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At least 1,531 records · Page 85

Final Report: Enhanced Algal Production of CA for Improved Atmospheric Delivery of CO2 To Ponds

Technologies that enable direct-air-capture (DAC) of CO2 and eliminate the need for a CO2 capture, storage, and distribution system would significantly reduce the cost of algal production, and greatly increase the volume of algae biomass that can be produced by enabling algae farms to be located anywhere. Such technologies include cultivation under high alkalinity/high pH conditions, which increase the driving force for CO2 absorption, and development of genetic tools and genetically engineered strains to decorate the surface of the algae with carbonic anhydrase (CA), enable secretion of CA by the algae, or more generally boost the performance of the carbon concentrating mechanism (CCM).

09 BIOMASS FUELS↗

On the roles of welding residual stresses in determination of fracture toughness in austenitic stainless steel SUS 304 pipeline girth welds

Welding residual stresses especially the high tensile stresses are proved to have negative impacts on the fatigue and fracture behaviors of welded structures. In this study, a virtual fabrication of test specimens from welding process to specimen preparation was carried out by numerical simulation. An austenitic stainless steel multi-pass pipe welding was simulated by transient thermal–mechanical finite element analysis, the residual stresses were then mapped into the test specimen to evaluate fracture toughness. The findings in this study confirmed that, residual stress can be high in a sub-sized compact tensile specimen, which may accelerate or hinder the crack propagation during actual fatigue and fracture tests as reported in recent years. The influence of the cutting location and orientation of the specimen on fracture performance was investigated systematically to provide a fundamental understanding of welding residual stress and necessary insights into the specimen preparation procedure. Considering the limitation of measuring techniques and the complexity of the stress distribution, the developed numerical model can be a very useful tool to elucidate the stress evolution and quantify the effect of remaining welding stress on fracture toughness.

Fracture behavior↗

Origin of water masses in Floridan Aquifer System revealed by 81 Kr

Groundwater in coastal aquifers serves as an essential resource in densely populated areas throughout the world. However, hydrological connection to the ocean leaves it at risk of salinization via changes in climate and hydrological cycles. Therefore, an accurate hydrological characterization of coastal aquifers is of the utmost importance. Although localized salinization of shallow aquifers has commonly been studied, geochemical constraints on the time scale of regional freshwater and seawater in coastal aquifers are limited especially in carbonate aquifers. Such information is not only crucial for water resource management, but also for understanding solute flux over the land-ocean boundary and for interpreting the geochemical signatures that each water mass carries. Toward this goal, we report tracer-based, subsurface residence times of groundwater in the Floridan Aquifer System in southern Florida, which is one of the most productive aquifers on Earth. The first application of Kr 81-an emerging tracer of old groundwater-to this aquifer has identified freshwater recharge during the last glacial period as anticipated from previous studies using other geochemical tools including radiocarbon, stable isotopes and noble gas concentrations. Moreover, freshwater of Holocene age was also detected at 100 km-distance from the recharge area, suggesting the possibility of an active flow system in the upgradient region. A contribution of fossil seawater that predates the last glacial maximum was locally identified, suggesting slow seawater circulation and limited but significant solute flux from the ocean into the aquifer for dolomitization. This also implies that the deep saline coastal groundwater can potentially serve as a paleo-seawater archive.

58 GEOSCIENCES↗

Metabolic flux optimization of iterative pathways through orthogonal gene expression control: Application to the β-oxidation reversal

Balancing relative expression of pathway genes to minimize flux bottlenecks and metabolic burden is one of the key challenges in metabolic engineering. This is especially relevant for iterative pathways, such as reverse β-oxidation (rBOX) pathway, which require control of flux partition at multiple nodes to achieve efficient synthesis of target products. Here, we develop a plasmid-based inducible system for orthogonal control of gene expression (referred to as the TriO system) and demonstrate its utility in the rBOX pathway. Leveraging effortless construction of TriO vectors in a plug-and-play manner, we simultaneously explored the solution space for enzyme choice and relative expression levels. Remarkably, varying individual expression levels led to substantial change in product specificity ranging from no production to optimal performance of about 90% of the theoretical yield of the desired products. We obtained titers of 6.3 g/L butyrate, 2.2 g/L butanol and 4.0 g/L hexanoate from glycerol in E. coli, which exceed the best titers previously reported using equivalent enzyme combinations. Since a similar system behavior was observed with alternative termination routes and higher-order iterations, we envision our approach to be broadly applicable to other iterative pathways besides the rBOX. Here, considering that high throughput, automated strain construction using combinatorial promoter and RBS libraries remain out of reach for many researchers, especially in academia, tools like the TriO system could democratize the testing and evaluation of pathway designs by reducing cost, time and infrastructure requirements.

