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All sourcesNASA NTRSDOE OSTI
DOE OSTI2023

Final Report DE-FE0031785 Mohsen Ahmadian, Ph.D. Demonstration of Proof of Concept of a Multiphysics Approach for Real-Time Remote Monitoring of Dynamic Changes in Pressure and Salinity in Hydraulically Fractured Networks

Hydraulic fracturing has evolved into a multistep process with varying flow rates, carrier fluids (e.g., gel or slickwater), proppant loadings, and proppant grain sizes. As a result, primary recovery from a hydraulically fractured tight-oil reservoir is often a tiny fraction of the original oil in place, ranging between 5 and 10%. As stated in the FOA1990, “part of this problem is due to the inability of current well completion processes to effectively stimulate the entire reservoir volume in contact with the wellbore. Innovative technologies are needed that can help improve the effectiveness of reservoir completion methods, maximize stimulated reservoir volumes, and optimize recovery over the entire producing life span of a well”. We first need to enhance the current fracture diagnostic techniques to improve a well-completion design. However, detecting and delineating a subsurface hydraulic fracture is extremely difficult because the induced fracture network is only fractionally propped, and these propped fractures are generally very thin. Microseismic and tiltmeter monitoring techniques can provide information on the fracture extent but provide little or no information on the movement and final distribution of proppant or production fluids. On the other hand, electromagnetic (EM) imaging has shown the capability to monitor proppant distribution throughout the fracture area, especially in the presence of Electrically Active Proppants (EAPs). A previous EM survey of hydraulic fracturing at the Devine Fracture Pilot Site (DFPS) and subsequent EM code developments demonstrated this survey as a robust technique to remotely interrogate the extent of the EAP-filled hydraulic fracture during its propagation. The objectives of the project were threefold: (1) to capitalize on the material properties of an EAP to demonstrate remote monitoring of relative changes in pressure, pressure, and flow that are commonly encountered during production from a hydraulically fractured reservoir; (2) to evaluate EM imaging tools, to achieve Objective 1 in near real-time; and (3) to develop a multi-physics joint inversion approach to precisely predict flow patterns and physiochemical changes within an EAP-filled fracture network. This research project was built upon our previous work at the Devine Test Site managed by the Bureau of Economic Geology (BEG) at The University of Texas at Austin (UT-Austin). It also leveraged a significant investment from the Advanced Energy Consortium (AEC) to address the DOE's interest in subsurface flow, containment, and characterization by multiple signals. This three-year and three-month project succeeded in demonstrating the feasibility of a real-time dynamic fluid flow mapping technique at Technology Readiness Level 5 (TRL5) by utilizing a commercially available surface-based Controlled-Source Electromagnetic (CSEM) method (Objectives 1, 2). We demonstrated that injections into an EAP-filled fracture could be successfully coupled with real-time electric field measurements on the surface, leading to remote monitoring of dynamic changes within the EAP-filled fracture. Furthermore, the observed electric field in our study is influenced by bottomhole pressure, flow rate, and salinity, which is demonstrated by comparing these parameters with the electrical field potentials. EM simulations solely based on assumptions of fracture conductivity changes during injection did not reproduce the whole measured electric field magnitudes. Preliminary estimates showed that including Streaming Potential (SP) in our geophysical model is likely needed to reduce the simulation misfit.

02 PETROLEUM↗
DOE OSTI2017

Endomembrane Cation Transporters and Membrane Trafficking

Multicellular, as well as unicellular, organisms have evolved mechanisms to regulate ion and pH homeostasis in response to developmental cues and to a changing environment. The working hypothesis is that the balance of fluxes mediated by diverse transporters at the plasma membrane and in subcellular organelles determines ionic cellular distribution, which is critical for maintenance of membrane potential, pH control, osmolality, transport of nutrients, and protein activity. An emerging theme in plant cell biology is that cells respond and adapt to diverse cues through changes of the dynamic endomembrane system. Yet we know very little about the transporters that might influence the operation of the secretory system in plants. Here we focus on transporters that influence alkali cation and pH homeostasis, mainly in the endomembrane/ secretory system. The endomembrane system of eukaryote cells serves several major functions: i) sort cargo (e.g. enzymes, transporters or receptors) to specific destinations, ii) modulate the protein and lipid composition of membrane domains through remodeling, and iii) determine and alter the properties of the cell wall through synthesis and remodeling. We had uncovered a novel family of predicted cation/H + exchangers (CHX) and K + efflux antiporters (KEA) that are prevalent in higher plants, but rare in metazoans. We combined phylogenetic and transcriptomic analyses with molecular genetic, cell biological and biochemical studies, and have published the first reports on functions of plant CHXs and KEAs. CHX studied to date act at the endomembrane system where their actions are distinct from the better-studied NHX (Na/K-H + exchangers). Arabidopsis thaliana CHX20 in guard cells modulate stomatal opening, and thus is significant for vegetative survival. Other CHXs ensure reproductive success on dry land, as they participate in organizing pollen walls, targeting of pollen tubes to the ovule or promoting fertilization. Based on localization and mutant analyses, we conclude that CHXs modulate the ion balance, pH or both in micro-regions of endoplasmic reticulum, endosomes and prevacuolar compartment (PVC), and so influence membrane trafficking and signaling resulting in proper osmoregulation in guard cells and seed formation. We also demonstrated for the first time that AtKEA2 associates with chloroplasts, especially at the two poles of developing plastids. These results show that AtKEA1 and AtKEA2 transporters in specific microdomains of the inner envelope link local osmotic, ionic, and pH homeostasis to plastid division and thylakoid membrane formation. The first 3-D structure model of AtCHX was generated, and architecture-directed mutagenesis identified critical residues of the transport core giving insights to the transport mode of this family. Thus we have revealed for the first time crucial roles of an unknown K + /H + transport family on plant growth (KEA), gas exchange, pollen cell wall, and different phases of reproduction (CHXs). The dynamic endomembrane of plant cells is integral to cytokinesis, cell expansion, defense, and cell wall formation, thus these studies are directly relevant to the mission of the Department of Energy and to a better understanding of determinants for enhancing plant biomass and plant tolerance to abiotic stress.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2023

Theory and Simulation of Ultrafast Multidimensional Nonlinear X-ray Spectroscopy of Molecules (Final Report)

