by the target of 50%, but with little margin for error. To ensure that the gains in throughput in the Dissolving unit operation would be maintained throughout the facility, the Pilot Team identified four additional improvements to create greater efficiency and flexibility in downstream H-Canyon unit operations. The COIN Pilot Team's innovations reduce the processing time of a single batch of SNF through H Canyon from about 70 days to about 50 days. This talk will review the COIN process and the results of the pilot of the process. (authors)

11 NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗
DOE OSTI2025

From tides to seasons: How cyclic tidal drivers and plant physiology interact to affect carbon cycling at the terrestrial-estuarine boundary (Final technical report)

Coastal ecosystems are among the most biologically and biogeochemically active and diverse systems on Earth. Because they act as important linkages between terrestrial ecosystems and the open ocean, their incorporation in Earth system models (ESMs) is critical to predict coastal and global responses to environmental changes. However, they vary greatly in the magnitude of tides and the volume and timing of freshwater input from land, making it challenging to model the major biogeochemical reactions that control productivity and greenhouse gas emissions across coastal terrestrial aquatic interfaces (TAIs). Our overall objective was to improve mechanistic process understanding and modeling of tidal wetland hydro-biogeochemistry in coastal TAIs. We established a new flux tower site (Ameriflux US-PLo) in the oligohaline part of the Parker River to continuously monitor ecosystem-scale carbon fluxes under temporally varying salinity conditions. The site is co-located with long-term monitoring plots of the Plum Island Ecosystems LTER project. We installed wells and redox sensors in the marsh interior and creek bank, established biomass monitoring plots and deployed novel optode sensors in both locations. We used this data to parameterize plant-mediated transport in PFLOTRAN and tested the impact of soil heterogeneity on porewater constituents and gas fluxes. We collected observations of root oxygen release with a novel planar optode system in the field. Flux data collected during the measurement period encompasses a large variation in salinity ranging from drought to record precipitation years. We developed a method to extract functional relationships from the flux data using artificial neural networks, identifying salinity thresholds for CH 4 fluxes. Finally, we are using the coupled ELM-PFLOTRAN model to test the impact of antecedent hydrological conditions on the salinity-CH 4 flux relationship. This grant contributed to the professional development of one postdoc, three research assistants and one graduate student. The sensor data has been shared with external collaborators.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2025

Development of a Robust Reference Electrode in Aggressive Chemical and Radiation Environments in the Hanford Waste Tanks

The Hanford site stores more than 200 million liters of radioactive and chemically hazardous wastes from the production of weapons materials. The wastes are stored in 177 underground carbon-steel storage tanks, separated between 149 single shell tanks (SSTs) and 28 double shell tanks (DSTs). The DSTs provide critical retrieval and interim storage before the waste is vitrified in the Waste Treatment and Isolation Plant (WTP). The tanks will need to remain in-service far beyond the initial 40-year design life, and effective corrosion control practices must remain in force to extend the tanks’ lifespans. This effort includes direct measurements of corrosion rate (e.g., ultrasonic measurements and corrosion coupons) and electrochemical processes (e.g., linear polarization measurements and open circuit potential measurements). The Hanford site began monitoring the corrosion potential in select DSTs in 2008. Of the 45 reference electrodes that have been installed, 29 have failed and 6 others provided unreliable results. DOE-EM is supporting a 3-year program to develop a chemical and radiation resistant reference electrode for application in the Hanford tanks. The first year of the program focused on understanding the failure mechanism for the reference electrodes and identification of candidate construction materials that would mitigate degradation of the electrodes in the waste environment. During the second year of the program, the objectives were to: 1) test candidate materials under simulated waste conditions, 2) design components that will extend the service life of the electrode, 3) fabricate materials for prototype reference electrodes, and 4) assemble prototype reference electrodes for accelerated testing. The reference electrode is constructed of four principal parts: 1) junction, 2) casing, 3) inner chamber backfill materials, and 4) the sensing wire. Principally, improvements of the junction, casing, and inner chamber backfill materials are being pursued. The junction material at the interface between the waste and the inner chamber of the reference electrode was identified as a critical component in the failure of the reference electrodes. Nine candidate replacement junction materials were tested under simulated waste conditions to evaluate permeation rate. These materials included a variety of polymeric and ceramic materials, some of which were 3-D printed. Thus far, porous polyvinylidene fluoride materials have performed satisfactorily and are being considered for prototype development. The commercial electrode casing materials in general have performed well. Additionally, 3-D printing of chemically and mechanically stable materials is being investigated as a means for further improvement in fabrication consistency. SRNL has also investigated altering the reference electrode design to extend the service life. The new design of the interior of the reference electrode casing creates a longer, more tortuous path between the junction material and the electrode sensing wire. A finite element model was used to optimize the design without adversely impacting the circuit resistance of the electrode during the measurements, thus preserving the measurement accuracy while enhancing the service life. The inner chamber back fill materials are also critical to the performance of the reference electrode. Materials that are resistant to intruding tank waste and provide a conductive path to the sensing wire were investigated. Gel and powder materials that are interspersed with a conductive chloride bearing material were tested for their influence on diffusion and electrode resistance. All the investigated materials and components will be assembled, with collaboration from commercial vendors, to fabricate the initial prototypes. Accelerated testing of the prototypes will be initiated in Year 2 of the program and will be completed in Year 3. A recommendation on the materials of construction and the design of the new robust reference electrode will be presented to the Hanford tank farm facility.

