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All sourcesNASA NTRSDOE OSTI
DOE OSTI2022

Design and Optimization of Structured Multi-Functional Trapping Catalysts for Conversion of Hydrocarbons and NOx from Diesel and Advanced Combustion Engines

Oxides of nitrogen in the form of nitric oxide (NO) and nitrogen dioxide (NO 2 ) commonly referred to as NOx, is one of the two chemical precursors that lead to ground-level ozone, a ubiquitous air pollutant in urban areas. A major source of NOx is generated by equipment and vehicles powered by diesel engines, which have a combustion exhaust that contains NOx in the presence of excess O 2 . Vehicular emission control catalysts are ineffective in eliminating CO, hydrocarbons, and NO x during engine cold-start when exhaust temperatures are below 200°C. The objective of the project was to develop and demonstrate a multi-functional, catalyzed trap that enables vehicles with advanced combustion strategies to meet Tier 3 emissions standards while achieving the 150 °C challenge for sustained co-oxidation of HCs and CO and ≥90% NO trapping and release during warmup. Specifically, the multi-functional Lean HC+NOx (LHCNT) was developed for application in the exhaust aftertreatment of conventional diesel engines and engines having low temperature combustion (LTC) regimes. Activities included the design and synthesis of adsorbents and catalysts, screening and evaluation. Passive NOx absorbers (PNA), hydrocarbon (HC) traps, and oxidation catalysts (OC) were evaluated for use in series or as integrated devices. Predictive tools were developed utilizing the characterization and analysis of these materials, and an emission system was designed and optimized utilizing the catalyst systems. Microkinetic models were developed for the PNA for the simple NO-only feed and complex feed containing CO, H 2 , and model hydrocarbons (ethylene and dodecane). A first-principles, mechanistic-based model of the PNA was developed which utilized molecular-scale estimates (density functional theory) of energy barriers, mechanistic-based kinetics and realistic treatments of the flow and transport processes. Two new oxidation catalysts were developed (PdCu alloy, mixed copper-ceria-cobalt oxide), both of which significantly lessened the detrimental inhibition by CO on hydrocarbon and NO oxidation. A method for lessening the detrimental impact of CO on PNA activity was developed that involves use of an oxidation catalyst upstream of the PNA. The SwRI Ectolab TM burner system was applied to evaluate the baseline PNA material and confirmed performance comparable to the benchflow PNA studies using simulated exhaust. Spatially-resolved mass spectrometry (SpaciMS) was used to measure the transient spatial profiles of reacting species spanning the length of a three-function LHCNT containing PNA, HCT, and OC. The findings from this study provide diesel vehicle and catalyst companies valuable information to develop more cost effective emission control catalysts which helps to expand the use of more fuel efficient diesel power. The fundamental modeling and experimental tools and findings from this project can be applied to catalyst technologies used in the energy and chemical industries. The project led to 14 publications in the peer-reviewed literature with 2 additional currently under review. Finally, the project also led to training of several doctoral students who were placed in research jobs in industry and academia. Specifically, Mugdha Ambast (UH) has joined Cummins, Kevin Gu (UVa) has joined GM, and Abhay Gupta (UH) is to join Caterpillar.

42 ENGINEERING↗
DOE OSTI2021

Argonne Leadership Computing Facility: 2021 Operational Assessment Report

This Operational Assessment Report describes how the Argonne Leadership Computing Facility (ALCF) met or exceeded every one of its goals for calendar year (CY) 2021 as an advanced scientific computing center. In CY 2021, the ALCF operated its production resource, Theta, an Intel-based Cray XC40 system (11.7-petaflops) augmented with 24 NVIDIA DGX A100-based nodes (3.9-petaflops) that supports diverse workloads, integrating data analytics with artificial intelligence (AI) training and learning in a single platform. In 2021, we began deploying Polaris, our newest 40- petaflops system, and augmented this powerful testbed system with an additional 28 nodes to support the integration of real-time experiments and HPC resources. We also deployed our two largest storage systems yet, named Grand and Eagle, that will bring new services to our users and will power data-driven research for years to come. Last year, Theta delivered a total of 20.8 million node-hours to 16 Innovative and Novel Computational Impact on Theory and Experiment (INCITE) projects and 7.2 million node-hours to ASCR Leadership Computing Challenge (ALCC) projects (32 awarded during the 2020–2021 ALCC year and 17 awarded during the 2021–2022 ALCC year), as well as substantial support to Director’s Discretionary (DD) projects (5.5 million node-hours). As Table ES.1 shows, Theta performed exceptionally well in terms of overall availability (95.1 percent), scheduled availability (99.4 percent), and utilization (98.1 percent; Table 2.1). As of the submission date of this document, ALCF’s user community has published 249 papers in high-quality, peer-reviewed journals and technical proceedings. At the 2021 International Conference for High Performance Computing, Networking, Storage and Analysis (SC’21), Argonne researchers won two HPCwire Readers’ Choice Awards and were part of a Gordon Bell Prize finalist team recognized for developing an AI-enabled, multi-resolution simulation framework for studying complex biomolecular machines. Their framework was used to observe the SARS-CoV-2 replication-transcription machinery in action, by directly integrating experimental data. ALCF also provided a comprehensive program of high-performance computing (HPC) support services to help our community make productive use of the facility’s diverse and growing collection of resources. We are now entering the exascale era, with exascale machines being planned for national laboratories across the country, including Aurora at Argonne National Laboratory (Argonne) in 2023. ALCF researchers have been leading and guiding numerous strategic activities that will push the boundaries of what’s possible in computational science and engineering and allow us to deliver science on day one.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2023