Emerging X-ray free electron laser (XFEL) beam sources offer new types of probes of matter with unprecedented spatial and temporal resolutions. These experimental advances must be met by robust theoretical and computational tools that provide predictive modeling capacity of the underlining electronic and structural dynamics. The latter will be essential for the design of sophisticated multi-pulse experiments and for their interpretation. The proposed research effort will focus on developing cutting- edge simulation tools for nonlinear multidimensional X-ray/optical spectroscopies and aims to address key questions in Priority Research Opportunities 1 (Probing and controlling electron motion within a molecule) and 3 (Capturing rare events and intermediate states in the transformation of matter) as mentioned in the BES Roundtable Report “Opportunities for Basic Research at the Frontiers of XFEL Ultrafast Science”. XFEL multidimensional nonlinear techniques, which combine sequences of X-ray and possibly optical pulses, provide a unique experimental toolbox for probing the dynamics of core and valence electronic excitations, as well as material structure. Predictive modeling of these dynamical processes requires the combination of analytical theory for nonlinear interactions of light and matter, robust quantum-chemical methodologies for the accurate description of electronic structure of various materials, and multiscale ab initio electron and nuclear dynamics techniques operating beyond Born-Oppenheimer approximation. These challenges will be addressed with three research thrusts (i) Develop and implement theoretical apparatus for modeling a broad range of multidimensional spectroscopic techniques enabled by present and upcoming XFEL facilities. This thrust also includes the incorporation of a computational module in the DOE supported open-source NWChem computational chemistry package as well as the development of other open-source codes ready for dissemination across a broad user base; (ii) Propose and design new multi-pulse experiments that make use of the capabilities of the incoming LCLS-II facility; (iii) Perform selected applications to specific molecular systems that can be carried out at LCLS-II and demonstrate how these X-ray sources may be used to study nonadiabatic dynamics through conical interactions, electronic correlations in multi-core excitons, and charge transfer/energy transfer processes. The proposed research will be carried out by a multi-disciplinary four-institution research team which combines academia and national laboratories and spans the broad and necessary expertise in theoretical spectroscopy, nonlinear optics, quantum chemistry, molecular non-adiabatic dynamics and code development. The work will be performed in a highly interactive team environment with junior researchers shared between institutions thus cementing cross- disciplinary interactions. The developed simulation tools will be immediately deployed for XFEL facility users, both experimentalists and theorists, via freely distributed codes and databases. Altogether, this project will facilitate establishing XFEL-based multidimensional spectroscopies as a novel diagnostic tool for monitoring electronic and structural dynamics in molecular materials.

74 ATOMIC AND MOLECULAR PHYSICS↗
DOE OSTI2023

Predictive performance of multi-model ensemble forecasts of COVID-19 across European nations

Background: Short-term forecasts of infectious disease burden can contribute to situational awareness and aid capacity planning. Based on best practice in other fields and recent insights in infectious disease epidemiology, one can maximise the predictive performance of such forecasts if multiple models are combined into an ensemble. Here, we report on the performance of ensembles in predicting COVID-19 cases and deaths across Europe between 08 March 2021 and 07 March 2022. Methods: We used open-source tools to develop a public European COVID-19 Forecast Hub. We invited groups globally to contribute weekly forecasts for COVID-19 cases and deaths reported by a standardised source for 32 countries over the next 1–4 weeks. Teams submitted forecasts from March 2021 using standardised quantiles of the predictive distribution. Each week we created an ensemble forecast, where each predictive quantile was calculated as the equally-weighted average (initially the mean and then from 26th July the median) of all individual models’ predictive quantiles. We measured the performance of each model using the relative Weighted Interval Score (WIS), comparing models’ forecast accuracy relative to all other models. We retrospectively explored alternative methods for ensemble forecasts, including weighted averages based on models’ past predictive performance. Results: Over 52 weeks, we collected forecasts from 48 unique models. We evaluated 29 models’ forecast scores in comparison to the ensemble model. We found a weekly ensemble had a consistently strong performance across countries over time. Across all horizons and locations, the ensemble performed better on relative WIS than 83% of participating models’ forecasts of incident cases (with a total N=886 predictions from 23 unique models), and 91% of participating models’ forecasts of deaths (N=763 predictions from 20 models). Across a 1–4 week time horizon, ensemble performance declined with longer forecast periods when forecasting cases, but remained stable over 4 weeks for incident death forecasts. In every forecast across 32 countries, the ensemble outperformed most contributing models when forecasting either cases or deaths, frequently outperforming all of its individual component models. Among several choices of ensemble methods we found that the most influential and best choice was to use a median average of models instead of using the mean, regardless of methods of weighting component forecast models. Conclusions: Our results support the use of combining forecasts from individual models into an ensemble in order to improve predictive performance across epidemiological targets and populations during infectious disease epidemics. Our findings further suggest that median ensemble methods yield better predictive performance more than ones based on means. Our findings also highlight that forecast consumers should place more weight on incident death forecasts than incident case forecasts at forecast horizons greater than 2 weeks. Funding: AA, BH, BL, LWa, MMa, PP, SV funded by National Institutes of Health (NIH) Grant 1R01GM109718, NSF BIG DATA Grant IIS-1633028, NSF Grant No.: OAC-1916805, NSF Expeditions in Computing Grant CCF-1918656, CCF-1917819, NSF RAPID CNS-2028004, NSF RAPID OAC-2027541, US Centers for Disease Control and Prevention 75D30119C05935, a grant from Google, University of Virginia Strategic Investment Fund award number SIF160, Defense Threat Reduction Agency (DTRA) under Contract No. HDTRA1-19-D-0007, and respectively Virginia Dept of Health Grant VDH-21-501-0141, VDH-21-501-0143, VDH-21-501-0147, VDH-21-501-0145, VDH-21-501-0146, VDH-21-501-0142, VDH-21-501-0148. AF, AMa, GL funded by SMIGE - Modelli statistici inferenziali per governare l'epidemia, FISR 2020-Covid-19 I Fase, FISR2020IP-00156, Codice Progetto: PRJ-0695. AM, BK, FD, FR, JK, JN, JZ, KN, MG, MR, MS, RB funded by Ministry of Science and Higher Education of Poland with grant 28/WFSN/2021 to the University of Warsaw. BRe, CPe, JLAz funded by Ministerio de Sanidad/ISCIII. BT, PG funded by PERISCOPE European H2020 project, contract number 101016233. CP, DL, EA, MC, SA funded by European Commission - Directorate-General for Communications Networks, Content and Technology through the contract LC-01485746, and Ministerio de Ciencia, Innovacion y Universidades and FEDER, with the project PGC2018-095456-B-I00. DE., MGu funded by Spanish Ministry of Health / REACT-UE (FEDER). DO, GF, IMi, LC funded by Laboratory Directed Research and Development program of Los Alamos National Laboratory (LANL) under project number 20200700ER. DS, ELR, GG, NGR, NW, YW funded by National Institutes of General Medical Sciences (R35GM119582; the content is solely the responsibility of the authors and does not necessarily represent the official views of NIGMS or the National Institutes of Health). FB, FP funded by InPresa, Lombardy Region, Italy. HG, KS funded by European Centre for Disease Prevention and Control. IV funded by Agencia de Qualitat i Avaluacio Sanitaries de Catalunya (AQuAS) through contract 2021-021OE. JDe, SMo, VP funded by Netzwerk Universitatsmedizin (NUM) project egePan (01KX2021). JPB, SH, TH funded by Federal Ministry of Education and Research (BMBF; grant 05M18SIA). KH, MSc, YKh funded by Project SaxoCOV, funded by the German Free State of Saxony. Presentation of data, model results and simulations also funded by the NFDI4Health Task Force COVID-19 ( https://www.nfdi4health.de/task-force-covid-19-2 ) within the framework of a DFG-project (LO-342/17-1). LP, VE funded by Mathematical and Statistical modelling project (MUNI/A/1615/2020), Online platform for real-time monitoring, analysis and management of epidemic situations (MUNI/11/02202001/2020); VE also supported by RECETOX research infrastructure (Ministry of Education, Youth and Sports of the Czech Republic: LM2018121), the CETOCOEN EXCELLENCE (CZ.02.1.01/0.0/0.0/17-043/0009632), RECETOX RI project (CZ.02.1.01/0.0/0.0/16-013/0001761). NIB funded by Health Protection Research Unit (grant code NIHR200908). SAb, SF funded by Wellcome Trust (210758/Z/18/Z).