Sykes, Kiana [Savannah River National Laboratory (↗
DOE OSTI2023

Energy Characterization of the UMD Electron Accelerator

Multiple different groups at Los Alamos National Laboratory have a cited interest in understanding the effects of ionizing radiation in materials. Of especial interest to the ISR division is understanding the effects in materials that are used in the space environment, where radiation is omnipresent and impossible to fully shield from. Development is under way to simulate the effects of radiation damage in detectors and electronics, primarily with particle transport codes such as Geant4 and RAMPART, a code that provides a user friendly interface to Geant4. However, these simulations need benchmarking to experimental tests, some of which have been performed at a variety of small electron accelerator facilities. One of these facilities is the Linear Electron Accelerator at the University of Maryland Radiation Facilities. This facility can provide electron beams on the order of 100 mA delivered in tight macropulse bunches, which allows for experiments where the behavior of electronics is monitored as a function of pulse number. While the beam rates per macropulse of this accelerator is monitored during an experiment via a current pick-off connected to a large graphite beamstop, the energy distribution of this electron beam is not measured during the experiment and has not been well characterized. The energy distribution of the beam is pertinent for these types of experiments, since dose is directly related to energy deposited in a medium. Further, these experiments are performed in open air and sample placement in the room can dictate what dose rate they receive per macropulse. We have created simulated dosemaps for the UMD vault room, but these simulations assume a given energy of the beam, both for calculating the dose and to simulate how much the beam diverges in the air. There have been two attempts now to characterize this accelerator beam energy with a plate type spectrometer, including the most recent experiment earlier this year to quantify the beam energy distribution. These results will also be compared to a dosimetry experiment performed by collaborators at the UMD facility, the details of which are described in Reference. Understanding the electron beam energy is important for future experiments, because the energy directly impacts the dose and radiation damage given to a sample and is important for properly simulating the electron beam when comparing simulation to experiment.

43 PARTICLE ACCELERATORS↗
DOE OSTI2015

Pathosphere.org: pathogen detection and characterization through a web-based, open source informatics platform

The detection of pathogens in complex sample backgrounds has been revolutionized by wide access to next-generation sequencing (NGS) platforms. However, analytical methods to support NGS platforms are not as uniformly available. Pathosphere (found at Pathosphere.org) is a cloud - based open - sourced community tool that allows for communication, collaboration and sharing of NGS analytical tools and data amongst scientists working in academia, industry and government. The architecture allows for users to upload data and run available bioinformatics pipelines without the need for onsite processing hardware or technical support. The pathogen detection capabilities hosted on Pathosphere were tested by analyzing pathogen-containing samples sequenced by NGS with both spiked human samples as well as human and zoonotic host backgrounds. Pathosphere analytical pipelines developed by Edgewood Chemical Biological Center (ECBC) identified spiked pathogens within a common sample analyzed by 454, Ion Torrent, and Illumina sequencing platforms. ECBC pipelines also correctly identified pathogens in human samples containing arenavirus in addition to animal samples containing flavivirus and coronavirus. These analytical methods were limited in the detection of sequences with limited homology to previous annotations within NCBI databases, such as parvovirus. Utilizing the pipeline-hosting adaptability of Pathosphere, the analytical suite was supplemented by analytical pipelines designed by the United States Army Medical Research Institute of Infectious Diseases and Walter Reed Army Institute of Research (USAMRIID-WRAIR). These pipelines were implemented and detected parvovirus sequence in the sample that the ECBC iterative analysis previously failed to identify. By accurately detecting pathogens in a variety of samples, this work demonstrates the utility of Pathosphere and provides a platform for utilizing, modifying and creating pipelines for a variety of NGS technologies developed to detect pathogens in complex sample backgrounds. These results serve as an exhibition for the existing pipelines and web-based interface of Pathosphere as well as the plug-in adaptability that allows for integration of newer NGS analytical software as it becomes available.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2016

