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

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At least 793 records · Page 44

Can Third-Body Stabilization of Bimolecular Collision Complexes in Cold Molecular Clouds Happen?

For more than half a century, networks of radiative association, dissociative recombination, and bimolecular reactions have been postulated to drive the low-temperature chemistry of cold molecular clouds. Third-body stabilizations of collision complexes have been assumed to be 'irrelevant' due to short lifetime of such complexes. Here, we conduct crossed molecular beam studies of ground state atomic silicon with diacetylene in combination with electronic structure calculations and microcanonical kinetics models operating under cold molecular cloud conditions. Our combined experimental, electronic structure, and microcanonical kinetics modelling investigations provide compelling evidence that three-body collisions of molecular hydrogen with long-lived reaction intermediates accessed through intersystem crossing are prevalent deep inside molecular clouds. This concept might be exportable to reactions involving polycyclic aromatic hydrocarbons thus affording a versatile machinery to complex organics via third-body stabilizations of bimolecular collision complexes deep inside cold molecular clouds.

astrochemistry↗

MOOSE Reactor Module: An Open-Source Capability for Meshing Nuclear Reactor Geometries

The U.S. Department of Energy (DOE) Nuclear Energy Advanced Modeling and Simulation (NEAMS) program has developed numerous physics solvers utilizing the open-source Multiphysics Object-Oriented Simulation Environment (MOOSE) framework for multiphysics reactor analysis. These solvers require input finite element meshes representing the discretized spatial domain. Typically, reactor analysts turn to licensed tools for the creation of reactor geometry meshes. Recently, open-source functionality has been added to the MOOSE framework to mesh common reactor geometries and improve MOOSE-based nuclear reactor application user workflows. The new functionality is primarily contained in the new Reactor module of MOOSE and includes support for hexagonal pins, assemblies, and cores, extended Cartesian geometry support, options for modeling static and rotating control drums within a hexagonal assembly, core periphery triangulation, and automatic tagging of pin, assembly, plane, and depletion regions for easier post processing of physics results. A set of reactor geometry mesh builder objects further streamlines the construction of hexagonal and Cartesian cores and allows mapping of materials to regions during mesh generation. The meshes produced with the MOOSE Reactor module may be used directly within MOOSE-based applications or exported as Exodus II files for use in other finite element solvers. The tools have been demonstrated and verified using a variety of NEAMS physics solvers on a range of reactor applications, including a sodium-cooled fast reactor core analysis using Griffin, a fast reactor assembly thermal deformation analysis using MOOSE Tensor Mechanics, and a heat pipe–cooled microreactor coupled analysis using Griffin, Bison, and Sockeye. MOOSE’s Reactor module provides significant advantages compared to the use of external meshing tools when analyzing Cartesian and hexagonal reactor lattices using MOOSE-based applications: immediate accessibility (open-source) to the end user, low barrier to entry for new users, speed of mesh generation, volume preservation of meshed fuel pins, and simplification of analysis workflow when used in conjunction with MOOSE-based applications.

99 GENERAL AND MISCELLANEOUS↗

Contribution of carbon pricing to meeting a mid-century net zero target

A mid-century net zero target creates a challenge for reducing the emissions of emissions-intensive, trade-exposed sectors with high cost mitigation options. These sectors include aluminium, cement, chemicals, iron and steel, lime, pulp and paper and petroleum refining. Available studies agree that decarbonization of these sectors is possible by mid-century if more ambitious policies are implemented soon. Existing carbon pricing policies have had limited impact on the emissions of these sectors because their marginal abatement costs almost always exceed the tax rate or allowance price. But emissions trading systems with free allowance allocations to emissions-intensive, trade-exposed sectors have minimized the adverse economic impacts and associated leakage. Internationally coordinated policies are unlikely, so implementing more ambitious policies creates a risk of leakage. This paper presents policy packages a country can implement to accelerate emission reduction by these sectors with minimal risk of leakage. To comply with international trade law the policy packages differ for producers whose goods compete with imports in the domestic market and producers whose goods are exported. Carbon pricing is a critical component of each package due its ability to minimize the risk of adverse economic impacts on domestic industry, support innovation and generate revenue. The revenue can be used to assist groups adversely impacted by the domestic price and production changes due to carbon pricing and to build public support for the policies.