59 BASIC BIOLOGICAL SCIENCES↗

Sequential Doping of Ladder-Type Conjugated Polymers for Thermally Stable n-Type Organic Conductors

Doping of organic semiconductors is a powerful tool to optimize the performance of various organic (opto)electronic and bioelectronic devices. Despite recent advances, the low thermal stability of the electronic properties of doped polymers still represents a significant obstacle to implementing these materials into practical applications. Hence, the development of conducting doped polymers with excellent long-term stability at elevated temperatures is highly desirable. Here, we report on the sequential doping of the ladder-type polymer poly(benzimidazobenzophenanthroline) (BBL) with a benzimidazole-based dopant (i.e., N-DMBI). By combining electrical, UV–vis/infrared, X-ray diffraction, and electron paramagnetic resonance measurements, we quantitatively characterized the conductivity, Seebeck coefficient, spin density, and microstructure of the sequentially doped polymer films as a function of the thermal annealing temperature. Importantly, we observed that the electrical conductivity of N-DMBI-doped BBL remains unchanged even after 20 h of heating at 190 °C. This finding is remarkable and of particular interest for organic thermoelectrics.

36 MATERIALS SCIENCE↗

Targeting Mycobacterium tuberculosis Persistence through Inhibition of the Trehalose Catalytic Shift

Tuberculosis (TB), caused by Mycobacterium tuberculosis (Mtb), is the leading cause of death worldwide by infectious disease. Treatment of Mtb infection requires a six-month course of multiple antibiotics, an extremely challenging regimen necessitated by Mtb’s ability to form drug-tolerant persister cells. Mtb persister formation is dependent on the trehalose catalytic shift, a stress-responsive metabolic remodeling mechanism in which the disaccharide trehalose is liberated from cell surface glycolipids and repurposed as an internal carbon source to meet energy and redox demands. Here, using a biofilm-persister model, metabolomics, and cryo-electron microscopy (EM), we found that azidodeoxy- and aminodeoxy-d-trehalose analogues block the Mtb trehalose catalytic shift through inhibition of trehalose synthase TreS (Rv0126), which catalyzes the isomerization of trehalose to maltose. Out of a focused eight-member compound panel constructed by chemoenzymatic synthesis, the natural product 2-trehalosamine exhibited the highest potency and significantly potentiated first- and second-line TB drugs in broth culture and macrophage infection assays. We also report the first structure of TreS bound to a substrate analogue inhibitor, obtained via cryo-EM, which revealed conformational changes likely essential for catalysis and inhibitor binding that can potentially be exploited for future therapeutic development. Our results demonstrate that inhibition of the trehalose catalytic shift is a viable strategy to target Mtb persisters and advance trehalose analogues as tools and potential adjunctive therapeutics for investigating and targeting mycobacterial persistence.

60 APPLIED LIFE SCIENCES↗

Informing selection of drugs for COVID-19 treatment through adverse events analysis

Coronavirus disease 2019 (COVID-19) is an ongoing pandemic and there is an urgent need for safe and effective drugs for COVID-19 treatment. Since developing a new drug is time consuming, many approved or investigational drugs have been repurposed for COVID-19 treatment in clinical trials. Therefore, selection of safe drugs for COVID-19 patients is vital for combating this pandemic. Our goal was to evaluate the safety concerns of drugs by analyzing adverse events reported in post-market surveillance. We collected 296 drugs that have been evaluated in clinical trials for COVID-19 and identified 28,597,464 associated adverse events at the system organ classes (SOCs) level in the FDA adverse events report systems (FAERS). We calculated Z-scores of SOCs that statistically quantify the relative frequency of adverse events of drugs in FAERS to quantitatively measure safety concerns for the drugs. Analyzing the Z-scores revealed that these drugs are associated with different significantly frequent adverse events. Our results suggest that this safety concern metric may serve as a tool to inform selection of drugs with favorable safety profiles for COVID-19 patients in clinical practices. Caution is advised when administering drugs with high Z-scores to patients who are vulnerable to associated adverse events.