Dark Matter and Track Triggering with the CMS Experiment (Final Report)

This report summarizes the progress from DOE Early Career Award entitled “Dark Matter and Track Triggering with the CMS Experiment”. The first major goal of the project was to establish a sensitive Dark Matter (DM) search program for the CMS experiment in Run-2 of the LHC. Two related strategies were developed to accomplish this goal. First, we designed and executed searches for DM produced in association with heavy flavor quark pairs, top/anti-top (ttbar) and bottom/anti-bottom (bbbar). In addition, we sought to maximize the power of Run-2 DM searches through the development of a statistical combination of all major search channels within a consistent theoretical framework. The results of these aspects of the project are detailed in Section 1. The second major goal of the project was to develop a real-time “Level-1” tracking trigger system for the high-luminosity LHC (HL-LHC) CMS upgrade. Charged particle tracking in the first stage of the CMS trigger will be crucial for surviving the high-pileup environment expected at the HL-LHC. The L1 tracking trigger must process all front-end hit data sent from the inner Tracker and will have just 4us to output track primitives to the downstream L1 trigger without data loss. Our development of the CMS tracking trigger is described in Section 2. The team supported by the award is given in Section 3. The project resulted in 10 peer reviewed publications, a graduate student thesis, and contributions to the CMS Phase-2 Tracker Technical Design Report, as is detailed in Section 4. Our development work for the CMS tracking trigger has been integrated in the backend system architecture for the Tracker upgrade.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2023

Imaging Nanoscale Energy Transport and Conversion with Ultrafast Electron Microscopy (Final Technical Report)

Light-matter interactions are ubiquitous in nature and reside at the heart of innumerable technologies. The cascade of processes that occur when a material absorbs a photon of light are exceedingly complex and are interwoven in both space and time, rendering precise determination of the atomic-scale and ultrafast mechanisms immensely challenging. The advent of methods for generating short pulses of light several decades ago led to major advances in understanding the initial moments of light absorption and the resultant effects, though directly interrogating the response of the atoms within the material continued to prove challenging. More recently, methods for generating ultrashort pulses of X-rays and fast electrons have opened the way to probing photoinduced structural dynamics of a wide range of matter in multiple phases. An especially promising laboratory-scale method is ultrafast electron microscopy (UEM), wherein the modalities of conventional transmission electron microscopes (imaging, diffraction, spectroscopy) are extended into the femtosecond temporal regime. Here, the ultrafast imaging and diffraction modalities of UEM were used to study the transient structural aspects of photoexcitation of semiconducting materials (e.g., spatially-resolved electron-phonon coupling, excitation and emission of acoustic phonons, and discrete nanoscale scattering processes). The project had three main objectives: (1) determination of the excitation mechanisms of dense, hypersonic charge-carrier waves and the spatially mediated means by which they couple to the lattice via coherent phonon emission, especially with UEM imaging, wherein effects of nanoscale structural and morphological features on the coupling and relaxation dynamics are expected to dictate nucleation sites and preferred wave vectors, (2) elucidation of photoinduced acoustic-phonon seeding, emergence, propagation, and decay over nanoscale crystal regions and especially with respect to local strain fields and atomic-scale disruptions in lattice order, and (3) interwoven with the first two were efforts aimed at realizing combined angstrom-femtosecond spatiotemporal imaging with UEM. The outcomes and impacts of this project were the generation of new knowledge with respect to fundamental light-matter interactions and, especially, the spatially-mediated excitation and evolution of the structural response of materials following coherent photoexcitation. Importantly, the spatial and temporal resolutions of the UEM imaging modalities used are well-suited for such studies and enable spatially-resolved mechanisms to be determined as a function of atomic order, structural features, and morphology. In addition, ultrafast crystallographic measurements were used to correlate real- and reciprocal-space dynamics in order to determine atomic-scale preferential wave vectors and ultrafast scattering mechanisms, especially as dictated by specimen boundary conditions. The obtained results, as detailed in peer-reviewed publications and presentations, illustrate the importance of ultrafast, angstrom-scale real-space imaging for developing a comprehensive understanding of energy transport and conversion in materials.

