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At least 685 records · Page 38
All sourcesNASA NTRSDOE OSTI
DOE OSTI2022

Direct Air Capture of CO 2 and Delivery to Photobioreactors for Algal Biofuel Production (Final Report)

A mobile DAC system was designed and constructed to pair with photobioreactors growing algae for biofuel production. The DAC system was designed as a versatile research system, rather than a compact production unit. The system was constructed and mounted on a mobile skid to facilitate transportation to the algae production site. Within the DAC system, CO 2 was captured using amine-loaded monoliths that allow for high CO 2 uptake with low pressure drop. The CO 2 is collected using a Global Thermostat patented temperature/vacuum swing adsorption (TVSA) process. Amine sorbents and process conditions were optimized to produce 10 to >20 g CO 2 .h-1. The stability of the amine sorbents was also studied, with sorbent modifications made to improve stability to degradation by oxidation. An Algenol-developed Spirulina strain (Arthrospira platensis AB2293) was selected as the production cyanobacterial strain. AB2293 cultured was inoculum for outdoor production following PBR installation by Algenol. The PBR system was composed of three independent PBRs, with each PBR composed of four hanging bags internally recirculated by a liquid turnover pump. The PBRs were operated outdoors in Atlanta, GA, and integrated with the DAC system. Algae were grown with similar productivity using DAC-CO 2 as algae grown using pure CO 2 obtained commercially (Airgas). Throughout the experimental duration, no discoloration was observed, and cellular morphology was consistent between the two experimental treatments. An LCA including lifecycle greenhouse gas emissions, full life cycle inventory of the Algenol system and the DAC system and integrated DAC+PBR system was developed. Lifecycle greenhouse gas emissions were calculated for capture of carbon dioxide using input from Global Thermostat and the National Renewable Energy Laboratory. Three scenarios for energy provision were evaluated: a natural gas combined heat and power system sized to meet the electricity requirement, a natural gas combined heat and power system sized to meet the process heat requirements, and a system without on-site power that procures the electricity from the grid. In all three cases, as expected, the major contributor to the emissions is the energy consumption associated with the desorption step of the DAC process. The LCA quantified the reduced potential energy and greenhouse gas emissions of heat and mass integration of DAC and Algenol compared to unintegrated DAC and Algenol systems. A life cycle assessment of the role of sorbent productivity and lifetime was also developed. The development of more robust, oxidation resistant DAC sorbents may enable small reductions in energy requirements and in lifecycle greenhouse gas emissions and other environmental impacts. NREL performed techno-economic analysis (TEA) to identify the integration scenario most likely to achieve a 15% cost reduction target versus the baseline. Heat and mass integration of DAC and the PBR is critical to minimizing the MFSP. The baseline case utilizes no heat and mass integration, and the DAC system provides 100% of the CO 2 required by the photobioreactors (20 tonnes/hr), operating for 12 hours/day capturing 40 tonnes CO 2 /operating hour. The minimum fuel selling price (MFSP) of ethanol calculated from the baseline case was $10.68/gal ethanol. This corresponds with a targeted MFSP of $9.07/gal ethanol (or 15% reduction). This target was achieved by integration Option 2a with the greatest cost reduction of 17.8% (or $8.78/gal) and integration Option 2b with a cost reduction of 16.4% (or $8.93/gal). Reductions in MFSP are attributed to two primary process considerations: (a) CO 2 storage at night reduces the capital expenses associated with DAC (i.e., increasing on-stream time); and (b) distributed DAC scenarios (DAC-PBR integration Options 2a and 2b) make use of boiler and DAC CHP flue gas CO 2 (free). Direct air capture on-stream time was one of the largest contributors to MFSP reduction.