59 BASIC BIOLOGICAL SCIENCES↗

NaCl aggregation in water at elevated temperatures and pressures: Comparison of classical force fields

The properties of water vary dramatically with temperature and density. This can be exploited to control its effectiveness as a solvent. Thus, supercritical water is of keen interest as solvent in many extraction processes. The low solubility of salts in lower density supercritical water has even been suggested as a means of desalination. The high temperatures and pressures required to reach supercritical conditions can present experimental challenges during collection of required physical property and phase equilibria data, especially in salt-containing systems. Molecular simulations have the potential to be a valuable tool for examining the behavior of solvated ions at these high temperatures and pressures. However, the accuracy of classical force fields under these conditions is unclear. We have, therefore, undertaken a parametric study of NaCl in water, comparing several salt and water models at 200 bar–600 bar and 450 K–750 K for a range of salt concentrations. We report a comparison of structural properties including ion aggregation, hydrogen bonding, density, and static dielectric constants. All of the force fields qualitatively reproduce the trends in the liquid phase density. An increase in ion aggregation with decreasing density holds true for all of the force fields. The propensity to aggregate is primarily determined by the salt force field rather than the water force field. This coincides with a decrease in the water static dielectric constant and reduced charge screening. While a decrease in the static dielectric constant with increasing NaCl concentration is consistent across all model combinations, the salt force fields that exhibit more ionic aggregation yield a slightly smaller dielectric decrement.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

1st Computational Physics School for Fusion Research (2019 CPS-FR)

The rising number of applications of machine learning and computational statistics in fusion energy research requires flexibility in adopting a growing variety of tools. The Computational Physics School for Fusion Research (CPS-FR) aims at providing young researchers with critical skill sets to deal with modern fusion energy research challenges. The School aims at covering essentials of: Computational Statistics, Machine Learning, Deep Learning and optimization methods, Parallel Programming and HPC. As the first edition of the CPS-FR just concluded, this report highlights its main results and summarizes its contents.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗

Methodology to Generate Decay Gamma Sources for the Second Target Station Full Target Assembly

This report details the specifics of applying the Position-Averaged Method to the target wedges and staves. The methodology used to calculate the decay gamma sources for a single target wedge to the calculation of the Second Target Station (STS) target assembly activation and the resulting decay gamma source terms are detailed in this report. The methodology has been applied to the entire STS target assembly including all of the target wedges, staves, shaft, and drive. The target staves and shaft have been vertically segmented to ensure the decay gamma source gradient is sufficiently captured. MCNP ® Code Version 6.2.0 with the RNUCS patch coupled with CINDER2008 from the AARE V1.0 package are the main tools used to calculate the decay gamma source terms.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗

ATEAM4Py: An Efficient and Scalable Python-Based Model for Charging Demand

This report details the development and implementation of ATEAM4Py, a Python-based simulation model that projects demand for battery electric vehicle (BEV) charging based on adoption trends and consumer behavior. With Exelon’s support, Argonne National Laboratory converted the original Java-based Agent-based Transportation Energy Analysis Model (ATEAM) into Python, resulting in a faster and more efficient tool for forecasting the timing, location, and scale of charging demand growth. ATEAM4Py tackles key challenges in simulation efficiency and runtime, supporting the strategic development of cost-effective grid capacity expansion strategies and ensuring reliable service for stakeholders.

33 ADVANCED PROPULSION SYSTEMS↗

Port Technical Assistance Program: A Proposed Initiative to Support U.S. Ports Through Energy Innovation

This document highlights the crucial importance of the maritime sector within the United States (U.S.) economy, serving as a key node for trade and global goods transportation. U.S. ports are currently grappling with challenges posed by rising shipping demands, the health impacts of diesel fuel reliance, and the technology adoptions of global trade partners due to increasing environmental regulations. This document proposes forming a technical assistance program, led by Pacific Northwest National Laboratory (PNNL), to help U.S. ports transition to sustainable energy solutions that not only improve environmental and community outcomes, but also enhance resilience to unexpected weather events and reduce pressure on local utilities. Coordinated by PNNL, this initiative would offer a web-based platform of consolidated resources and tools for comprehensive strategic planning and cost-benefit analysis. It also seeks to establish a collaborative network between ports and national laboratories to facilitate the sharing of best practices. The document suggests that optimizing resource allocation and providing tailored support could be achieved through strategic categorization of ports within this network, with relevant attributes and examples detailed in the report. The anticipated benefits of such a program could include increased efficiency and cost savings in port operations and the advancement of scientific innovation via alternative energy research. Also, it could enhance economic growth and competitiveness in international trade by enabling ports to meet shipping demands and develop resilient critical infrastructure through informed, long-term strategies.