47 OTHER INSTRUMENTATION↗
DOE OSTI2023

Unifying principles for catalytic hydrotreating processes (Final Technical Report)

This project builds on the hypothesis that the hydrotreating processes for the removal of oxygen and sulfur are fundamentally similar at the atomic-scale and existing knowledge from the treatment of petroleum derived feedstock can be leveraged for the design of novel catalysts for the upgrade of bio-oil. We tested this hypothesis by comparing computed potential energy diagrams for hydrodesulfurization (HDS) of thiophene over MoS 2 with hydrodeoxygenation (HDO) of furan over MoO 3 and concluded that certain aspects, such as catalyst promotion with transition metals, are valid strategies for both reactions. On the other hand, we also noticed significant differences in the mechanism for hydrogen (H 2 ) activation, which requires sites with metallic character. While MoS 2 is known to have metallic edge states that can catalyze H 2 dissociation, this elementary step is prohibitively slow on defect-free oxides. Only in the presence of vacancies or by creating metal/oxide interfaces can efficient H 2 activation sites during HDO be formed. The need for bifunctional catalyst when it comes to efficient and selective HDO or dehydrogenation reactions was further corroborated in joint experimental and theoretical studies of the Guerbet reaction for the coupling of biomass derived oxygenates over PdCu alloys, nitrate reduction over In-promoted Pd nanoparticles, and ethylene dehydroaromatization over Ga-exchanged ZSM-5 zeolites. All of these catalytic systems have in common that catalytic sites with distinct functional requirements are needed to create a working catalyst. Detailed computational studies were carried out for HDO of m -cresol and phenol on Ru-modified TiO 2 surfaces, which allowed us to attribute catalytic activity to the metal/oxide interface. A surprising finding was that heterolytic cleavage of the H-H bond across the Ru/TiO 2 interface was critically important, despite lower barriers for homolytic H 2 activation on Ru metal. The explanation lies in the high barriers for hydrogen spillover from Ru to TiO 2 , which becomes unnecessary in the heterolytic activation pathway. Moreover, we also reported that proton transfer steps between metal and oxide sites are mediated by weakly adsorbed surface water. During attempts to develop and validate a kinetic Monte Carlo (kMC) model for HDO reactions at the Ru/TiO 2 interface, it became clear that lateral interactions are paramount to describe realistic surface chemistry and without these interactions, the reduction and hydroxylation behavior from our simulations was inconsistent with reported experiments. To assess the importance of lateral interactions in popular computational catalyst design strategies relying on the identification of reactivity descriptors, which can be used along with Brønsted–Evans–Polanyi (BEP) and scaling relations as input to a microkinetic model (MKM) to make predictions for activity or selectivity trends, we compared predicted trends with those obtained from descriptor-based kMC models. We critically evaluated the benefits of kMC over MKM in terms of trend predictions and computational cost when using only a small set of input parameters. After confirming that in the absence of lateral interactions the kMC and MKM approaches yield identical trends and mechanistic information, we observed substantial differences between the two kinetic models when lateral interactions were introduced. The mean-field implementation applies coverage corrections directly to the descriptors, causing an artificial overprediction of the activity of strongly binding metals. In contrast, the cluster expansion in kMC implementation can differentiate among the highly active metals but it is very sensitive to the set of included interaction parameters. Considering that computational screening relies on a minimal set of descriptors, for which MKM makes reasonable trend predictions at a ca. three orders of magnitude lower computational cost than kMC, we concluded that the MKM approach does provide an overall better entry point for computational catalyst design. Overall, this project has led to 11 peer-reviewed publications, and their scientific is impact is well illustrated by their combined 702 citations.

08 HYDROGEN↗
DOE OSTI2021

Cost Efficiency of Environmental DNA as Compared to Conventional Methods for Biodiversity Monitoring Purposes at Marine Energy Sites

The installation of marine energy systems may affect marine environments, and by extension, marine fish communities. Therefore, biomonitoring is an integral part of assessing impacts on species. Environmental DNA (eDNA) provides a noninvasive alternative to conventional monitoring surveys and the possibility of a more accurate assessment of species richness. Yet, its cost efficiency compared to traditional methods of monitoring is relatively unknown, especially when applied to monitoring around tidal, wave, and offshore wind energy installations. For this study, 202 peer-reviewed journal articles were dissected to inventory the diversity of supplies used for collecting and processing eDNA samples and to compile the average cost of eDNA surveys. Information collected included the type, volume, and brand of containers used in sampling; material, size, and brand of filters; and extraction methods. Cost information was gathered for the most common supplies, and a total cost was estimated for a hypothetical eDNA survey in Sequim Bay, WA, to compare with traditional methods of surveying such as beach seining and scuba surveys. The results showed a higher-than-expected diversity of supplies to collect and process eDNA samples. The most common supplies were 1 L Nalgene bottles at an average cost of 7.96 USD for collecting samples, 0.45 µm glass fiber Merck Millipore filters at an average cost of 1.51 USD for filtering samples, and the Qiagen DNeasy Blood and Tissue kit at 3.54 USD per sample for extracting DNA. When compared to beach seine and scuba surveys, eDNA surveys undertaken by senior researchers are less expensive for both initial surveys with all new materials as well as for follow-up surveys reusing some of the supplies. However, when surveys are done solely by students, eDNA surveys are more expensive than scuba surveys when no prior supplies are available and more than both beach seine and scuba surveys for follow-up surveys reusing supplies. In a professional sphere, where surveys are less often conducted by teams of students only, eDNA surveys are an effective and less-costly alternative to conventional methods. We anticipate that the development and refinement of eDNA methodology will continue to decrease surveying costs.