Collaborative Project: Understanding Climate Model Biases in Tropical Atlantic and Their Impact on Simulations of Extreme Climate Events

Recent studies have revealed that among all the tropical oceans, the tropical Atlantic has experienced the most pronounced warming trend over the 20th century. Many extreme climate events affecting the U.S., such as hurricanes, severe precipitation and drought events, are influenced by conditions in the Gulf of Mexico and the Atlantic Ocean. It is therefore imperative to have accurate simulations of the climatic mean and variability in the Atlantic region to be able to make credible projections of future climate change affecting the U.S. and other countries adjoining the Atlantic Ocean. Unfortunately, almost all global climate models exhibit large biases in their simulations of tropical Atlantic climate. The atmospheric convection simulation errors in the Amazon region and the associated errors in the trade wind simulations are hypothesized to be a leading cause of the tropical Atlantic biases in climate models. As global climate models have resolutions that are too coarse to resolve some of the atmospheric and oceanic processes responsible for the model biases, we propose to use a high-resolution coupled regional climate model (CRCM) framework to address the tropical bias issue. We propose to combine the expertise in tropical coupled atmosphere-ocean modeling at Texas A&M University (TAMU) and the coupled land-atmosphere modeling expertise at Pacific Northwest National Laboratory (PNNL) to develop a comprehensive CRCM for the Atlantic sector within a general and flexible modeling framework. The atmospheric component of the CRCM will be the NCAR WRF model and the oceanic component will be the Rutgers/UCLA ROMS. For the land component, we will use CLM modified at PNNL to include more detailed representations of vegetation and soil hydrology processes. The combined TAMU-PNNL CRCM model will be used to simulate the Atlantic climate, and the associated land-atmosphere-ocean interactions at a horizontal resolution of 9 km or finer. A particular focus of the model development effort will be to optimize the performance of WRF and ROMS over several thousand of cores by focusing on both the parallel communication libraries and the I/O interfaces, in order to achieve the sustained throughput needed to perform simulations on such fine resolution grids. The CRCM model will be developed within the framework of the Coupler (CPL7) software that is part of the NCAR Community Earth System Model (CESM). Through efforts at PNNL and within the community, WRF and CLM have already been coupled via CPL7. Using the flux coupler approach for the whole CRCM model will allow us to flexibly couple WRF, ROMS, and CLM with each model running on its own grid at different resolutions. In addition, this framework will allow us to easily port parameterizations between CESM and the CRCM, and potentially allow partial coupling between the CESM and the CRCM. TAMU and PNNL will contribute cooperatively to this research endeavor. The TAMU team led by Chang and Saravanan has considerable experience in studying atmosphere-ocean interactions within tropical Atlantic sector and will focus on modeling issues that relate to coupling WRF and ROMS. The PNNL team led by Leung has extensive expertise in atmosphere-land interaction and will be responsible for improving the land surface parameterization. Both teams will jointly work on integrating WRF-ROMS and WRF-CLM to couple WRF, ROMS, and CLM through CPL7. Montuoro of the TAMU Supercomputing Center will be responsible for improving the MPI and Parallel IO interfaces of the CRCM. Both teams will contribute to the design and execution of the proposed numerical experiments and jointly perform analysis of the numerical experiments.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2018