54 ENVIRONMENTAL SCIENCES↗

Investigating the future supply distribution of industrial grade wood pellets in the global bioenergy market

This study analyzes the potential resource distribution in global competitive feedstock markets for industrial grade wood pellets. Based on historic trade patterns and expected future production and demand structures, a set of potential buyers and sellers of industrial grade wood pellets are simulated for 2022, 2030, and 2040. In contrast to previous trade modeling efforts, this study assumes a fully competitive market, i.e., excluding long-term contract arrangements, to show resource distributions under a potential future commodity market. This is done via a non-cooperative bi-level Stackelberg leader-follower game model. Of particular interest is the potential impact of international feedstock competition on the availability of US feedstock resources. The model results show that the main destinations for US wood pellet exports typically pay 10-20% more per tonne than the domestic market. The results show that domestic wood pellets are available to US industry at prices higher than the expected $88 per tonne delivered.

09 BIOMASS FUELS↗

Representation and evolution of urban weather boundary conditions in downtown Chicago

Our study presents a novel computing technique for data exchange and coupling between a high-resolution weather simulation model and a building energy model, with a goal of evaluating the impact of urban weather boundary conditions on energy performance of urban buildings. The Weather Research and Forecasting (WRF) model is initialized with the operational High-Resolution Rapid Refresh (HRRR) dataset to provide hourly weather conditions over the Chicago region. We utilize the building footprint, land use, and building stock datasets to generate building energy models using EnergyPlus. We mapped the building exterior surfaces to local air nodes to import simulated microclimate data and to export buildings' heat emissions to their local environment. Preliminary experiments for a test area in Chicago show that predicted building cooling energy use differs by about 4.7% for the selected date when compared with simulations using TMY weather data and without considering the urban microclimate boundary conditions.

32 ENERGY CONSERVATION, CONSUMPTION, AND UTILIZATI↗

Biomass offsets little or none of permafrost carbon release from soils, streams, and wildfire: an expert assessment

As the permafrost region warms, its large organic carbon pool will be increasingly vulnerable to decomposition, combustion, and hydrologic export. Models predict that some portion of this release will be offset by increased production of Arctic and boreal biomass; however, the lack of robust estimates of net carbon balance increases the risk of further overshooting international emissions targets. Precise empirical or model-based assessments of the critical factors driving carbon balance are unlikely in the near future, so to address this gap, we present estimates from 98 permafrost-region experts of the response of biomass, wildfire, and hydrologic carbon flux to climate change. Results suggest that contrary to model projections, total permafrost-region biomass could decrease due to water stress and disturbance, factors that are not adequately incorporated in current models. Assessments indicate that end-of-the-century organic carbon release from Arctic rivers and collapsing coastlines could increase by 75% while carbon loss via burning could increase four-fold. Experts identified water balance, shifts in vegetation community, and permafrost degradation as the key sources of uncertainty in predicting future system response. In combination with previous findings, results suggest the permafrost region will become a carbon source to the atmosphere by 2100 regardless of warming scenario but that 65%–85% of permafrost carbon release can still be avoided if human emissions are actively reduced.

arctic↗

Resolution matters when modeling climate change in headwaters of the Colorado River

The continued growth of Southwestern cities depends on reliable water export from Rocky Mountain headwaters, which provide ~85% of Colorado River Basin (CRB) streamflow. Despite being more sensitive to warming temperatures, alpine systems are simplified in the regional-scale models currently in use to plan for future water supply. We used an integrated hydrologic model that couples groundwater and surface water with snow and vegetation processes to examine the effect of topographic simplifications as a result of grid coarsening in a representative CRB headwater basin. High-resolution (100 m) simulations predicted headwater streamflow losses of 16% by 2050 while coarse-resolution (1 km) simulations predict only 12%, suggesting that regional-scale models (coarser than 1 km) likely overestimate future Colorado River Basin water supplies.

54 ENVIRONMENTAL SCIENCES↗

Fire reduces riverine DOC concentration draining a watershed and alters post-fire DOC recovery patterns

Abstract The loading of dissolved organic carbon (DOC) from soils to inland waters and ultimate transport to the ocean is a critical flux pathway in the terrestrial biosphere carbon cycle. Fires can significantly affect this flux through biogeochemical processes related to oxidation and mobilization of DOC in the soil. Therefore, in order to accurately estimate and model terrestrial carbon storage and export to the marine environment, we need to better understand the effects of fire on DOC flux. In this analysis, we compiled available observational data sets from seven watersheds across the conterminous United States generally spanning the years 1999–2019. We used these data sets to examine the effects of fire on riverine DOC concentration draining a watershed to study both the immediate impacts and the post-fire recovery patterns. Our results suggest that these fires result in an immediate decrease in riverine DOC concentration draining the watershed by 26 ± 15%, and the time required for DOC concentrations to recover to pre-fire levels was estimated to be, on average, approximately 9 months. During recovery, DOC concentration was 24 ± 11% lower than the long-term average for the watershed. In addition, the larger the proportion of the watershed that burned, the greater the concentration decrease and the longer the time period for post-fire recovery.