32 ENERGY CONSERVATION, CONSUMPTION, AND UTILIZATI↗
DOE OSTI2021

Isotope Production at the Jefferson Lab LERF Facility

The project initially proceeded well, meeting all of the Milestones. However, the need to create a new irradiation area in the LERF (the initial proposal was to use the CEBAF Injector) used up a larger fraction of the budget than foreseen. A further problem arose when the hot-cell became unavailable at VCU, followed by VCU dropping out of the collaboration. This meant that we were unable to separate the 67 Cu from the gallium. We replaced this by carrying out detailed gamma spectroscopy to determine the quantity of 67 Cu produced. This work was published as presentations in November of 2021 by the two doctoral students (Geno Santistevan and Robert Bentley) and proceedings articles for American Nuclear Society’s topical meeting AccApp21 (https://www.ans.org/pubs/proceedings/issue-3206/), as well as in invited, expanded versions in the peer-reviewed journal “Nuclear Science and Engineering”. Geno and Robert have subsequently successfully leveraged this research to achieve “doctoral candidacy” status and are expected to defend their dissertations in the Fall of 2023.

07 ISOTOPE AND RADIATION SOURCES↗
DOE OSTI2023

The Uniform Methods Project: Smart Thermostat Evaluation Protocol

A smart thermostat is an internet-connected device that controls home heating, ventilation, and air-conditioning (HVAC) equipment and can automatically adjust temperature set points to optimize performance and achieve energy savings. Smart thermostat features often include two way communication, occupancy detection (such as geofencing and occupancy sensors), schedule learning, and seasonal optimization algorithms. Smart thermostats can control most conventional HVAC systems, including central air conditioners, heat pumps, and forced air furnaces. Several types of residential utility programs offer smart thermostats as replacements measures. Working with smart thermostat vendors, utilities can offer separate optimization programs to produce energy savings beyond those achieved by installing a smart thermostat. From an evaluation perspective, smart thermostat programs have several noteworthy features. First, the energy savings from a smart thermostat may change over the life of the device. As a smart thermostat is connected to the internet, original equipment manufacturers can update the thermostat software to improve the thermostat's energy efficiency. Likewise, users can adjust the thermostat settings and schedules over time in response to changes in weather, thermal comfort, energy prices, or preferences for energy efficiency. Additionally, many thermostat manufacturers offer seasonal optimization programs that recommend changes or make minor, automated adjustments to the thermostat settings to improve energy efficiency. These opt-in programs are now standard offerings for many smart thermostat manufacturers and provided at no additional cost to users. The potential for software updates and continuous optimization and the evolving nature of user interactions mean future energy savings may differ from first-year savings and the energy savings of smart thermostats may need to be evaluated more than once. Second, smart thermostats often have small unit energy savings relative to a home's total energy consumption, especially in comparison to whole- home retrofit programs. This can make it difficult to detect the smart thermostat savings in billing or advanced metering infrastructure (AMI) meter consumption data. For example, as cooling loads in many regions average about 20% of annual electricity consumption, smart thermostat savings of 10% of cooling energy use would equate to a 2% reduction in home electricity consumption. Evaluators should use regression analysis of whole-home billing consumption or advanced metering infrastructure (AMI) meter consumption data to evaluate smart thermostat savings because, as explained at greater length below , these data are usually available to evaluators and regression can control for the impacts of weather and other potentially confounding factors on a home's energy consumption. Finally, as with other energy efficiency programs, participation in smart thermostat programs is self-selective. As discussed at greater length below , smart thermostat participants tend to be, among other things, younger, higher-income, and more likely to adopt electric vehicles (EVs) and internet connected devices than nonparticipants. These differences are often unobservable to the evaluator and correlated with a home's energy consumption, creating the potential for bias in estimating savings. Due to the small unit savings of thermostats, errors and biases from self-selection that may not be very consequential when evaluating a whole- home retrofits (e.g., ±2% of home electricity consumption) can have a major impact when evaluating the savings and cost-effectiveness of smart thermostat programs. A percentage point change in the estimated savings could affect the cost-effectiveness of a program. This means it is important for evaluators to assess and to minimize the potential for error from selection bias in estimating smart thermostat program savings. The Uniform Methods Project provides model protocols for determining energy savings and demand reductions that result from specific energy efficiency measures implemented through state and utility programs. In most cases, the measure protocols are based on a particular option identified by the International Performance Verification and Measurement Protocol ; however, this work provides a more detailed approach to implementing that option. Each chapter is written by technical experts in collaboration with their peers, reviewed by industry experts, and subject to public review and comment. The UMP protocols can be used by utilities, program administrators, public utility commissions, evaluators, and other stakeholders for both program planning and evaluation.