33 ADVANCED PROPULSION SYSTEMS↗

Quantifying air quality co-benefits to industrial decarbonization: the local Air Emissions Tracking Atlas

Many decarbonization technologies have the added co-benefit of reducing short-lived climate pollutants, such as particulate matter (PM), nitrogen oxides (NO x ), and sulfur dioxide (SO 2 ), creating a unique opportunity for identifying strategies that promote both climate change solutions and opportunities for air quality improvement. However, stakeholders and decision-makers may struggle to quantify how these co-benefits will impact public health for the communities most affected by industrial air pollution. To address this problem, the LOCal Air Emissions Tracking Atlas (LOCAETA) fills a data availability and analysis gap by providing estimated air quality benefits from industrial decarbonization options, such as carbon capture and storage (CCS). These co-benefits are calculated using an algorithm that connects disparate datasets that separately report greenhouse gas emissions and other pollutants at U.S. industrial facilities. Version 1.0 of LOCAETA displays the estimated primary PM 2.5 emission reduction co-benefits from additional pretreatment equipment for CCS on industrial and power facilities across the state of Louisiana, as well as the potential for VOC and NH 3 generation. The emission reductions are presented in the tool alongside facility pollutant emissions information and relevant air quality, environmental, demographic, and public health datasets, such as air toxics cancer risk, satellite and in situ pollutant measurements, and population vulnerability metrics. LOCAETA enables regulators, policymakers, environmental justice communities, and industrial and commercial users to compare and contrast quantifiable public health benefits due to air quality impacts from various climate change mitigation strategies using a free and publicly-available tool. Additional pollutant reductions can be calculated using the same methodology and will be available in future versions of the tool.

29 ENERGY PLANNING, POLICY, AND ECONOMY↗

Real-Sim Interface: Enabling Multi-resolution Simulation and X-in-the-Loop Development for Connected and Automated Vehicles

We report connected and automated vehicles (CAVs) can bring safety, mobility, and energy benefits to transportation systems. Ideally, CAV applications would be fully evaluated and validated prior to real-world implementation. However, many technical challenges in both software and hardware hinder the process. To comprehensively evaluate all aspects of CAV applications, an integrated evaluation environment is needed with various simulation tools from different domains. In the current literature, there lacks a well-developed interface to enable multi-resolution simulation of vehicle, traffic, virtual environment, and hardware-in-the-loop (HIL) simulation. In this work, a modular and flexible interface is developed to enable multi-resolution vehicle and traffic co-simulation for CAV applications. This interface is built upon Oak Ridge National Laboratory’s (ORNL’s) Real-Sim approach, can support various simulation tools and real-time X-in-the-loop (XIL) simulations, and is based on network communication protocols. The network communication delays are analyzed for simultaneous connection of up to 20 simulators. Then, two example applications are studied to demonstrate the potential usage of the Real-Sim interface: (1) a centralized merging scenario where the dynamics of two ego vehicles are emulated with detailed vehicle and powertrain dynamics models and (2) a signal-controller-in-the-loop (SCIL) evaluation where one intersection of the simulated traffic scenario is controlled by a physical signal controller. This Real-Sim interface is a tool that allows researchers to bring real, tangible hardware and software into simulated environments to comprehensively evaluate and support a wide variety of CAV applications.

33 ADVANCED PROPULSION SYSTEMS↗

Harmonising the land-use flux estimates of global models and national inventories for 2000–2020