54 ENVIRONMENTAL SCIENCES↗

Increased extreme rains intensify erosional nitrogen and phosphorus fluxes to the northern Gulf of Mexico in recent decades

Abstract Soil erosion delivers enormous amounts of macro-nutrients including nitrogen (N) and phosphorus (P) from land to rivers, potentially sustaining water column bioavailable nutrient levels for decades. In this study, we represent erosional N and P fluxes in the Energy Exascale Earth System Model (E3SM) and apply the model to the continental United States. We estimate that during 1991–2019 soil erosion delivers 775 Gg yr −1 (1 Gg = 10 9 g) of particulate N (PN) and 328 Gg yr −1 of particulate P (PP) on average to the drainage basins of the northern Gulf of Mexico, including the Mississippi/Atchafalaya River and other rivers draining to the Texas Gulf and the Eastern Gulf. Our model simulation shows that in these rivers PP is the dominant P constituent and over 55% of P exported by erosion comes from soil P pools that could become bioavailable within decades. More importantly, we find that during 1991–2019 erosional N and P fluxes increase at rates of about 15 Gg N yr −1 and 6 Gg P yr −1 , respectively, due to increased extreme rains in the Mississippi/Atchafalaya river basin, and this intensification of erosional N and P fluxes drive the significant increase of riverine PN and PP yields to the northern Gulf of Mexico. With extreme rains projected to increase with warming, erosional nutrient fluxes in the region would likely continue to rise in the future, thus complicating the effort of reducing eutrophication in the inland and coastal waters.

54 ENVIRONMENTAL SCIENCES↗

Assessing the sequestration time scales of some ocean-based carbon dioxide reduction strategies

Abstract Ocean-based carbon dioxide (CO 2 ) removal (CDR) strategies are an important part of the portfolio of approaches needed to achieve negative greenhouse gas emissions. Many ocean-based CDR strategies rely on injecting CO 2 or organic carbon (that will eventually become CO 2 ) into the ocean interior, or enhancing the ocean’s biological pump. These approaches will not result in permanent sequestration, because ocean currents will eventually return the injected CO 2 back to the surface, where it will be brought into equilibrium with the atmosphere. Here, a model of steady state global ocean circulation and mixing is used to assess the time scales over which CO 2 injected in the ocean interior remains sequestered from the atmosphere. There will be a distribution of sequestration times for any single discharge location due to the infinite number of pathways connecting a location at depth with the sea surface. The resulting probability distribution is highly skewed with a long tail of very long transit times, making mean sequestration times much longer than typical time scales. Deeper discharge locations will sequester purposefully injected CO 2 much longer than shallower ones and median sequestration times are typically decades to centuries, and approach 1000 years in the deep North Pacific. Large differences in sequestration times occur both within and between the major ocean basins, with the Pacific and Indian basins generally having longer sequestration times than the Atlantic and Southern Oceans. Assessments made over a 50 year time horizon illustrates that most of the injected carbon will be retained for injection depths greater than 1000 m, with several geographic exceptions such as the Western North Atlantic. Ocean CDR strategies that increase upper ocean ecosystem productivity with the goal of exporting more carbon to depth will have mainly a short-term influence on atmospheric CO 2 levels because ∼70% will be transported back to the surface ocean within 50 years. The results presented here will help plan appropriate ocean CDR strategies that can help limit climate damage caused by fossil fuel CO 2 emissions.

54 ENVIRONMENTAL SCIENCES↗

Future evolution of virtual water trading in the United States electricity sector

Abstract Future transformations in the electricity sector could entail major shifts in power sector technology mixes and electricity trade, with consequences for the trading of virtual water. Previous virtual water trade studies largely focus on historical timeframes. We explore, for the first time, future—through 2050—virtual water trade driven by electricity trade under a range of future electricity sector transformation scenarios using the United States as an example. Under a business-as-usual scenario, virtual water trading in 2050 decreases by 3% relative to 2015 levels. By contrast, virtual water trading increases respectively by 3%, 26%, and 32%, in scenarios characterized by higher socioeconomic growth, higher potential for transmission expansion, and low-carbon transitions. These increases are driven by electricity generation expansion in the western U.S., resulting in higher virtual water trade to the east. In addition, we find that as electricity generation shifts west, an increased amount of nonrenewable groundwater will be consumed to generate electricity that is supplied to the east. Independent of scenario, the US electricity grid largely relies on virtual water exports from only a few states. Our study highlights the need for integrated and national strategies to manage the water and electric systems.