09 BIOMASS FUELS↗
DOE OSTI2025

Advancing Aerosol Chemical Characterization and Vertical Profiling over the Southern Great Plains Using Uncrewed Aerial Sampling and Offline Aerosol Mass Spectrometry

Recent advancements in uncrewed aerial systems (UASs) and particulate matter (PM) analytical techniques have provided opportunities for atmospheric research. In this study, we deployed the Department of Energy’s fixed-wing ArcticShark UAS to examine PM 2.5 composition at varying altitudes─within and above the planetary boundary layer (PBL)─over the Southern Great Plains atmospheric observatory (SGP). A total of 22 flights were conducted across March, June, and August 2023. Composite filter samples were collected during each flight and analyzed with offline aerosol mass spectrometry (AMS), complemented by on-board real-time sensors and ground-based instrumentation, to provide a comprehensive view of regional aerosol characteristics. Results show clear vertical and seasonal differences in the aerosol composition. Relative to ground-level measurements, aloft samples exhibited shifts in the distribution of organic and inorganic PM, with the organic composition varying distinctly across seasons. Particulate organic nitrogen (ON) was elevated, with bulk compositions similar in March and June but strongly altered in August, likely driven by biomass burning and enhanced photochemical activity. Combined AMS and chemical ionization mass spectrometry analyses detected amines, amides, and amino acids. PM above the planetary boundary layer was enriched in oxidized organic aerosols, while ground-level PM contained higher nitrate and sulfate. Seasonal differences in aqueous-phase processing were also observed, which were strongest in March during persistent cloud cover and weaker in the drier August period, suggesting a shift from aqueous- to gas-phase SOA formation. In conclusion, these findings highlight the value of UAS in advancing PM measurements and vertical profiling of aerosol composition.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2024

Quantifying microbial roles in environmental iron oxidation via an integrated kinetics, `omics and metabolic modeling study (Final Report)

Iron oxyhydroxides are extremely reactive components of environmental systems, and therefore exert a strong influence on biogeochemical cycles. These oxyhydroxides strongly adsorb many biologically-relevant elements, including organic carbon and phosphate, as well as a wide range of metals including uranium and actinide species. Thus, the formation mechanism of iron oxyhydroxides are key to understanding both nutrient and contaminant cycling. Microorganisms can catalyze iron oxidation and promote the formation of Fe biominerals and thus are increasingly recognized as important players in biogeochemical cycling. However, it is completely unknown how much of environmental iron oxidation is biologically mediated versus abiotic, and various challenges in studying microbial iron oxidation have hindered accurate incorporation into hydrobiogeochemical models. The overarching goal of our work was to quantify and constrain microbial iron oxidation rates and use ‘omics to gain insight into the controls on this process, while developing tools to enable integration of biotic iron oxidation into hydrobiogeochemical models. Our work focused on the Savannah River Site (SRS) in South Carolina, where extensive microbial iron oxidation has been observed. At Tims Branch, part of the Argonne National Laboratory Wetland Hydrobiogeochemistry Science Focus Area (Argonne SFA), where groundwater discharges into a stream, iron-oxidizing microbial mats form and appear to be a major sink of uranium. In the wetlands that surround Tims Branch, there are wide swaths of iron microbial mats and flocs (mobilized mat). We measured biotic and abiotic iron oxidation rates using mats and water sampled from these sites and found that iron oxidation is primarily carried out by chemolithotrophic microorganisms. The resulting rate constants can be incorporated into models. These mats were characterized by metagenomics and metatranscriptomics, which showed that aerobic chemolithotrophs were the dominant iron-oxidizing bacteria (FeOB), and these included Gallionellaceae and Leptothrix, and possibly Rhodoferax, which is known as an Fe-reducer but may also oxidize Fe(II). This demonstrated that diverse FeOB can coexist and suggests that there are a range of niches and therefore drivers of chemolithotrophic iron oxidation. Analysis of reconstructed genomes strongly suggests that a major factor in diversity is carbon source, as genomes contained varied pathways for autotrophy and heterotrophy. We performed an in-depth analysis of Leptothrix ochracea genomes, since this sheath-former is one of the primary mat builders, yet its physiology remained unresolved. A combination of genomics, transcriptomics, and metabolic modeling suggest that L. ochracea grows mixotrophically using a combination of Fe(II) and organics for energy and both inorganic and organic carbon to create biomass. This contrasts with the largely autotrophic Gallionellaceae (Gallionella, Sideroxydans, and Ferriphaselus) also present in the mats and flocs. Remarkably, multiple FeOB, both Leptothrix and Gallionellaceae, showed activity in response to Fe(II) in live mat incubations. We tracked the gene expression of individual MAGs to Fe(II) and found that various autotrophic and heterotrophic FeOB responded to Fe(II), increasing expression of both carbon fixation and organic utilization genes. The results of the integrated field, kinetics, and omics studies give detailed insight into 1) the taxa that oxidize Fe, and 2) how they connect Fe, C, and N cycles. Towards the goal of connecting omics data to hydrobiogeochemical models, we worked with the KBase team to create a template metabolic model for chemolithotrophic iron oxidation. We initially modeled the well-characterized isolate Gallionellaceae Sideroxydans lithotrophicus, and also applied the model to the mixotroph L. ochracea. In all, we have characterized diverse FeOB in a representative wetland system and solved key problems that enable better incorporation of iron-oxidizing microbes into hydrobiogeochemical models.