60 APPLIED LIFE SCIENCES↗
DOE OSTI2012

Laboratory and Lysimeter Experimentation and Transport Modeling of Neptunium and Strontium in Savannah River Site Sediments

The Savannah River Site (SRS) conducts performance assessment (PA) calculations to determine the appropriate amount of low-level radiological waste that can be safely disposed on site. Parameters are included in these calculations that account for the interaction between the immobile solid phase and the mobile aqueous phase. These parameters are either the distribution coefficient (K$_{d}$ value) or the apparent solubility value (K$_{sp}$). These parameters are readily found in the literature and are used throughout the DOE complex. One shortcoming of K$_{d}$ values is that they are only applicable to a given set of solid and aqueous phase conditions. Therefore, a given radionuclide may have several K$_{d}$ values as it moves between formations and comes into contact with different solids and different aqueous phases. It is expected that the K$_{d}$ construct will be appropriate to use for a majority of the PA and for a majority of the radionuclides. However, semi-mechanistic models would be more representative in isolated cases where the chemistry is especially transitory or the radionuclide chemistry is especially complex, bringing to bear multiple species of varying sorption tendencies to the sediment. Semi-mechanistic models explicitly accommodate the dependency of K$_{d}$ values, or other sorption parameters, on contaminant concentration, competing ion concentrations, pH-dependent surface charge on the adsorbent, and solute species distribution. Incorporating semi-mechanistic concepts into geochemical models is desirable to make the models more robust and technically defensible. Furthermore, these alternative models could be used to augment or validate a K$_{d}$-based DOE Order 435.1 Performance Assessment. The objectives of this study were to: 1) develop a quantitative thermodynamically-based model for neptunium sorption to SRS sediments, and 2) determine a sorption constant from an SRS 11-year lysimeter study. The modeling studies were conducted with existing data sets. The first data set used laboratory generated Np sorption data as a function of concentration (three orders of magnitude) and as a function of pH (four orders of magnitude of proton concentration). In this modeling exercise, a very simple solution was identified by assuming that all sorption occurred only to the iron oxides in the sediment and that all the added NpO$_{4}$$^{-}$ remained in the oxidized state and was not reduced to the Np(IV) state (as occurs rapidly with Pu(V)). With rather limited input data, very good agreement between experimental and modeling results was observed. This modeling approach would be easy to add to the PA with little additional data requirements. This model would be useful in a system where pH is expected to change greatly, such as directly beneath a grout or concrete structure. The second model discussed in the report was to derive strontium K$_{d}$ values from data collected in an 11-year-old field transport study. In this controlled lysimeter study, a sensitivity analysis was conducted of hydrological and chemical processes that influence contaminant transport, including diffusion coefficients, seepage velocity, and K$_{d}$ value. The best overall K$_{d}$ derived from the model fit to the data was 32 L kg$^{-1}$, which was the same value that was previously measured in traditional laboratory batch sorption studies. This was an unexpected result given the differences in experimental conditions between the batch test and the lysimeter flow through test, in particular the differences between strontium adsorption and desorption processes occurring in the latter test and not in the former. There were some trends in the lysimeter strontium data that were not predicted by the K$_{d}$ model, which suggest that other geochemical processes are likely also controlling strontium transport. Strontium release and cation exchange are being evaluated. These results suggest that future modeling efforts (e.g., PAs) could be improved by employing a more robust semi-empirical modeling approach to transient or complex conditions.

12 MANAGEMENT OF RADIOACTIVE AND NON-RADIOACTIVE W↗
DOE OSTI2019

Solar Resource Calibration, Measurement, and Dissemination: Final Report FY 2016-FY 2018

The Solar Resource Calibration, Measurement, and Dissemination project supports the U.S. Department of Energy's Solar Energy Technologies Office (SETO) initiative to make solar energy cost-competitive with other forms of electricity by improving the tools and methods to measure and model solar radiation and therefore reduce uncertainty in predicting solar output and improve the bankability of solar projects. This project has three tasks that conduct research on advancing solar resource measurements and modeling: Task 1: Applied solar Radiation Measurements. Task 2: National Solar Radiation Data Base (NSRDB). Task 3: Knowledge Sharing. The National Renewable Energy Laboratory's (NREL's) Solar Radiation Research Laboratory (SRRL) activities ensure traceable solar measurements throughout the United States that are essential for project feasibility, due diligence, financing, and plant operations. The SRRL houses NREL's Baseline Measurement System (BMS), which provides a platform for improving the accuracy of solar measurements through research to improve the calibration and characterization of instruments and enable the development of new measurement technology and standards. The platform contains a variety of instruments measuring solar radiation and other meteorological parameters. Following best practices, BMS instruments are calibrated to ensure traceability to the World Radiometric Reference in compliance with ISO/IEC 17025 accreditation requirements. The BMS data sets are quality-controlled and made publicly available through the Measurement and Instrumentation Data Center website. The NSRDB is the most accessed public database of solar irradiance and associated weather parameters for use in energy modeling. It supports SETO's goals of reducing barriers to high penetrations of solar technologies by providing easy access to high-quality, foundational data essential for innovative product development and downstream modeling through the NSRDB website. Data are currently available for the contiguous United States and beyond for 20 years covering 1998-2017. The Physical Solar Model (PSM) that underpins the current NSRDB data sets is a unique physics-based model that has been developed at NREL and has opened the door to the use of next-generation satellite data sets for solar resource assessment and forecasting. Through the American Society for Testing Materials (ASTM) International and other international standards organizations, NREL continues to provide leadership in the development of standards that are relevant to the measurement and modeling of solar radiation for solar energy applications. Standards developed cover the calibration method of pyrheliometers (direct normal irradiance measurements), pyranometers (global horizontal irradiance measurements), spectroradiometers, ultraviolet radiometers, correct field deployment of these instruments, spectral distribution reference tables for photovoltaic modeling, and transfer of indoor calibrations. Further, NREL leads the International Energy Agency (IEA) Photovoltaic Power Systems Programme Task 16: Subtask 1, which focuses on the evaluation of current and emerging resource assessment methodologies. NREL and the IEA updated the Best Practices Handbook for the Collection and Use of Solar Resource Data for Solar Energy Applications, which is widely used by the solar industry.