29 ENERGY PLANNING, POLICY, AND ECONOMY↗

From legacy contamination to watershed systems science: a review of scientific insights and technologies developed through DOE-supported research in water and energy security

Abstract Water resources, including groundwater and prominent rivers worldwide, are under duress because of excessive contaminant and nutrient loads. To help mitigate this problem, the United States Department of Energy (DOE) has supported research since the late 1980s to improve our fundamental knowledge of processes that could be used to help clean up challenging subsurface problems. Problems of interest have included subsurface radioactive waste, heavy metals, and metalloids (e.g. uranium, mercury, arsenic). Research efforts have provided insights into detailed groundwater biogeochemical process coupling and the resulting geochemical exports of metals and nutrients to surrounding environments. Recently, an increased focus has been placed on constraining the exchanges and fates of carbon and nitrogen within and across bedrock to canopy compartments of a watershed and in river–floodplain settings, because of their important role in driving biogeochemical interactions with contaminants and the potential of increased fluxes under changing precipitation regimes, including extreme events. While reviewing the extensive research that has been conducted at DOE’s representative sites and testbeds (such as the Oyster Site in Virginia, Savannah River Site in South Carolina, Oak Ridge Reservation in Tennessee, Hanford in Washington, Nevada National Security Site in Nevada, Riverton in Wyoming, and Rifle and East River in Colorado), this review paper explores the nature and distribution of contaminants in the surface and shallow subsurface (i.e. the critical zone) and their interactions with carbon and nitrogen dynamics. We also describe state-of-the-art, scale-aware characterization approaches and models developed to predict contaminant fate and transport. The models take advantage of DOE leadership-class high-performance computers and are beginning to incorporate artificial intelligence approaches to tackle the extreme diversity of hydro-biogeochemical processes and measurements. Recognizing that the insights and capability developments are potentially transferable to many other sites, we also explore the scientific implications of these advances and recommend future research directions.

54 ENVIRONMENTAL SCIENCES↗

Boosting Thailand’s palm oil yield with advanced seasonal predictions

Palm oil, an indispensable global commodity, plays a crucial role in Thailand's economy (Maluin et al 2020). This versatile product, found in everything from food to biodiesel and industrial applications (Kamil and Omar 2017, Chiarawipa et al 2020), cements Thailand's position as the third-largest producer in the world. The industry is particularly vital in the southern regions, where most plantations are located (Dallinger 2011), providing employment opportunities in rural areas and bolstering the nation's GDP and foreign exchange earnings through exports. However, oil palm productivity hinges on climatic conditions, with precipitation patterns being especially influential. Both local climate and remote forces like El Niño-Southern Oscillation (ENSO) significantly impact production. In neighboring Malaysia, research by Kamil and Omar (2017) has uncovered the consequential role of ENSO events on precipitation and, subsequently, palm oil productivity.

54 ENVIRONMENTAL SCIENCES↗

Positive correlation between wood δ 15 N and stream nitrate concentrations in two temperate deciduous forests

Abstract A limitation to understanding drivers of long-term trends in terrestrial nitrogen (N) availability in forests and its subsequent influence on stream nitrate export is a general lack of integrated analyses using long-term data on terrestrial and aquatic N cycling at comparable spatial scales. Here we analyze relationships between stream nitrate concentrations and wood δ 15 N records (n = 96 trees) across five neighboring headwater catchments in the Blue Ridge physiographic province and within a single catchment in the Appalachian Plateau physiographic province in the eastern United States. Climatic, acidic deposition, and forest disturbance datasets were developed to elucidate the influence of these factors on terrestrial N availability through time. We hypothesized that spatial and temporal variation of terrestrial N availability, for which tree-ring δ 15 N records serve as a proxy, affects the variation of stream nitrate concentration across space and time. Across space at the Blue Ridge study sites, stream nitrate concentration increased linearly with increasing catchment mean wood δ 15 N. Over time, stream nitrate concentrations decreased with decreasing wood δ 15 N in five of the six catchments. Wood δ 15 N showed a significant negative relationship with disturbance and acidic deposition. Disturbance likely exacerbated N limitation by inducing nitrate leaching and ultimately enhancing vegetative uptake. As observed elsewhere, lower rates of acidic deposition and subsequent deacidification of soils may increase terrestrial N availability. Despite the ephemeral modifications of terrestrial N availability by these two drivers and climate, long-term declines in terrestrial N availability were robust and have likely driven much of the declines in stream nitrate concentration throughout the central Appalachians.