54 ENVIRONMENTAL SCIENCES↗
NASA NTRS1996

Earth benefits of interdisciplinary CELSS-related research by the NSCORT in Bioregenerative Life Support

Earth benefits of research from the NSCORT in Bioregenerative Life Support will include the following: development of active control mechanisms for light, CO2, and temperature to maximize photosynthesis of crop plants during important phases of crop development; automation of crop culture systems; creation of novel culture systems for optimum productivity; creation of value-added crops with superior nutritional, yield, and waste-process characteristics; environmental control of food and toxicant composition of crops; new process technologies and novel food products for safe, nutritious, palatable vegetarian diets; creation of menus for healthful vegetarian diets with psychological acceptability; enzymatic procedures to degrade recalcitrant crop residues occurring in municipal waste; control-system strategies to ensure sustainabilty of a CELSS that will enable management of diverse complex systems on Earth.

NASA Discipline Number 93-10↗
DOE OSTI2022

A System Level Analysis of Ethanol Upgrading to Middle Distillates

We systematically study the upgrading of ethanol toward middle distillates with desired properties. To survey the large design space, we introduce a novel superstructure-based optimization framework integrating process design and fuel formulation. We show that biorefineries that produce middle distillates by upgrading lignocellulosic ethanol can have an energy return on investment (EROI) greater than 1. Additionally, we show that technological improvements can lead to significant increases in EROI. Furthermore, trade-offs between fuel properties and biorefinery profitability are established, showing how process economics are strongly influenced by fuel properties. In the case of diesel, the feasibility of producing high cetane number biofuels is demonstrated, coupled with a discussion of the technological requirements and costs to produce these superior fuels. It is also shown that the minimum fuel selling price (MFSP) can be reduced by increasing the biorefinery complexity. Lastly, we discuss the possibility of satisfying current and projected middle distillates demand in the U.S. using biofuels produced by ethanol upgrading, and we estimate the potential CO2 mitigation of these technologies.

09 BIOMASS FUELS↗
DOE OSTI2025

Minimum GHG emissions and energy consumption of U.S. PET and polyolefin packaging supply chains in a circular economy

There is a wide agreement on the urgency of transforming linear management of plastics towards a circular economy model. However, no clear pathways exist as to required recycling technologies involved and system-wide environmental impacts. This study explores such pathways in the U.S. for the most commonly used packaging plastics through a combination of mechanical and emerging advanced recycling technologies. A system optimization model aimed at minimizing environmental impacts was developed to determine optimal end-of-life (EOL) management and locations of existing and emerging U.S. recycling infrastructures. Our study includes material flows from virgin resin production through semi-manufacturing processes to existing EOL disposal and recycling processes. An optimized circular plastics packaging system achieved greenhouse gas (GHG) emission savings of up to 28% and cumulative energy demand (CED) savings of up to 46%, compared to the linear economy. Moreover, these savings of GHG emissions and CED impacts represent a reduction of 0.16% and 0.49% compared to annual U.S. GHG emissions and energy consumption in 2022, respectively. The optimal recycling rates and systems-level circularity ranged from 78–99% and 57–75%, respectively. Increased energy savings led to increased GHG emissions showing a potential trade-off between GHG emissions and energy. Analysis of 40 scenarios showed the importance of material collection distances, blend limit of mechanically recycled resins, process yields, and mandated recycling rates for achieving a sustainable circular economy of plastics.