14 SOLAR ENERGY↗
DOE OSTI2016

Apparent Monte Carlo Source Convergence Problem with BWR Fuel Depleted with Partial Control Blade Insertion

Oak Ridge National Laboratory (ORNL) and the US Nuclear Regulatory Commission (NRC) have initiated a multiyear project to investigate application of burnup credit (BUC) to boiling-water reactor (BWR) fuel in storage and transportation casks and spent fuel pools (SFPs). Ideally, a single combination of all operating parameters including moderator density and axial burnup profiles, control blade exposure, and others can be identified to allow a simple, bounding approach to BWR BUC. One aspect of this investigation involves examining the effect of control blade insertion during operation on discharged assembly reactivity. In the course of these calculations, an apparent source convergence problem was discovered for fuel that has experienced partial blade insertion for the entire lifetime of the assembly. The source convergence problem appears not to impact k{sub eff}, but it manifests in predictions of the axial fission density profile. This phenomenon is of interest in identifying areas of concern with BWR BUC since it has not been studied as thoroughly as BUC for pressurized-water (PWR) reactor fuel. There may also be interest in this configuration for further study of a realistic source Monte Carlo convergence problem as opposed to some earlier manufactured source convergence problems through careful selection of initial conditions. This summary presents the depletion conditions used to generate the problem, a description of the models, a background based on well-behaved calculations, the identification of the problem, and attempts made to resolve the problem. Only a brief description of the depletion conditions and models is possible within the limited scope of this summary. Finally, conclusions are presented. This summary identifies a source convergence problem in the process of investigating BUC for BWR spent fuel. The depletion scenario which created the depleted fuel and burnable absorber compositions included a control blade inserted in the bottom 14 nodes throughout the entire depletion. This insertion is slightly over half the length of the assembly, and it appears to create two regions of nearly equal reactivity. As expected, one region is near the top of the assembly, and the other region is near the middle of the assembly. This node includes significant {sup 239}Pu generation as a result of rodded operation, but it is also the top node of the full lattice zone. While the calculated k{sub eff} values appear to be statistically equivalent, the axial neutron production profile varies significantly among independent simulations of the same model. A range of standard approaches has been used to attempt to resolve the source convergence problem and determine the true axial neutron production profile. This profile is of interest in cask criticality safety analysis because it influences the interaction among assemblies loaded in the cask. The forthcoming SCALE 6.2 release will include source convergence testing based on Shannon entropy, which may assist in identifying these types of problems in the future. It should be noted that this source convergence problem results from the depletion conditions and the final distribution of fissile and absorber material within the discharged fuel assembly. The results, while entirely generated within the SCALE code system, are representative of any Monte Carlo program attempting to calculate k{sub eff} for such a system. The most important conclusion of this work is that the BUC criticality safety community must be aware of the potential for this type of source convergence problem. Analysts must approach such partially rodded scenarios with caution and critically examine the results. Fortunately, it is extremely unlikely that BWR assemblies would experience the bladed operation necessary to create this particular source convergence problem. These results may also have some bearing on the analysis of PWR BUC for new plant designs such as AP1000 that incorporate significant rodded operations. In a broader context, the source convergence problem identified here could have been magnified if it had occurred in a Monte Carlo depletion simulation. It may be possible to identify this type of problem in a depletion calculation by comparing the apparently converged fluxes between steps to ensure that no oscillations or other serious shifts are occurring. The depletion calculations performed in this work were performed with a two-dimensional deterministic code and are therefore not subject to this problem. These results may also raise questions about the validity of 2D depletion models with extruded geometry in the 3D k{sub eff} calculation. (authors)

11 NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗
DOE OSTI2022

Distributed Real-time Plume Monitoring for Deep Sea Mineral Extraction​

In the emerging industry of deep-sea mining for minerals and deposits (e.g. polymetallic nodules for nickel, cobalt, copper, and manganese), more data is required to understand the effects of sediment plume generation and predict the distribution of disturbed sediment. There are two main sources of plume generation, the first being at the active mining site where the “collector” directly removes the top layer of the sea floor. The other is the “midwater plume” consisting of unwanted sediment that was collected during extraction that is pumped back into the aphotic zone. The vast majority of plume generation is caused by the collector, causing detrimental and long-lasting impacts on seafloor ecosystems due to the lack of wave activity or strong currents at the sea floor. Therefore, it is crucial to invest in the infrastructure to support the study and constant monitoring over a large area of the sea floor where plume generation is present. Due to the limited number of usable channels and power requirements, current subsea wireless communications technologies are not well suited to instrumenting the large areas of the sea floor needed to monitor plume migration. The scope of this effort is to transition experimental demonstrations of high-bandwidth, full-duplex scalable underwater laser communications to the seafloor in an open ocean environment. Specifically tackling challenges associated with the dynamic nature of the subsea world, including but not limited to, deployment logistics, sustainability, and range. The goal is to enable the internet of underwater things for deep sea industries by broadening the capabilities of subsea communications. By using high-precision laser transmitters, many of the challenges current subsea optical systems face can be circumvented, such as power consumption, interference, and bandwidth limitations. This approach lends itself to wireless interlinking multi-node networks, in series or parallel, facilitating the implementation of a wide array of sensor types. This interlinking allows all the data gathered from the network to be processed through a single hardline uplink to the surface, lowering the complexity required for near real-time data processing. Additionally, the laser control systems produce metadata that can be used to help characterize the water column between the nodes. Combining data from various sensors such as turbidity, temperature, current velocity with metadata such as beam attenuation and deflection can produce a high-resolution model of sea floor conditions around an active mining zone. The resulting near real-time model can be used to optimize location and flow rate of the mining operation to minimize and quantify the environmental impact.

Mons, Ishan↗
NASA NTRSDate not supplied

Informing New Concepts for UAS and Autonomous System Safety Management using Disaster Management and First Responder Scenarios