54 ENVIRONMENTAL SCIENCES↗

Severe declines in hydraulic capacity and associated carbon starvation drive mortality in seawater exposed Sitka-spruce (Picea sitchensis) trees

Abstract Sea-level rise is causing widespread tree mortality of coastal forests, with large consequences on the Earth system as a result of these forests’ importance in carbon and nutrient export. The mechanisms of mortality under these conditions are, however, poorly tested. We used wood anatomy traits, wood δ 13 C, and tree radial growth to retrospectively assess the physiological process of seawater effects on whole tree xylem hydraulic capacity, gas exchange, and radial growth. During the latter stages of mortality (2018–2019), we directly measured metrics of water use and carbon metabolism across trees having crowns ranging from fully foliated to completely defoliated to investigate mortality processes at the sub-annual scale. Upon seawater exposure, soil salinity increased and allocation to hydraulic function declined, resulting in a dramatic reduction in water supply to the crown, increased crown-level water stress, and subsequent crown foliage loss. Simultaneously, leaf-level photosynthetic capacity declined steeply with increasing salinity. The combined loss of crown foliage area and photosynthetic rates per unit leaf area promoted carbon starvation, while no evidence of hydraulic failure was observed. These results elucidate mechanisms of coastal forest death under seawater exposure, enabling more accurate modeling in the future.

54 ENVIRONMENTAL SCIENCES↗

TranSyT , an innovative framework for identifying transport systems

The importance and rate of development of genome-scale metabolic models have been growing for the last few years, increasing the demand for software solutions that automate several steps of this process. However, since TRIAGE’s release, software development for the automatic integration of transport reactions into models has stalled. Here, in this paper, we present the Transport Systems Tracker (TranSyT). Unlike other transport systems annotation software, TranSyT does not rely on manual curation to expand its internal database, which is derived from highly curated records retrieved from the Transporters Classification Database and complemented with information from other data sources. TranSyT compiles information regarding transporter families and proteins, and derives reactions into its internal database, making it available for rapid annotation of complete genomes. All transport reactions have GPR associations and can be exported with identifiers from four different metabolite databases. TranSyT is currently available as a plugin for merlin v4.0 and an app for KBase.

59 BASIC BIOLOGICAL SCIENCES↗

SCIP: a single-cell image processor toolbox

Abstract Summary Each cell is a phenotypically unique individual that is influenced by internal and external processes, operating in parallel. To characterize the dynamics of cellular processes one needs to observe many individual cells from multiple points of view and over time, so as to identify commonalities and variability. With this aim, we engineered a software, ‘SCIP’, to analyze multi-modal, multi-process, time-lapse microscopy morphological and functional images. SCIP is capable of automatic and/or manually corrected segmentation of cells and lineages, automatic alignment of different microscopy channels, as well as detect, count and characterize fluorescent spots (such as RNA tagged by MS2-GFP), nucleoids, Z rings, Min system, inclusion bodies, undefined structures, etc. The results can be exported into *mat files and all results can be jointly analyzed, to allow studying not only each feature and process individually, but also find potential relationships. While we exemplify its use on Escherichia coli, many of its functionalities are expected to be of use in analyzing other prokaryotes and eukaryotic cells as well. We expect SCIP to facilitate the finding of relationships between cellular processes, from small-scale (e.g. gene expression) to large-scale (e.g. cell division), in single cells and cell lineages. Availability and implementation http://www.ca3-uninova.org/project_scip Supplementary information Supplementary data are available at Bioinformatics online.

Martins, Leonardo (ORCID:0000000333512910)↗

VIRULIGN: fast codon-correct alignment and annotation of viral genomes

Abstract Summary Virus sequence data are an essential resource for reconstructing spatiotemporal dynamics of viral spread as well as to inform treatment and prevention strategies. However, the potential benefit of these applications critically depends on accurate and correctly annotated alignments of genetically heterogeneous data. VIRULIGN was built for fast codon-correct alignments of large datasets, with standardized and formalized genome annotation and various alignment export formats. Availability and implementation VIRULIGN is freely available at https://github.com/rega-cev/virulign as an open source software project. Supplementary information Supplementary data is available at Bioinformatics online.

Libin, Pieter J. K. (ORCID:000000033906758X)↗