CRADA 376 Final Report Development of Protective Coatings for 1 kW Hot Zone

Pacific Northwest National Laboratory (PNNL) has extensive experience in the development, fabrication, and evaluation of surface treatments and protective coatings for metallic solid oxide fuel cell (SOFC) components. For example, modified (Mn,Co)3O4 spinel coatings and coating/metal interfaces have been shown to substantially improve oxidation resistance, electrical performance, and oxide scale adhesion of ferritic stainless steel interconnects in planar SOFC stacks. At the time of the establishment of this CRADA, Protonex Technology Corporation had been working in the field of SOFC development for over 12 years and had demonstrated more than 250 thermal cycles with a less than 15 minutes start time and more than 2000 hours of continuous operation on a 250W tubular solid oxide hot zone module as part of a program for the Office of the Secretary of Defense (OSD). An industrial version of the military system, denoted P200i, had been developed that was launched at the 2015 Fuel Cell Expo in Tokyo. Feedback during beta testing of this unit was very positive. However, Protonex recognized that to transition from military markets, the commercial system would require longer life time and higher power. Leveraging their novel thermal management strategy from the tubular hot zone that allowed for rapid and repeated thermal cycling, Protonex developed a planar 1kW module aimed at the industrial and commercial market. However, more robust interconnect coatings were needed to bring the system into the 1000+ hour life time requested by customers. Therefore, PNNL’s experience and technology were engaged to enable the 1kw system to transition from military applications to commercial and industrial applications. In this CRADA, PNNL teamed with Protonex to leverage PNNL’s expertise in protective coating techniques for solid oxide fuel cell (SOFC) applications. As the first step in the collaboration, protective spinel coatings were fabricated at PNNL onto ten AISI 440 stainless steel bus bars provided by Protonex. A precursor slurry containing spinel powder was applied to the steel surfaces via an ultrasonic spray process. The coated bars were then subjected to a reducing atmosphere heat treatment (i.e., heated to 850°C at 3°C/min in a hydrogen atmosphere and held at that temperature for five hours). Five of the bars were left in this reduced condition; the other five bars were subjected to an oxidizing heat treatment (i.e., heated to 1000°C at 3°C/min in air and held at that temperature for one hour). The bars were then sent to Protonex for testing. Subsequently, Protonex decided to discontinue their SOFC development activities, so they had no further interest in continuing the collaboration with PNNL, and the CRADA activities were terminated.

30 DIRECT ENERGY CONVERSION↗
DOE OSTI2016

Multiscale dynamics of reactive fronts in the subsurface

1. Brief summary of progress to date. Major Goals of the Project. Overreaching goals of the proposed activity are to develop an or- ganizing framework to describe nonlinear reactive transport in geologic systems over many length and time scales, and corresponding physics-based adaptive multi-scale hybrid models. We will also provide computational tools for robust uncertainty quantification in hybrid simulations. Major Activities of the Project. The major activities in this reporting period have focused on developing a time-averaging framework for ADR transport (Task 1) and global diagnosis criteria for spatio-temporal algorithm refinement (Task 2), as well as numerical validation and verification of the analytical approaches developed. The main activities are as follows: (a) We use homogenization theory to perform a spatio-temporal upscaling of pore-scale advection- diffusion equation in a periodic porous medium in the presence of fluctuating boundary conditions on some parts of the boundary and nonlinear chemical reaction on the solid-liquid interface and we investigate the constraints under which the macroscopic equation gives an accurate explanation of the underlying physics at the pore scale. We demonstrate that the dynamics at the continuum scale is strongly influenced by the interplay between signal frequency at the boundary and transport processes at the pore level. Furthermore, we show that by choosing appropriate scaling factors, a homogenized equation along with expressions for the effective coefficients reliably describe the concentration of solute at the length and time scales vastly different from physically robust micro-scale provided that some specific scale separation constraints are met. Our analysis proves that if the reaction rate or advection at the micro-scale are large, the effectiveness of the homogenized model is impeded. (b) We test numerically the conditions derived theoretically for advective-diffusive and reactive trans- port in a fracture with planar walls subject to temporally oscillating Dirichlet boundary conditions. The numerical analysis confirms the theoretical predictions. Significant Results. Two paper are in preparation. 2. Description of work yet to be accomplished The Tasks yet to be accomplished are listed below: (a) Quantify the impact of uncertainty in wall geometry of planar fractures on predictions hybrids of ARD transport (b) Develop coupling conditions for time hybridzation (c) Quantify the impact of uncertainty in pore geometry on predictions of hybrids of ARD transport in porous media, i.e. develop stochastic hybrid models (d) Use the hybrids combined with X-Ray tomographic images of pore scale structure (from Dr. Gouze, see letter of collaboration) to model dynamic changes in porosity/permeability