09 - BIOMASS FUELS↗
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 OSTI2020

Hysteretic temperature sensitivity of wetland CH4 fluxes explained by substrate availability and microbial activity: Model Archive

This Modeling Archive is in support of an NGEE Arctic publication "Hysteretic temperature sensitivity of wetland CH4 fluxes explained by substrate availability and microbial activity" in the Journal Biogeosciences (https://doi.org/10.5194/bg-17-5849-2020), which includes the model data used in the publication. CH4 emissions from terrestrial systems are posited to increase, which can offset mitigation efforts and accelerate climate change. Yet, the accuracy of modeled CH4 emissions is sensitive to the prescribed CH4 production (or emission) temperature dependencies that are currently uncertain. Here, we use a comprehensive biogeochemistry model (ecosys) to investigate factors modulating CH4 production and emission rates across a permafrost thaw gradient encompassing a partly thawed bog and a fully thawed fen. We find that seasonally varying substrate availability drives lower and higher modeled methanogen biomass and activity, and thereby CH4 production, during the earlier and later periods of the thawed season, respectively. Package follows the Model data archiving guidelines with data in a *.zip file with three subfolders containing *.csv files and raw model output files; a data dictionary table (data_dictionary.csv) and two model output description tables (ecosys_plantspecies_output_notes.csv and ecosys_soil_ouput_notes.csv) to explain the format and meaning of individual output variables; and a user guide as a *.pdf. A detailed model description can be found in the supplement of (Grant, 2013). The ecosys source code is available at https://doi:10.5281/zenodo.3906642. The Next-Generation Ecosystem Experiments: Arctic (NGEE Arctic), was a research effort to reduce uncertainty in Earth System Models by developing a predictive understanding of carbon-rich Arctic ecosystems and feedbacks to climate. NGEE Arctic was supported by the Department of Energy's Office of Biological and Environmental Research. The NGEE Arctic project had two field research sites: 1) located within the Arctic polygonal tundra coastal region on the Barrow Environmental Observatory (BEO) and the North Slope near Utqiagvik (Barrow), Alaska and 2) multiple areas on the discontinuous permafrost region of the Seward Peninsula north of Nome, Alaska. Through observations, experiments, and synthesis with existing datasets, NGEE Arctic provided an enhanced knowledge base for multi-scale modeling and contributed to improved process representation at global pan-Arctic scales within the Department of Energy's Earth system Model (the Energy Exascale Earth System Model, or E3SM), and specifically within the E3SM Land Model component (ELM).

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2020

Using Low-Cost Measurement Systems to Investigate Air Quality: A Case Study in Palapye, Botswana

Exposure to particulate air pollution is a major cause of mortality and morbidity worldwide. In developing countries, the combustion of solid fuels is widely used as a source of energy, and this process can produce exposure to harmful levels of particulate matter with diameters smaller than 2.5 microns (PM 2.5 ). However, as countries develop, solid fuel may be replaced by centralized coal combustion, and vehicles burning diesel and gasoline may become common, changing the concentration and composition of PM 2.5 , which ultimately changes the population health effects. Therefore, there is a continuous need for in-situ monitoring of air pollution in developing nations, both to estimate human exposure and to monitor changes in air quality. In this study, we present measurements from a 5-week field experiment in Palapye, Botswana. We used a low-cost, highly portable instrument package to measure surface-based aerosol optical depth (AOD), real-time surface PM 2.5 concentrations using a third-party optical sensor, and time-integrated PM 2.5 concentration and composition by collecting PM 2.5 onto Teflon filters. Furthermore, we employed other low-cost measurements of real-time black carbon and time-integrated ammonia to help interpret the observed PM 2.5 composition and concentration information during the field experiment. We found that the average PM 2.5 concentration (9.5 μg∙m –3 ) was below the World Health Organization (WHO) annual limit, and this concentration closely agrees with estimates from the Global Burden of Disease (GBD) report estimates for this region. Sulfate aerosol and carbonaceous aerosol, likely from coal combustion and biomass burning, respectively, were the main contributors to PM 2.5 by mass (33% and 27% of total PM 2.5 mass, respectively). While these observed concentrations were on average below WHO guidelines, we found that the measurement site experienced higher concentrations of aerosol during first half our measurement period (14.5 μg∙m –3 ), which is classified as "moderately unhealthy" according to the WHO standard.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2023

High-moisture pelleting of corn stover using pilot- and commercial-scale systems: Impact of moisture content, L / D ratio and hammer mill screen size on pellet quality and energy consumption