32 ENERGY CONSERVATION, CONSUMPTION, AND UTILIZATI↗
DOE OSTI2023

Ultrasonic waveguide reflectometry for quench detection (CRADA Final Report)

Early detection of thermal runaway (quench) is critical for safely operating high-temperature superconductor (HTS) magnets. Voltage-based techniques provide late detection of quenching in HTS, which can lead to magnet burnout and system damage. Various non-voltage quench-detection approaches are therefore investigated nowadays that are based on magnetic, acoustic, and optical sensing. LBNL has been actively developing the quench detection principle based on diffuse ultrasonic wave propagation since 2017 and has demonstrated the approach's viability with several peer-reviewed publications and a patent application. Over the last decade, Etegent, LBNL partner for this proposal and effort, has been developing a sensing technology that utilizes the propagation of stress waves through the solid metallic and nonmetallic waveguides (WG). The method is based on the dependence of materials' elastic properties and the speed of sound on temperature. Compared with optical analog, acoustic WG operates at much lower frequencies, eliminating the need for expensive, complex, highly sensitive receivers and data processing. Etegent proved this technology in many harsh environments, mainly concentrated high-temperature measurements. The initial contact between LBNL and Etegent started in 2020, aiming at combining our knowledge and effort toward developing a viable ultrasound-based quench detection technique for use with HTS magnets. A preliminary study conducted jointly in 2022 found no principle restrictions for expanding the WG technology toward cryogenic temperature operation. The present CRADA work aimed at designing, building, and testing ultrasonic waveguide temperature sensors at relevant cryogenic conditions, and demonstrating this technology's applicability to detecting heating and quenching in High Temperature Superconductor (HTS)-based cables and magnets. The technical objectives of the project included: (1) Design and fabricate ultrasonic WG sensors suitable for cryogenic operation, (2) Test ultrasonic WGs under cryogenic conditions, (3) Determining a suitable way of insulating WGs to prevent ultrasonic leakage while maintaining good thermal contact with the surrounding medium, (4) WG integration and cryogenic test with HTS conductors and HTS magnets, and (5) Design and basic prototyping of a standalone WG-based quench detection system. This project adds value to the present LBNL magnet diagnostics portfolio and enables a breakthrough in addressing the HTS magnet quench detection challenge.

47 OTHER INSTRUMENTATION↗
DOE OSTI2023

A Novel Spatio-Temporal Regime Tracking Method for Impact Simulations

In this proposal, we present a novel method of tracking the rheological regimes activated during impact cratering events that will allow researchers to gain new insights into cratering mechanics. Rheology describes the stress-strain response of rocks to different conditions. Planetary impact cratering events often occur on too large of a scale to be feasibly captured in controlled experiments. Instead, these dynamic events are primarily studied using multi-physics codes equipped with complex material models that enable calculations of the impact event at scale. However, determining which physical processes are required for the problem of interest is challenging. Because the dominant rheological regimes change with space and time during crater formation, it is difficult to link numerical simulations with observable features of craters at the end of the event. The basis of this work is the implementation of numerical flags that track the activation of each rheological regime throughout impact simulations. We demonstrate this with the ‘Rock Model’ implemented in the CTH shock-physics code. We will use this rheology tracking method to ’zoom in’ on a specific region within an event and track the conditions the rock experiences over time. This work will develop community benchmarks to validate and distribute our implemented rheological models. We will focus on improving the melt models used by the planetary impact modeling community by developing an EOS-aware rheological transition from solid to melt. Through analysis of cell and tracer-particle based tracking data, we will study the effects of different rheologies on modeled outcomes, particularly on the volume and distributions of impacts melts. We will also use this method to link observable features with the rheological mechanisms responsible for them. The deliverables (peer-reviewed papers) from the proposed work are (i) tests of the implemented rheologic processes and demonstrations of the tracking flags; (ii) the first calculations of the spatio-temporal evolution of the dominant rheologies during impact cratering events; and (iii) application to delivery of impactor iron during basin-scale impacts.