As emerging flight operations become more prevalent and increasingly automated and distributed, the capabilities for managing safety of vehicles and operations will also need to evolve. To address this challenge, the National Academies has envisioned an In-Time Aviation Safety Management System (IASMS) capability for a wide range of aviation operations including current commercial operations as well as new entrants envisioned with advanced air mobility (AAM). The suite of IASMS services, functions, and capabilities (SFCs) would be implemented in a federated approach and would address trends as well as individual operations. Through predictive modeling and data analysis, IASMS is envisioned to identify arising risks so that they can be mitigated, in-time, before a safety incident occurs. IASMS and its requisite set of SFCs must leverage a wide range of information to perform. To better understand these new needs, FSF worked with the aviation and humanitarian communities to develop and validate scenarios that include traditional aviation operations and UAS operations intermingled as they are deployed for disaster management and first responder (DMFR) situations. The three scenarios developed include: • Post Natural disaster response, such as a hurricane, involving multiple parties utilizing traditional aviation and UAS to support rescue operations, surveil damage, and locate survivors needing assistance. • Wildfire fighting in remote locations with traditional aircraft for transport and fire-retardant delivery combined with UAS for surveillance of fire locations as well as to track individual firefighter locations. • Medical Operations and AAM in Urban Environments including passenger-carrying helicopters and AAM vehicles, medical missions (such as transport of radio-pharmaceuticals), and other UAS delivery operations (such as the delivery of defibrillators). Each scenario was developed and validated by representatives with expertise in humanitarian operations, urban and rural emergency response, air traffic management, UAS operations, and traditional flight operations. The scenario definitions address roles and responsibilities of individual actors, the appropriate utilization of UAS, and the actions taken by those actors to appropriately manage risks associated with the mission and environment. The risks to aviation traffic and to people on the ground explored included potential risks arising from incompatibilities in calculating reference altitudes (eg, differing uses of AGL, MSL, barometric, or GPS-derived values), loss of command and control (C2) communications, rapid changes in weather and winds, and physical interference. For each risk, IASMS SFCs were postulated in the context of monitoring services, risk assessment capabilities, and identifying appropriate mitigation strategies. The identified SFC capabilities were envisioned from known services postulated for IASMS and for UTM. For these unique environments, IASMS SFCs are needed to address conditions such as hazardous payloads, micro-climates and urban canyons, and the need to keep uninvolved air traffic out of the area where DMFR operations are being conducted. The second phase of analysis focused on inferring the specific information needs and the SFCs for IASMS, utilizing a structure of 16 information classes to organize requirements. For each of the risks identified in the workshops, it was postulated what data sources would be necessary to monitor critical aspects of the risk (eg, surrounding air traffic, ground population, terrain, etc). to be directly measured as well as data that would be derived, which implies additional SFCs for different actors to understand what information would likely be exchanged between parties. For an IASMS to be effective, additional research is needed to develop the advanced algorithms that can address the increasingly autonomous and complex operations in differing environments and to develop means of identifying unknown risks. Looking at these scenarios highlighted a number of research issues. These include the ability to quickly "cordon off" airspace thru temporary flight restrictions (TFRs) or other means, developing clear definitions to enable automation-based algorithms for prioritizing operations, defining airspace density metrics, standardization of altitude reporting, and establishing a basis for safety data metrics definition and collection. This paper seeks to outline the development of an IASMS in the context of the DMFR scenarios and resulting demonstrations. Utilizing this contextual approach, NASA will generate recommendations for an assured safety framework for AAM operations that enables AAM operations to safely access the NAS.

In Time Aviation Safety Management System↗
DOE OSTI2015

SU-E-T-760: Tolerance Design for Site-Specific Range in Proton Patient QA Process Using the Six Sigma Model

Purpose: To show how tolerance design and tolerancing approaches can be used to predict and improve the site-specific range in patient QA process in implementing the Six Sigma. Methods: In this study, patient QA plans were selected according to 6 site-treatment groups: head &neck (94 cases), spine (76 cases), lung (89 cases), liver (53 cases), pancreas (55 cases), and prostate (121 cases), treated between 2007 and 2013. We evaluated a model of the Six Sigma that determines allowable deviations in design parameters and process variables in patient-specific QA, where possible, tolerance may be loosened, then customized if it necessary to meet the functional requirements. A Six Sigma problem-solving methodology is known as DMAIC phases, which are used stand for: Define a problem or improvement opportunity, Measure process performance, Analyze the process to determine the root causes of poor performance, Improve the process by fixing root causes, Control the improved process to hold the gains. Results: The process capability for patient-specific range QA is 0.65 with only ±1 mm of tolerance criteria. Our results suggested the tolerance level of ±2–3 mm for prostate and liver cases and ±5 mm for lung cases. We found that customized tolerance between calculated and measured range reduce that patient QA plan failure and almost all sites had failure rates less than 1%. The average QA time also improved from 2 hr to less than 1 hr for all including planning and converting process, depth-dose measurement and evaluation. Conclusion: The objective of tolerance design is to achieve optimization beyond that obtained through QA process improvement and statistical analysis function detailing to implement a Six Sigma capable design.

60 APPLIED LIFE SCIENCES↗
NASA NTRS1998

Ma'adim Vallis Estuarine Delta in Elysium Basin and Its Relevance as a Landing Site for Exobiology Exploration on Mars