Here, high-moisture pelleting of corn stover was tested in pilot- and commercial-scale systems. For the pilot-scale study, a 6.35 mm screen size hammer mill ground corn stover was reconditioned to moisture between 14 and 29.6% (w.b.), and 5, 7 and 9 L/D ratio pellet die were used. At 29% corn stover moisture content and L/D ratios of 5 and 9, the bulk density and durability of the pellets were ≤450 kg/m 3 and <90% and >540 kg/m 3 and >90%, respectively. Increasing the feedstock moisture and L/D ratio increased the pelleting energy. Increasing the hammer mill screen size to 11.11 mm reduced the bulk density but not the durability. The response surface models adequately described the pelleting process (R 2 ≥ 0.88), and analysis of variance showed a strong interaction between the process variables and pellet properties. Commercial-scale testing of high-moisture pelleting using 6.35 mm ground corn stover bales in the moisture range 24–26% (w.b.) produced pellets with a density of >675 kg/m 3 and durability of >98%, whereas increasing the hammer mill screen size to 11.11 mm reduced the bulk density by about 100 kg/m 3 but not the durability. The energy consumption of the commercial-scale unit operations for the high-moisture pelleting process was in the range 98–124 kW h/ton, which is 64–72% less energy than conventional pelleting that requires energy about 350 kW h/ton for biomass drying from 30% (w.b.) to 10% (w.b.) moisture content before pelleting. Pellets produced using high-moisture pelleting met International Organization for Standardization and Pellets Fuel Institute international standards. Published 2023. This article is a U.S. Government work and is in the public domain in the USA.

09 BIOMASS FUELS↗
DOE OSTI2023

Engineering custom morpho- and chemotypes of Populus for sustainable production of biofuels, bioproducts, and biomaterials

Humans have been modifying plant traits for thousands of years, first through selection (i.e., domestication) then modern breeding, and in the last 30 years, through biotechnology. These modifications have resulted in increased yield, more efficient agronomic practices, and enhanced quality traits. Precision knowledge of gene regulation and function through high-resolution single-cell omics technologies, coupled with the ability to engineer plant genomes at the DNA sequence, chromatin accessibility, and gene expression levels, can enable engineering of complex and complementary traits at the biosystem level. Populus spp., the primary genetic model system for woody perennials, are among the fastest growing trees in temperate zones and are important for both carbon sequestration and global carbon cycling. Ample genomic and transcriptomic resources for poplar are available including emerging single-cell omics datasets. To expand use of poplar outside of valorization of woody biomass, chassis with novel morphotypes in which stem branching and tree height are modified can be fabricated thereby leading to trees with altered leaf to wood ratios. These morphotypes can then be engineered into customized chemotypes that produce high value biofuels, bioproducts, and biomaterials not only in specific organs but also in a cell-type-specific manner. For example, the recent discovery of triterpene production in poplar leaf trichomes can be exploited using cell-type specific regulatory sequences to synthesize high value terpenes such as the jet fuel precursor bisabolene specifically in the trichomes. By spatially and temporally controlling expression, not only can pools of abundant precursors be exploited but engineered molecules can be sequestered in discrete cell structures in the leaf. The structural diversity of the hemicellulose xylan is a barrier to fully utilizing lignocellulose in biomaterial production and by leveraging cell-type-specific omics data, cell wall composition can be modified in a tailored and targeted specific manner to generate poplar wood with novel chemical features that are amenable for processing or advanced manufacturing. Precision engineering poplar as a multi-purpose sustainable feedstock highlights how genome engineering can be used to re-imagine a crop species.

09 BIOMASS FUELS↗
DOE OSTI2024

Understanding and modeling current and future coastal wetland methane dynamics (Final Report)