58 GEOSCIENCES↗
DOE OSTI2022

Updated Economic Model for Estimation of GDP Losses in the MACCS Offsite Consequence Analysis Code RDEIM Model Report for MACCS v4.2

This report updates the Regional Disruption Economic Impact Model (RDEIM) GDP-based model described in Bixler et al. (2020) used in the MACCS accident consequence analysis code. MACCS is the U.S. Nuclear Regulatory Commission (NRC) used to perform probabilistic health and economic consequence assessments for atmospheric releases of radionuclides. It is also used by international organizations, both reactor owners and regulators. It is intended and most commonly used for hypothetical accidents that could potentially occur in the future rather than to evaluate past accidents or to provide emergency response during an ongoing accident. It is designed to support probabilistic risk and consequence analyses and is used by the NRC, U.S. nuclear licensees, the Department of Energy, and international vendors, licensees, and regulators. The update of the RDEIM model in version 4.2 expresses the national recovery calculation explicitly, rather than implicitly as in the previous version. The calculation of the total national GDP losses remains unchanged. However, anticipated gains from recovery are now allocated across all the GDP loss types – direct, indirect, and induced – whereas in version 4.1, all recovery gains were accounted for in the indirect loss type. To achieve this, we’ve introduced new methodology to streamline and simplify the calculation of all types of losses and recovery. In addition, RDEIM includes other kinds of losses, including tangible wealth. This includes loss of tangible assets (e.g., depreciation) and accident expenditures (e.g., decontamination). This document describes the updated RDEIM economic model and provides examples of loss and recovery calculation, results analysis, and presentation. Changes to the tangible cost calculation and accident expenditures are described in section 2.2. The updates to the RDEIM input-output (I-O) model are not expected to affect the final benchmark results Bixler et al. (2020), as the RDEIM calculation for the total national GDP losses remains unchanged. The reader is referred to the MACCS revision history for other cost modelling changes since version 4.0 that may affect the benchmark. RDEIM has its roots in a code developed by Sandia National Laboratories for the Department of Homeland Security to estimate short-term losses from natural and manmade accidents, called the Regional Economic Accounting analysis tool (REAcct). This model was adapted and modified for MACCS. It is based on I-O theory, which is widely used in economic modeling. It accounts for direct losses to a disrupted region affected by an accident, indirect losses to the national economy due to disruption of the supply chain, and induced losses from reduced spending by displaced workers. RDEIM differs from REAcct in in its treatment and estimation of indirect loss multipliers, elimination of double-counting associated with inter-industry trade in the affected area, and that it is intended to be used for extended periods that can occur from a major nuclear reactor accident, such as the one that occurred at the Fukushima Daiichi site in Japan. Most input-output models do not account for economic adaptation and recovery, and in this regard RDEIM differs from its parent, REAcct, because it allows for a user-definable national recovery period. Implementation of a recovery period was one of several recommendations made by an independent peer review panel to ensure that RDEIM is state-of-practice. For this and several other reasons, RDEIM differs from REAcct.

29 ENERGY PLANNING, POLICY, AND ECONOMY↗
DOE OSTI2023

Systems Biology-Based Optimization of Extremely Thermophilic Lignocellulose Conversion to Bioproducts

This was a collaborative project involving researchers at the University of Georgia, North Carolina State University, Sanford‐Burnham‐Prebys Med. Discovery Institute and the University of Rhode Island. The over-arching goal was to demonstrate that non-model microorganisms, specifically extreme thermophiles, can be a strategic metabolic engineering platform for industrial biotechnology. We engineered the most thermophilic lignocellulose-degrading organism known, Caldicellulosiruptor bescii (Cbes) , which grows optimally near 80°C, and the most thermophilic fermentative organism known, Pyrococcus furiosus (Pfu) , which grows optimally at 100°C, to produce several key industrial chemicals. This work leveraged recent breakthrough advances in the development of molecular genetic tools for these organisms, complemented by a deep understanding of its metabolism and physiology gained over the past decade of study in the PIs’ laboratories. We applied the latest metabolic reconstruction and modeling approaches to optimize biomass to product conversion. Bio-processing above 70°C can have important advantages over near-ambient operations. Highly genetically-modified microorganisms usually have a fitness disadvantage and can be easily overtaken in culture when contaminating microbes are present. The high growth temperature of extreme thermophiles precludes growth or survival of virtually any contaminating organism or phage. This reduces operating costs associated with reactor sterilization and maintaining a sterile facility. In addition, at industrial scales, heat production from microbial metabolic activity vastly outweighs heat loss through bioreactor walls such that cooling is required. Extreme thermophiles have the advantage that non-refrigerated cooling water can be used if needed, and heating requirements can be met with low-grade steam typically in excess capacity on plant sites. We assembled a highly interdisciplinary team that brought together all of the expertise for the project to have successful outcomes. This project also built upon and utilized extensive information already available in the PIs’ labs for both Cbes and Pfu to develop models that provide a comprehensive description of these organisms’ physiology and metabolism that were utilized to inform metabolic engineering strategies. The models were validated with experimental data and the results demonstrated that unpretreated lignocellulose has the potential to be converted into value-added industrial chemicals at high loading at bioreactor scale. The data generated from this research were published in twenty-one peer-reviewed papers in international journals with online access.