The debouche of Ma'adim Vallis in the Elysium Basin generated a transitional transported sediment structure, which planimetric shape is controlled by the enclosing topography of a deep reentrant gulf of the Basin into the highland. We defined it as an estuarine delta. The location and the importance of this estuarine delta is supported by the theoretical model of graded profile constructed for Ma'adim Vallis, and by two approaches: (i) the reconstruction of Ma'adim Vallis downstream course from Gusev to Elysium Basin, and (ii) the survey of the sediment deposit in the alleged estuary. The longitudinal graded profile of Ma'adim Vallis finds its base-level in the Elysium Basin, at a about 1000 m elevation, which is in agreement with the observed Basin shoreline. This model is supported by observational evidence of flow between the northern rim of Gusev crater, and the Elysium Basin shoreline. This downstream course of Ma'adim Vallis can be divided into three hydrogeologic regions. into three hydrogeologic regions. (a) The first region is a flooded plain (Zephiria Mensae), consisting in chaotic terrain formed by highland rocks, and disintegrated lava of the western flank of Apollinaris. Morphologic indicators of the flood process are: (1) the sediment deposit over the Gusev crater northern rim that reflects the overspilling of the crater-lake water through a 40-km wide gap provided by an ancient impact crater, (2) the tear-drop shaped feature on the northeastern flank of Apollinaris Patera, and (3) the chaotic terrain that suggest the emergence of ground water generated by the seepage of the crater lake through high-permeable broken rampart material. This underground water circulation sustained by the hydrostatic pressure of the crater-lake has likely generated a hydrothermal system in the volcanic environment of Apollinaris Patera. The stratigraphy of the flooded area is identified as Hesperian age, with occurrences of Noachian hilly individual features, and as Amazonian flooded plain and chaotic material, (b) The second region is located on the western flank of Apollinaris Patera. It is surrounded by relics of deep valleys that suggest a former downstream course of Ma'adim Vallis. The geologic setting of this region (Lucus Planum) is interpreted to be an Amazonian formation composed by the middle and lower members of the Medusae Formation., c) The third region corresponds to the convergence of the west and east branches of Ma'adirn Vallis into a deep re-entrant wide gulf that penetrates about 100 km into the highland. This topographic depression is delineated by the 1000 in elevation contour. This gulf has formed an estuarine configuration centered at 3S/190W within the Elysium Basin. This configuration has favored the formation of a estuarine sedimentary delta, because of topographically controlled lateral migration. This estuarine structure is strongly dominated by the incoming supply of Ma'adim Vallis fluvial sediment extracted from Zephiria Mensae and Lucus Planum. The obtuse-angle geometry of the estuary increases the sedimentation rate, which is higher than in the course of the channel. The sediment deposition process is governed by the estuarine water circulation. The inflowing loaded fluvial water enters the estuary as a bottom current, and mixes with the relatively less-loaded water of the receiving basin. When they mixed. the inflowing fluvial material, and the landward basin circulating water generate an accumulation of highly-diversified estuarine deposit stratification. This accumulation of material is mostly centered in the transitional zone of the delta. The sediment trapping efficiency of the estuary is function of the energy balance between the inflowing fluvial water, and the ingoing basin current. The submergence of the delta by the rising of the water-level increases the estuary water-depth, and consequently the sediment entrapment is favored. The locus of sediment accumulation moves landward in the zone of inflowing fluvial water. This results in the rising of the channel base-level, thus in the increase of the length of the longitudinal graded-profile. The sediment deposit facies of the zone A shows a generally smooth surface. The longitudinal deposit is bordered by alluvial terraces that reflect the variations of the channel level. The waning of the Elysium Basin caused the erosion of the Basin estuarine zone by small channels, this episode being characterized by dissected tear-drop shaped mesa-like morphologies in the delta. Our estuarine delta model predicts a lithostratigraphic depositional sequence associated with the water submergence and the transgression of Elysium Basin. The thickness of the estuarine sediment corresponds to the Elysium Basin levels changes relatively to the bed floor of the estuary, The depositional sequence of Ma'adim Vallis are described: (1) a pro-current filled region (A), where fluvial are longitudinally accumulated by the inflowing water, (2) inverse current from Elysium Basin (B), where fluvial and lacustrine sediments are accumulated, and (3) zone of current equilibrium (C), where the sediments are distributed as a shoreline at the boundary of the estuarine delta. The estuary sedimentology dynamics collects and keeps the record of the geologic unit material crossed by Ma'adim Vallis, and those of the lakebed deposit of Elysium Basin. The predicted mixed stratigraphic sequence from fluvial and lacustrine sediment makes this site an exceptional environment to concentrate potential multi-origin biologic records. We envision four possible strategies to explore this sedimentologic record: (1) longitudinal surface and subsurface traverses in region A to investigate outcrop levees, (2) exploration of the mesa walls in region B, (3) deep drilling hole lodging of the sequential deposits in the zones A and B, and (4) surface and subsurface exploration of the shoreline delta. The expected results for each of these strategies are: (1) in the deepest layers of region A are predicted frequent and abundant coarse material, sandy lenses lamination grading downward from sand to cobbles. Volcanic debris from the Noachian crustal Plateau unit material, hydrothermal altered rocks, carbonates, Hesperian and possibly Amazonian volcanic material, from Apollinaris Patera, altered rocks and carbonates from Zephiria Mensae are expected. As a favorable environment for inception of life, possible biological records are expected in transported rock, (2) At the surface, and subsurface (<=100 m), large deposits sandy to silted material from Elysium paleolake basin mixed with fine-grained sediments from Ma'adim Vallis are expected mostly in the upstream part of region B, (3) on the shoreline of the estuarine delta, abundant fine material from Elysium paleolake basin (evaporites, carbonates), mostly Amazonian in age are expected. The Ma'adini estuary is a favorable landing site for all the above mentioned science aspects, and .for its location. The site lies near the equator, which is favorable for the rover solar power supply, and at 1000m elevation, which is a favorable configuration for the descent system braking. Another advantage is the extent of the area of high scientific interest (33,000 sq km), which provides a good ellipse, and potential long study traverses.

Grin, E. A.↗
DOE OSTI2011

A Roadmap for NEAMS Capability Transfer

The vision of the Nuclear Energy Advanced Modeling and Simulation (NEAMS) program is to bring truly predictive modeling and simulation (M&S) capabilities to the nuclear engineering community in order to enable a new approach to the design and analysis of nuclear energy systems. From its inception, the NEAMS program has always envisioned a broad user base for its software and scientific products, including researchers within the DOE complex, nuclear industry technology developers and vendors, and operators. However activities to date have focused almost exclusively on interactions with NEAMS sponsors, who are also near-term users of NEAMS technologies. The task of the NEAMS Capability Transfer (CT) program element for FY2011 is to develop a comprehensive plan to support the program's needs for user outreach and technology transfer. In order to obtain community input to this plan, a 'NEAMS Capability Transfer Roadmapping Workshop' was held 4-5 April 2011 in Chattanooga, TN, and is summarized in this report. The 30 workshop participants represented the NEAMS program, the DOE and industrial user communities, and several outside programs. The workshop included a series of presentations providing an overview of the NEAMS program and presentations on the user outreach and technology transfer experiences of (1) The Advanced Simulation and Computing (ASC) program, (2) The Standardized Computer Analysis for Licensing Evaluation (SCALE) project, and (3) The Consortium for Advanced Simulation of Light Water Reactors (CASL), followed by discussion sessions. Based on the workshop and other discussions throughout the year, we make a number of recommendations of key areas for the NEAMS program to develop the user outreach and technology transfer activities: (1) Engage not only DOE, but also industrial users sooner and more often; (2) Engage with the Nuclear Regulatory Commission to facilitate their understanding and acceptance of NEAMS approach to predictive M&S; (3) Place requirements gathering from prospective users on a more formal footing, updating requirements on a regular basis and incorporate them into planning and execution of the project in a traceable fashion; (4) Seek out the best available data for validation purposes, and work with experimental programs to design and carry out new experiments that satisfy the need for data suitable for validation of high-fidelity M&S codes; (5) Develop and implement program-wide plans and policies for export control, licensing, and distribution of NEAMS software products; (6) Establish a program of sponsored alpha testing by experienced users in order to obtain feedback on NEAMS codes; (7) Provide technical support for NEAMS software products; (8) Develop and deliver documentation, tutorial materials, and live training classes; and (9) Be prepared to support outside users who wish to contribute to the codes.

29 ENERGY PLANNING, POLICY, AND ECONOMY↗
NASA NTRS2005

Chapter 19B - Antenna Radiation Patterns

Modern civil and military aircraft are equipped with a variety of communication devices, radio navigation equipment, and air traffic control systems. For all of these devices appropriate antennas must be available to transmit and receive the signals. As a result, as many as 30 antennas, and sometimes even more, are mounted around today's aircraft. For this reason, it is necessary to know the capabilities of the receiving/transmitting equipment on board. These capabilities are driven by the antenna characteristics. Therefore, coverage, shading, and beam pointing pattern data are necessary for optimum electronic coverage. The aircraft antenna has to convert the available power density of the electromagnetic field to an electric voltage at its connector. This voltage level must be sufficiently high to operate the connected equipment. The reciprocity principle states that it makes no difference if the antenna is receiving or transmitting. For the certification of the aircraft antennas it must be proven that the antennas are at least generating the minimum receiver input voltage which is required for each radio service. The prime condition is, of course, that the specified field power densities of the different radio navigation and communication services are available. An important property of a radio frequency link is the electro-magnetic field intensity at every point in space for a given output power of the antenna. As the propagation of radio frequency waves in free space is well known, the spatial distribution of the field intensity needs only be measured at one spatial sphere around the antenna. The information is usually given as distributions along the circumference of flat sections through this sphere: each of these is called an ARP. Several ARPs are usually required to describe the complete spatial antenna pattern of an antenna. In addition to mathematical modeling, measurements on sub-scale models, and static measurements on full size models or aircraft on the ground, dynamic measurements on aircraft in flight play the most important role in the aircraft antenna testing and certification. [19B-1] The shape of an ARP, for one given frequency, is determined by the shape of the antenna and the shape and material of the surface it is mounted on. As the directly transmitted waves interfere with waves reflected by the aircraft skin with its complex geometry, and the surface material parameters are only roughly known, it is not possible to predict the ARP with the required accuracy. In ground measurements the earth's surface also acts as a reflector thereby causing the ground ARP to be different from the in-flight ARP. As the in-flight ARP is the ARP we are actually interested in it becomes clear that it is necessary to conduct in-flight ARP measurements. The Flight Test Engineer must be aware of the needs of the specialists who are establishing the test program for measuring antenna patterns and radar cross sections. These tests will require special test equipment and dedicated flights to obtain the data that they require. This Section provides an introduction to the principles of determining antenna patterns and the flight techniques for determining both antenna patterns and radar cross section. Reference 19B-1 provides detailed information.