42 ENGINEERING↗
DOE OSTI2019

Engineering Precisely Controlled Negative and Zero Thermal Expansion Behaviors in Metal-Organic Frameworks

Positive thermal expansion can cause significant stress or even catastrophic device failure in applications where materials are placed in confined environments. At material interfaces such as coatings, thermal expansion effects can also lead to cracking and peeling behavior. The ability to impart controlled thermal expansion properties in an array of designs via additive manufacturing technologies would mitigate such problems and bring significant value to various materials science and engineering challenges. Negative thermal expansion materials are of interest for composite material applications whereby they can compensate for the behavior of a positive thermal expansion matrix. This Truman Fellowship LDRD research project presents complimentary experimental and molecular modeling results towards the fundamental understanding and development of metal-organic framework (MOF) materials with controlled thermal expansion properties. Design strategies for imparting precisely tailored negative, zero, and positive thermal expansion regimes in MOFs are studied and the implications of these design strategies for the use of MOFs as an emergent negative thermal expansion material class are examined. Challenges towards exploiting this nanoscale behavior at length scales relevant to composite material systems are introduced. ACKNOWLEDGEMENTS I will be forever grateful to the Truman Fellowship Selection Committee for providing me with the opportunity to pursue this research project. The unique opportunity to carry out this exciting scientific research with all of the resources and support that Sandia has to offer has been a truly rewarding experience. I would like to especially thank Yolanda Moreno for her endless assistance throughout my time as a Truman Fellow. It is hard to imagine a more supportive and stimulating scientific environment to carry out this research. I would also like to thank all of my colleagues and the individuals that have collaborated with me throughout this Fellowship, both internal and external to Sandia. Many of you appear as co-authors on the publications resulting from this LDRD, including especially fruitful collaborations with researchers at the Georgia Institute of Technology and the University of Amsterdam. I cannot express enough my gratitude for the significant role that you all played in shaping my educational experience and the success during my time at Sandia as a Truman Fellow.

36 MATERIALS SCIENCE↗
DOE OSTI2016

Plant model of KIPT neutron source facility simulator

Argonne National Laboratory (ANL) of the United States and Kharkov Institute of Physics and Technology (KIPT) of Ukraine are collaborating on constructing a neutron source facility at KIPT, Kharkov, Ukraine. The facility has 100-kW electron beam driving a subcritical assembly (SCA). The electron beam interacts with a natural uranium target or a tungsten target to generate neutrons, and deposits its power in the target zone. The total fission power generated in SCA is about 300 kW. Two primary cooling loops are designed to remove 100-kW and 300-kW from the target zone and the SCA, respectively. A secondary cooling system is coupled with the primary cooling system to dispose of the generated heat outside the facility buildings to the atmosphere. In addition, the electron accelerator has a low efficiency for generating the electron beam, which uses another secondary cooling loop to remove the generated heat from the accelerator primary cooling loop. One of the main functions the KIPT neutron source facility is to train young nuclear specialists; therefore, ANL has developed the KIPT Neutron Source Facility Simulator for this function. In this simulator, a Plant Control System and a Plant Protection System were developed to perform proper control and to provide automatic protection against unsafe and improper operation of the facility during the steady-state and the transient states using a facility plant model. This report focuses on describing the physics of the plant model and provides several test cases to demonstrate its capabilities. The plant facility model uses the PYTHON script language. It is consistent with the computer language of the plant control system. It is easy to integrate with the simulator without an additional interface, and it is able to simulate the transients of the cooling systems with system control variables changing on real-time.