60 APPLIED LIFE SCIENCES↗
DOE OSTI2023

Hydrogen Production Cost with Alkaline Electrolysis

Rigorous stakeholder-vetted techno-economic analysis was performed to assess the cost of hydrogen (H 2 ) produced using state-of-the-art Liquid Alkaline (LA) electrolysis. Projected high-volume, untaxed levelized cost of hydrogen (LCOH) range from 2020US $\$ 1.84$ to $\$ 2.88$/kg-H 2 depending on technology year, process design, and electrolyzer project scale, assuming an electricity price of $\$ 0.03$/kWh. The total installed capital cost for a LA electrolysis plant was estimated from bottom-up stack and installed cost models that account for purchased equipment, installation costs, site preparation, and general overhead costs. For this study, the LA electrolysis plant is assumed to be a stick-built, greenfield project developed by an EPC firm with electrolysis stacks purchased directly from an electrolysis stack manufacturer. The price of the electrolysis stacks is based on a bottom-up cost assessment with business markup for the electrolysis company fabricator. Methods from the Hydrogen Analysis (H 2 A) production model, a peer-reviewed national laboratory-developed discounted cash flow model, were used to calculate the LCOH production in 2020$/kg-H 2 . The baseline electricity price case ($\$ 0.03$/kWh) corresponds to average wholesale electricity prices currently possible in U.S. markets with plentiful wind. Similar low-cost electricity pricing is possible from solar Power Purchase Agreements (PPA) although these prices are typically limited by renewable energy capacity factors.

08 HYDROGEN↗
DOE OSTI2022

Triton Initiative: FY22 Communications, Outreach, and Engagement End-of-Year Report

The Department of Energy (DOE) Water Power Technologies Office (WPTO) Triton Initiative supports the advancement of the marine energy (ME) industry through environmental monitoring research and technology development. This report presents the results and analysis of the Triton Initiative’s communications, outreach, and engagement (TCOE) efforts in fiscal year 2022. The primary TCOE goals were to: (1) educate and raise awareness of ME and the role of Triton's environmental monitoring research in supporting the industry; (2) build trust with audiences through transparent communications and outreach; and (3) evaluate and refine TCOE tactics based on feedback and metrics. To support these goals, the TCOE team used multiple platforms and approaches. Notable achievements include: (1) 12 newsletter issues sent to 185 subscribers with an average open rate of 56.4%. (2) 10 Triton Stories, resulting in 2,871 collective views contributing to 46% of all Triton website views. (3) 78 Triton-specific social media posts, which generated a total of 81,896 impressions, 1,037 post-clicks, and 7,814 video views. (4) 6,320 Triton website views with increased search engine optimization ranking in several categories. (5) 3 Triton researchers interviewed as guests on two different podcasts, Water Women and Big Deep: An Ocean Podcast. (6) A Triton special issue of the Journal of Marine Science and Engineering (JMSE) featuring 10 peer reviewed publications. All articles ranked in the top 25%, and two in the top 5%, for digital attention of all research outputs scored by Altmetric. (7) A seven-part webinar series called Triton Talks to share and discuss research and results from the research published in the JMSE special issue. Triton leveraged unique opportunities, particularly the JMSE special issue, to disseminate research results to end users, educate stakeholders, and gain valuable feedback. These concerted communication efforts increased exposure across platforms ultimately resulting in greater reach and access across audiences. Based on audience analyses of webinar attendees and newsletter subscribers, the TCOE team was able to successfully engage with general audiences, research partners, and ME stakeholders, including subject matter experts from government agencies, research organizations, and the regulatory community. The TCOE task established channels to gather input and create opportunities for two-way communication with people engaged with Triton’s outreach efforts. The feedback received will enable the TCOE team to support its goals for ongoing evaluation of outreach and engagement tools while continuing to build trust in the ME community and educate diverse audiences about the impactful research conducted by the Triton Initiative. This report is a Triton Initiative Fiscal Year 2022 Quarter 4 Milestone Deliverable due to the DOE WPTO Sponsor on 9/30/2022. An updated version to include data through 9/30/2022 will be delivered in October 2022.

16 TIDAL AND WAVE POWER↗
DOE OSTI2023

Coupled Long-Term Experiment and Model Investigation of the Differential Response of Plants and Soil Microbes in a Changing Permafrost Tundra Ecosystem

The major research goal of this project was to understand and quantify the fate of carbon stored in permafrost ecosystems using a combination of field and laboratory experiments to measure and model isotope ratios and carbon fluxes in a tundra ecosystem exposed to experimental warming. Field measurements centered on a two-factor experimental warming to increase air and soil temperatures alone, and in combination, at a tundra field site in Alaska. A second manipulation of water table was embedded within the warming treatment such that both major environmental factors (temperature, moisture) controlling ecosystem carbon dynamics were experimentally altered. The experiment was interfaced with modeling activities using both data assimilation and forward modeling approaches. Models were used to make forecasts of ecosystem carbon dynamics beyond the time frame and environmental space of the experiment itself. This project was a follow-on to previous work that made use of the same field manipulation; here we continued the experimental manipulation in order to test new hypotheses regarding long-term effects of warming and permafrost thaw and subsequent changes in moisture availability on ecosystem carbon dynamics. These results were linked with ongoing synthesis and model intercomparison activities through the Permafrost Carbon Network, which led to additional synthesis publications as a result of collaboration and data sharing from this project. As key outcomes, this project has produced new papers published in the peer-reviewed literature, archived datasets used for model-data intercomparisons, trained graduate students and postdoctoral researchers, and has raised awareness about the vulnerability of permafrost carbon to a wider audience.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2023