Helmut Bothe↗
DOE OSTI2023

ActiveBAS: A Low-cost, Scalable Control Solution for Grid-Interactive Small and Medium Sized Commercial Buildings

This project aims to develop and enhance a low-cost, highly scalable control solution for Small and Medium-Sized Commercial Buildings (SMCB), assess the business potential at multiple sites, and perform commercialization efforts. The technology can be applied to any buildings served by multiple units, with the benefits being greatest for open-spaced buildings, such as banks, retail stores, restaurants, and factories. This project aims to develop an affordable control solution for: 1) SMCB grid responsiveness, 2) reduction of GHG by changing unit operations, 3) greater reduction in utility costs, and 4) rapid adoption in the marketplace. The proposed technology will be built on a previously developed and demonstrated MPC solution. The minimal sensor requirement and less need of control expertise are the unique feature of the algorithm that leads to low capital and maintenance costs, and short installation and implementation time. These attributes contribute to low capital and maintenance costs, as well as a short installation and implementation time. However, these advantages come with a trade-off: increased difficulties and unreliability when applying traditional modeling and MPC control approaches due to limited information. This final report describes the modeling approaches developed and tested to overcome these challenges. It begins by outlining the modeling challenge posed by minimal sensor requirements, then delves into the proposed modeling approaches, which primarily involve system identification. Finally, preliminary test results for a simulation case study are presented.

24 POWER TRANSMISSION AND DISTRIBUTION↗
DOE OSTI2015

Carbon Dioxide Shuttling Thermochemical Storage Using Strontium Carbonate

Phase I concludes with significant progress made towards the SunShot ELEMENTS goals of high energy density, high power density, and high temperature by virtue of a SrO/SrCO 3 based material. A detailed exploration of sintering inhibitors has been conducted and relatively stable materials supported by YSZ or SrZO 3 have been identified as the leading candidates. In 15 cycle runs using a 3 hour carbonation duration, several materials demonstrated energy densities of roughly 1500 MJ/m 3 or greater. The peak power density for the most productive materials consistently exceeded 40 MW/m 3 —an order of magnitude greater than the SOPO milestone. The team currently has a material demonstrating nearly 1000 MJ/m 3 after 100 abbreviated (1 hour carbonation) cycles. A subsequent 8 hour carbonation after the 100 cycle test exhibited over 1500 MJ/m 3 , which is evidence that the material still has capacity for high storage albeit with slower kinetics. Kinetic carbonation experiments have shown three distinct periods: induction, kinetically-controlled, and finally a diffusion-controlled period. In contrast to thermodynamic equilibrium prediction, higher carbonation temperatures lead to greater conversions over a 1 hour periods, as diffusion of CO 2 is more rapid at higher temperatures. A polynomial expression was fit to describe the temperature dependence of the linear kinetically-controlled regime, which does not obey a traditional Arrhenius relationship. Temperature and CO 2 partial pressure effects on the induction period were also investigated. The CO 2 partial pressure has a strong effect on the reaction progress at high temperatures but is insignificant at temperatures under 900°C. Tomography data for porous SrO/SrCO 3 structures at initial stage and after multiple carbonation/decomposition cycles have been obtained. Both 2D slices and 3D reconstructed representations have been obtained from the raw data. Porosity and surface area have been computed based on tomography. The two parameters, permeability and Forchheimer constants, in the Darcy’s law for linear and non-linear range have been obtained from the fluid dynamics simulation. The structure is nearly isotropic from the hydrodynamics point of view. Thermal conductivity at elevated temperature has been obtained from the 3-D pore-scale simulations. The computed thermal conductivities of the structure compare well with an existing correlation. Computational models have been developed for solving the energy and mass transport equations with chemical reaction on the surface and inside the particles. The chemical kinetics or rate law is needed on the particle scale; however it is generally measured using a lumped model based on the average of reacted as well as unreacted mass. Many simulations have been conducted on a 2-D model to determine the effects of those pore scale parameters on the heat release based on the measured data. The simulation results using 2-D model show that average volumetric heat flow rate of 4 MW/m 3 in the first 5 minutes can be obtained. The insight gained from the 2-D simulation will be useful for the next stage simulation based on realistic 3-D structures. A probabilistic analysis has been conducted on the baseline system of recovering heat from the hot CO 2 evolved from the endothermic reaction and compressing the cooled CO 2 into a storage tank at 20-21 bar. Using a Monte Carlo simulation using 2,000,000 samples and both uniform and triangular probability distributions of four variables (heat exchanger pinch points, compressor efficiency, and power block efficiency), exergetic efficiency of 90% appears to be very likely.

14 SOLAR ENERGY↗
NASA NTRS1997

Predictive Modeling in Plasma Reactor and Process Design

Research continues toward the improvement and increased understanding of high-density plasma tools. Such reactor systems are lauded for their independent control of ion flux and energy enabling high etch rates with low ion damage and for their improved ion velocity anisotropy resulting from thin collisionless sheaths and low neutral pressures. Still, with the transition to 300 mm processing, achieving etch uniformity and high etch rates concurrently may be a formidable task for such large diameter wafers for which computational modeling can play an important role in successful reactor and process design. The inductively coupled plasma (ICP) reactor is the focus of the present investigation. The present work attempts to understand the fundamental physical phenomena of such systems through computational modeling. Simulations will be presented using both computational fluid dynamics (CFD) techniques and the direct simulation Monte Carlo (DSMC) method for argon and chlorine discharges. ICP reactors generally operate at pressures on the order of 1 to 10 mTorr. At such low pressures, rarefaction can be significant to the degree that the constitutive relations used in typical CFD techniques become invalid and a particle simulation must be employed. This work will assess the extent to which CFD can be applied and evaluate the degree to which accuracy is lost in prediction of the phenomenon of interest; i.e., etch rate. If the CFD approach is found reasonably accurate and bench-marked with DSMC and experimental results, it has the potential to serve as a design tool due to the rapid time relative to DSMC. The continuum CFD simulation solves the governing equations for plasma flow using a finite difference technique with an implicit Gauss-Seidel Line Relaxation method for time marching toward a converged solution. The equation set consists of mass conservation for each species, separate energy equations for the electrons and heavy species, and momentum equations for the gas. The sheath is modeled by imposing the Bohm velocity to the ions near the walls. The DSMC method simulates each constituent of the gas as a separate species which would be analogous in CFD to employing separate species mass, momentum, and energy equations. All particles including electrons are moved and allowed to collide with one another with the stipulation that the electrons remain tied to the ions consistent with the concept of ambipolar diffusion. The velocities of the electrons are allowed to be modified during collisions and are not confined to a Maxwellian distribution. These benefits come at a price in terms of computational time and memory. The DSMC and CFD are made as consistent as possible by using similar chemistry and power deposition models. Although the comparison of CFD and DSMC is interesting, the main goal of this work is the increased understanding of high-density plasma flowfields that can then direct improvements in both techniques. This work is unique in the level of the physical models employed in both the DSMC and CFD for high-density plasma reactor applications. For example, the electrons are simulated in the present DSMC work which has not been done before for low temperature plasma processing problems. In the CFD approach, for the first time, the charged particle transport (discharge physics) has been self-consistently coupled to the gas flow and heat transfer.