43 PARTICLE ACCELERATORS↗
DOE OSTI2016

Institute for Sustained Performance, Energy, and Resilience (SuPER)

The University of Tennessee (UTK) and University of Texas at El Paso (UTEP) partnership supported the three main thrusts of the SUPER project---performance, energy, and resilience. The UTK-UTEP effort thus helped advance the main goal of SUPER, which was to ensure that DOE's computational scientists can successfully exploit the emerging generation of high performance computing (HPC) systems. This goal is being met by providing application scientists with strategies and tools to productively maximize performance, conserve energy, and attain resilience. The primary vehicle through which UTK provided performance measurement support to SUPER and the larger HPC community is the Performance Application Programming Interface (PAPI). PAPI is an ongoing project that provides a consistent interface and methodology for collecting hardware performance information from various hardware and software components, including most major CPUs, GPUs and accelerators, interconnects, I/O systems, and power interfaces, as well as virtual cloud environments. The PAPI software is widely used for performance modeling of scientific and engineering applications---for example, the HOMME (High Order Methods Modeling Environment) climate code, and the GAMESS and NWChem computational chemistry codes---on DOE supercomputers. PAPI is widely deployed as middleware for use by higher-level profiling, tracing, and sampling tools (e.g., CrayPat, HPCToolkit, Scalasca, Score-P, TAU, Vampir, PerfExpert), making it the de facto standard for hardware counter analysis. PAPI has established itself as fundamental software infrastructure in every application domain (spanning academia, government, and industry), where improving performance can be mission critical. Ultimately, as more application scientists migrate their applications to HPC platforms, they will benefit from the extended capabilities this grant brought to PAPI to analyze and optimize performance in these environments, whether they use PAPI directly, or via third-party performance tools. Capabilities added to PAPI through this grant include support for new architectures such as the lastest GPU and Xeon Phi accelerators, and advanced power measurement and management features. Another important topic for the UTK team was providing support for a rich ecosystem of different fault management strategies in the context of parallel computing. Our long term efforts have been oriented toward proposing flexible strategies and providing building boxes that application developers can use to build the most efficient fault management technique for their application. These efforts span across the entire software spectrum, from theoretical models of existing strategies to easily assess their performance, to algorithmic modifications to take advantage of specific mathematical properties for data redundancy and to extensions to widely used programming paradigms to empower the application developers to deal with all types of faults. We have also continued our tight collaborations with users to help them adopt these technologies to ensure their application always deliver meaningful scientific data. Large supercomputer systems are becoming more and more power and energy constrained, and future systems and applications running on them will need to be optimized to run under power caps and/or minimize energy consumption. The UTEP team contributed to the SUPER energy thrust by developing power modeling methodologies and investigating power management strategies. Scalability modeling results showed that some applications can scale better with respect to an increasing power budget than with respect to only the number of processors. Power management, in particular shifting power to processors on the critical path of an application execution, can reduce perturbation due to system noise and other sources of runtime variability, which are growing problems on large-scale power-constrained computer systems.

42 ENGINEERING↗
DOE OSTI2024

Innovating the next generation of commercial smart building software

Nearly 30% of commercial building energy use is wasted due to equipment faults and HVAC controls problems. The result is increased emissions, compromised comfort and productivity, and less reliable coordination of building power needs with a clean grid. The energy impact alone represents $17 billion in potential savings. Today’s smart building software provides a robust solution to address these operational deficiencies. Energy management and information systems (EMIS) are saving up to 9% on average, with two-year paybacks. They are being incorporated into energy management processes, commissioning services, and utility programs. As effective as they are, two barriers prevent even deeper benefits; limited personnel to fix problems once they are identified, and the expense and time to manually implement changes in control systems. In partnership with the research community, the EMIS industry is developing new capabilities to overcome these barriers. Moving beyond siloed products for either fault detection and diagnostics, or optimal control, these new capabilities empower users to not only automatically identify faults, but also to push corrective action, and control improvements to their buildings. In this paper, several areas for enhancements are documented: ‘one-time’ correction of faults such as setpoints, schedules, and economizer lockouts; short-term active testing for automated proportional integral derivative (PID) loop tuning and functional testing; and continuous supervisory control for demand flexibility and year-round efficiency. Results are presented from a pair of partner implementations out of a dozen providers integrating these enhancements into their products, including field tests from across the country, and insights into operator acceptance and integration into operations and maintenance practices.

Casillas, Armando↗