As the focus of climate policy shifts from pledges to implementation, there is a growing need to track progress on climate change mitigation at the country level, particularly for the land-use sector. Despite new tools and models providing unprecedented monitoring opportunities, striking differences remain in estimations of anthropogenic land-use CO 2 fluxes between, on the one hand, the national greenhouse gas inventories (NGHGIs) used to assess compliance with national climate targets under the Paris Agreement and, on the other hand, the Global Carbon Budget and Intergovernmental Panel on Climate Change (IPCC) assessment reports, both based on global bookkeeping models (BMs). Recent studies have shown that these differences are mainly due to inconsistent definitions of anthropogenic CO 2 fluxes in managed forests. Countries assume larger areas of forest to be managed than BMs do, due to a broader definition of managed land in NGHGIs. Additionally, the fraction of the land sink caused by indirect effects of human-induced environmental change (e.g. fertilisation effect on vegetation growth due to increased atmospheric CO 2 concentration) on managed lands is treated as non-anthropogenic by BMs but as anthropogenic in most NGHGIs. We implement an approach that adds the CO 2 sink caused by environmental change in countries' managed forests (estimated by 16 dynamic global vegetation models, DGVMs) to the land-use fluxes from three BMs. This sum is conceptually more comparable to NGHGIs and is thus expected to be quantitatively more similar. Our analysis uses updated and more comprehensive data from NGHGIs than previous studies and provides model results at a greater level of disaggregation in terms of regions, countries and land categories (i.e. forest land, deforestation, organic soils, other land uses). Our results confirm a large difference (6.7 GtCO 2 yr —1 ) in global land-use CO 2 fluxes between the ensemble mean of the BMs, which estimate a source of 4.8 GtCO 2 yr —1 for the period 2000–2020, and NGHGIs, which estimate a sink of —1.9 GtCO 2 yr —1 in the same period. Most of the gap is found on forest land (3.5 GtCO 2 yr —1 ), with differences also for deforestation (2.4 GtCO 2 yr —1 ), for fluxes from other land uses (1.0 GtCO 2 yr —1 ) and to a lesser extent for fluxes from organic soils (0.2 GtCO 2 yr —1 ). By adding the DGVM ensemble mean sink arising from environmental change in managed forests (—6.4 GtCO 2 yr —1 ) to BM estimates, the gap between BMs and NGHGIs becomes substantially smaller both globally (residual gap: 0.3 GtCO 2 yr —1 ) and in most regions and countries. However, some discrepancies remain and deserve further investigation. For example, the BMs generally provide higher emissions from deforestation than NGHGIs and, when adjusted with the sink in managed forests estimated by DGVMs, yield a sink that is often greater than NGHGIs. In summary, this study provides a blueprint for harmonising the estimations of anthropogenic land-use fluxes, allowing for detailed comparisons between global models and national inventories at global, regional and country levels. This is crucial to increase confidence in land-use emissions estimates, support investments in land-based mitigation strategies and assess the countries' collective progress under the Global Stocktake of the Paris Agreement.

54 ENVIRONMENTAL SCIENCES↗

An Evaluation of Three Dimensional Scene Reconstruction Tools for Safeguards Applications

Over the past 5 years, advances in digital imaging and image processing have enabled everyday computing hardware, such as that found on laptops and even phones, to easily create 3D models of scenes from a series of still images. This field is broadly known as photogrammetry. For safeguards applications, a safeguards inspector could evaluate a 3D model of a facility (such as an enrichment plant or the top of a reactor) constructed from multiple photos instead of reviewing each photo individually. This report compares the detailed capabilities of a particular commercial offering (Quidient) that Oak Ridge National Laboratory (ORNL) has investigated in depth with the general capabilities provided in the industry and recommends areas where the general technology could be pursued for potential safeguards applications.

98 NUCLEAR DISARMAMENT, SAFEGUARDS, AND PHYSICAL P↗

Occurrence Causal Analysis Report: Inadvertent Reaction During the Pressuring of Energetic Material

On June 30, 2020, an inadvertent reaction occurred during pressing of the energetic material pentaerythritol tetranitrate (PETN). The location of the event was the energetic component Rapid Prototype Facility (RPF), where similar operations performed on a variety of energetic materials are routinely provided for customers throughout Sandia National Laboratories (SNL). A background on pressing of energetic materials is provided to enhance clarity in the description of the event. This background includes a description of the equipment, materials, and tooling present during the event.

36 MATERIALS SCIENCE↗

Probing Ultrafast Electron (De)localization Dynamics in Mixed Valence Complexes Using Femtosecond X-ray Spectroscopy (Final Report)

The central goal of this proposal was to directly visualize and quantify how electronic correlations, vibronic couplings, and local solute-solvent interactions control intramolecular electron motion on the femtosecond time scale. The proposed research program focused on solvated Ruthenium (Ru) based mixed-valence complexes, a prototypical class of transition-metal complexes, which are of significant interest for their potential applications in photochemical energy conversion. Electron movements following photochemical excitation are closely coupled with atomic/vibrational and solvent motion. To disentangle these various components requires tools designed to directly probe electron correlations and vibronic coupling (coherently coupled motions of electronic and vibrational coordinates) on the timescale of electron motion in the solution phase.

36 MATERIALS SCIENCE↗