Hash, D. B.↗
DOE OSTI2017

Interfaces in Heterogeneous Catalysts: Advancing Mechanistic Understanding through Atomic-Scale Measurements

Developing novel catalysts with high efficiency and selectivity is critical for enabling future clean energy conversion technologies. Interfaces in catalyst systems have long been considered the most critical factor in controlling catalytic reaction mechanisms. Interfaces include not only the catalyst surface but also interfaces within catalyst particles and those formed by constructing heterogeneous catalysts. The atomic and electronic structures of catalytic surfaces govern the kinetics of binding and release of reactant molecules from surface atoms. Interfaces within catalysts are introduced to enhance the intrinsic activity and stability of the catalyst by tuning the surface atomic and chemical structures. Examples include interfaces between the core and shell, twin or domain boundaries, or phase boundaries within single catalyst particles. In supported catalyst nanoparticles (NPs), the interface between the metallic NP and support serves as a critical tuning factor for enhancing catalytic activity. Surface electronic structure can be indirectly tuned and catalytically active sites can be increased through the use of supporting oxides. Additionally, tuning interfaces in catalyst systems has been identified as an important strategy in the design of novel catalysts. However, the governing principle of how interfaces contribute to catalyst behavior, especially in terms of interactions with intermediates and their stability during electrochemical operation, are largely unknown. This is mainly due to the evolving nature of such interfaces. Small changes in the structural and chemical configuration of these interfaces may result in altering the catalytic performance. These interfacial arrangements evolve continuously during synthesis, processing, use, and even static operation. A technique that can probe the local atomic and electronic interfacial structures with high precision while monitoring the dynamic interfacial behavior in situ is essential for elucidating the role of interfaces and providing deeper insight for fine-tuning and optimizing catalyst properties.Scanning transmission electron microscopy (STEM) has long been a primary characterization technique used for studying nanomaterials because of its exceptional imaging resolution and simultaneous chemical analysis. Over the past decade, advances in STEM, that is, the commercialization of both aberration correctors and monochromators, have significantly improved the spatial and energy resolution. Imaging atomic structures with subangstrom resolution and identifying chemical species with single-atom sensitivity are now routine for STEM. These advancements have greatly benefitted catalytic research. For example, the roles of lattice strain and surface elemental distribution and their effect on catalytic stability and reactivity have been well documented in bimetallic catalysts. In addition, three-dimensional atomic structures revealed by STEM tomography have been integrated in theoretical modeling for predictive catalyst NP design. Recent developments in stable electronic and mechanical devices have opened opportunities to monitor the evolution of catalysts in operando under synthesis and reaction conditions; high-speed direct electron detectors have achieved sub-millisecond time resolutions and allow for rapid structural and chemical changes to be captured. Investigations of catalysts using these latest microscopy techniques have provided new insights into atomic-level catalytic mechanisms. Further integration of new microscopy methods is expected to provide multidimensional descriptions of interfaces under relevant synthesis and reaction conditions.In this Account, we discuss recent insights on understanding catalyst activity, selectivity, and stability using advanced STEM techniques, with an emphasis on how critical interfaces dictate the performance of precious metal-based heterogeneous catalysts. The role of extended interfacial structures, including those between core and shell, between separate phases and twinned grains, between the catalyst surface and gas, and between metal and support are discussed. We also provide an outlook on how emerging electron microscopy techniques, such as vibrational spectroscopy and electron ptychography, will impact future catalysis research.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2021

Progress on Optimizing Wind Farms and Rotor Designs Using Adjoints

Modern wind plants are increasingly tasked with multiple performance objectives. In addition to designing plants that maximize power output and minimize the levelized cost of energy (LCOE), the design and operation of wind plants is increasingly influenced by challenges regarding grid integration of variable generation renewables. This places a growing emphasis on making wind plants more controllable and predictable. WindSE is a Reynolds-averaged Navier-Stokes (RANS) model designed around analytical gradient and adjoint methods, with the ability to capture terrain-induced effects, as shown in Figure 1. The recent addition of an unsteady solver with an actuator line method (ALM) and ongoing work to enable massively parallel optimizations gives it a unique niche to explore coupled plant-level controls and design problems. This code is an open source python package built on the FEniCS framework that utilizes fast, parallel PETSc solvers to model fluid flow throughout wind-farm scale domains. Two recent studies performed using WindSE demonstrate the capability to optimize under a wide variety of flow conditions and objective functions. In the first, we present an optimization focused on modifying the layout of a wind farm with a fixed number of turbines for maximum total power output [1]. This study highlights the ability to quickly perform simulations using the steady Navier-Stokes solver combined with rotors represented as actuator disks while also stressing the importance of capturing terrain-induced effects. Gradient-based optimization using the RANS equations is viable due to the inclusion of efficiently computed adjoint derivatives. We interpret the physical results of the optimal layout and also discuss the computational cost of scaling to larger problems. In the second study, we present the capabilities of the unsteady Navier-Stokes solver, where rotor-blade profiles represented by actuator lines are optimized to enhance wake steering effects and overall power production [2]. We quantify the wind plant performance gains obtained from this type of simultaneous control co-design optimization as compared to optimizing the blade design and yaw independently. Figure 2 shows the differences between a baseline two-turbine system and an optimized system where we fine-tune the blade chord profile. Results and challenges from each study are quickly summarized and used to motivate the current development efforts within WindSE. Current and future work is focused on enabling higher-resolution studies with more degrees of freedom through parallelization of both the simulation and optimization algorithms. We present benchmarking results to show that WindSE performs well in both weak- and strong-scaling tests and further demonstrate that the optimizer obtains the same convergence rates in both shared- and distributed-memory environments. Using larger wind farms, we can study deep-array effects within an optimization context, allowing the use of objective functions that have been previously unstudied. As an example, we present ongoing work on a blockage metric which characterizes the loss of available kinetic energy due to wake effects from multiple upstream turbines.

adjoint optimization↗