The Atlantic Multidecadal Oscillation: Key Drivers and Climate Impacts (Final Technical Report)

The goal of this project was to investigate the Atlantic multidecadal variability (AMV) using a hierarchical modeling framework to advance our process-level understanding on the respective roles of, and the feedback between, the key drivers of the AMV, in particular the ocean circulation associated with the Atlantic meridional overturning circulation and stochastic atmospheric forcing, primarily due to the North Atlantic Oscillation. The focus was primarily on the AMV due to natural variability, but the investigation will be extended to the possible modulation on the main characteristics of AMV under external climate forcing. Furthermore, we examined the impact of the AMV, with a special emphasis on the possible augmentation of predictability the AMV may bring to the regional weather and climate of North America, Western Europe, and the Arctic. Under this goal, we have published 15 peer-reviewed journal papers, and presented our results in more than 30 conferences over the project duration.

58 GEOSCIENCES↗
DOE OSTI2023

Polarized Resonant X-ray Scattering to Measure Molecular Orientation and Conformation in Organic Nanostructures

The ordering of organic (carbon-based) molecules into nanostructures drives useful materials properties for applications such as organic light emitting diodes, flexible batteries, and polymer nanocarriers. However, there is a current lack of techniques to measure this ordering. X-ray scattering techniques involving molecular resonances have shown promise in identifying molecular types, locations, and orientation. However, resonant soft X-ray scattering (RSoXS) techniques have not been developed even lacking basic optical models. The objectives achieved by this research were the development of methods, models, and analysis techniques that harness these resonant phenomena in X-ray scattering measurements to quantitatively probe ordering of organic molecules within devices and nanostructures. This award resulted in 11 peer reviewed publications with two others soon to be submitted. New physical models for X-ray scattering that accurately describe these complex molecular resonances enable measurements of how molecules assemble, orient and conform at the nanometer scale. These new techniques were applied to both organic electronic devices and aqueous nanoparticles being developed for hydrocarbon sequestration. This new measurement capability will enable characterization of structure-property relationships that lead to disruptive technologies of printable, stretchable, and biocompatible devices based on organic materials.

14 SOLAR ENERGY↗
DOE OSTI2022

Enhanced convection for higher module and system efficiency (Final Technical Report)

The goal of this work is to develop new solar photovoltaic (PV) modules and solar system-scale designs that promote an increase of the convective heat transfer coefficient of at least 40%, reducing the operating temperature of the solar PV panels, and leading to a boost on the annual energy yield by at least 5%. By achieving this goal, we further foresee decreasing solar panel degradation by +0.3%/year, reducing the LCOE by 2.9-4.5¢/kWh. Currently, this question and/or approach is not considered though it is a relevant factor in performance/efficiency. The technology proposed will be at a mature stage by the end of the project and could be aligned to be proven on a full-field test. PV users, installers and manufacturers will be interested in the technology due to the aforementioned benefits. The work was conducted through a suite of wind tunnel experiments, numerical simulations and field experiments. These were then evaluated through a correlation encompassing the entire data set and implementing findings into NREL SAM. The work resulted in eight peer reviewed publications with three others in preparation. The key results of the project are 1.) Showing the capability of increasing the solar farm power production by increasing the heat transfer coefficient; 2.) Providing strategies for achieving this through large scale arrangement manipulation (heights, spacings, angles), flow deflectors and vortex generators; 3.) Demonstrating scalability of results by comparing numerical simulations, wind tunnel experiments and field experiments; 4.) Providing a correlation to be able to capture the various arrangements while exploiting the heat transfer coefficient; and 5.) Proving the feasibility of such strategies and their capacity through a comprehensive techno-economic analysis. For the heat transfer coefficients, gains of 40% were attained and increases in power in the excess of 5% were observed. For heat mitigation strategies, consideration at the PV array scale were inter-panel spacing, panel height and panel angles while at the module level, wind breaks such as solid walls and selected gaps were evaluated as well as vortex generators on the panel. All proposed strategies saw an increase in heat transfer coefficient. For scalability, results were compared against field experiments and a correlation for the heat transfer quantity was attained leading to a parametric understanding of the variations and impact in the heat transfer coefficient independent of tools implemented (wind tunnel/numerical simulations). The strategies were also further assessed by a technoeconomic analysis finding improvements based on LCOE with respect to location (several states with varies atmospheric conditions/geographic locations) yielded different results. Improvements on this end were also observed especially towards the colder climates and when considering bi-facial modules. The quantitative demonstrations of such conclusions are provided in the main portion of this document with complementary results and their narration. Milestones and go/no-go points were successfully met in the project.

14 SOLAR ENERGY↗