The coastal terrestrial-aquatic interface (TAI) is a highly dynamic component of the Earth system that plays a critical role in biogeochemical cycling. Due to its dynamic nature, the processes that regulate decomposition and methane (CH 4 ) emissions are of greater significance at the TAI than in upland systems. Despite this, we have limited mechanistic understanding of how climate stressors interact to regulate the electron acceptors and donors that determine decomposition pathways within TAIs, including the generation of hot spots and hot moments. Accurately modeling these processes is critical for incorporating the coastal TAI into Earth systems models, such as DOE’s E3SM. With previous DOE support, we adapted an aerobic terrestrial representation of decomposition using PFLOTRAN, a reactive flow and transport model, and added anerobic decomposition pathways, salinity, and oxygen (O 2 ) that fluctuates independently of water table level. However, because this model (PFLOTRAN TAI ) is based on decomposition rates and organic matter carbon to nitrogen ratios from terrestrial systems, its performance in TAI systems is currently limited by the lack of empirical data to properly parameterize variables. In addition, while PFLOTRAN TAI can simulate movement of O 2 into sediments, it is not currently capable of tracking the movement of CH 4 gas through plant tissues due to both current model structure and lack of available data. Our overall objective of the project was the increase our mechanistic understanding of CH 4 dynamics in response to environmental change, such that we can improve the representation of these dynamics in PFLOTRAN. We installed automated flux chambers in a new field-scale active soil warming experiment and set up marsh organs (mesocosms) to test effects of warming, flooding, and salinity. This resulted in a new dataset consisting of chamber-level CH 4 flux measurements across multiple sites, ecological conditions, and timeframes, as well as corresponding measurements on porewater chemistry, soil carbon quality, plant biomass, and redox reaction rates. Using these data, we improved PFLOTRAN TAI to more accurately model CH 4 dynamics and successfully tested our hypotheses. This grant contributed to the professional development of 3 postdocs, 4 undergraduate interns, 4 teacher interns, 17 technicians, and 15 participatory scientists. The automated chamber technology designed for this grant has also been shared with multiple new projects.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2024

Carbon Management Projects (CONNECT) Database and Explorer

Overview The Carbon Management Projects (CONNECT) Toolkit is an online exploratory visualization tool developed by the U.S. Department of Energy's (DOE) Office of Fossil Energy and Carbon Management (FECM) with support from other federal agencies such as the U.S. Environmental Protection Agency (EPA) and the U.S. Department of Transportation (DOT). It provides a single point of access to authoritative information on federal agency investment in a portfolio of research, development, and demonstration (RD&D) projects that have been publicly announced to advance technologies for point source carbon capture, carbon dioxide removal, transport, storage, and conversion, collectively referred to as carbon management. The RD&D programs covered in this tool are authorized by annual congressional appropriations ("Base Program") and the 2021 Infrastructure Investment and Jobs Act (IIJA). The tool also incorporates public information on other federal initiatives, such as the Regional Clean Hydrogen Hubs, and public information released by other government agencies, such as the Environmental Protection Agency's (EPA) and Primacy States’ Underground Injection Control Class VI permits and EPA’s facility level greenhouse gas (GHG) emissions. Developed in a geographic information system, the tool organizes carbon management projects into five groups based on the primary technology that a project aims to advance, each visually represented as a digital layer ("carbon management project layer"). Only federally funded projects are included, which can be awarded projects that are completed or ongoing, or projects that have been selected but are currently under negotiation. Project information can be viewed in the map or in the attribute table below it when turned on. In the map view, each project is displayed at either its host site (for field work), where available, or its performer site (project lead's location, further explained in the table below). Host sites and performer sites are represented in distinct icons. Several reference layers offer additional public information on infrastructural and natural resource environment for carbon management. These reference layers, combined with multiple geographical basemaps, enable users to visualize the carbon management project layers in context. Carbon management project information will be updated monthly based on feedback and information availability. Carbon management project layers Point Source Carbon Capture (PSC) This layer contains DOE-funded projects focused on capturing carbon dioxide (CO2) from power plants or industrial facilities. Carbon Dioxide Removal (CDR) This layer contains DOE-funded projects focused on capturing CO2 from the atmosphere, including direct air capture (DAC) and DAC hubs, direct ocean capture, enhanced mineralization, and biomass carbon removal and storage. For projects with multiple host sites, each of the sites are displayed individually with the project cost and cost sharing information representing the total for the entire project. Carbon Transport This layer contains DOE- and DOT-funded projects focused on CO2 transport. The Transport Research and Development sublayer contains projects that do not involve physical infrastructure; the Proposed Transport Corridor sublayer contains projects for which either a route for the transport infrastructure has been proposed or a general area for the transport infrastructure has been identified. Carbon Storage This layer contains DOE-funded key projects focused on CO2 storage. For projects with multiple field-work sites, each of the sites are displayed individually on the map with the project cost and cost sharing information representing the overall total for the entire project. Carbon Conversion This layer contains DOE-funded projects focused on converting CO2 into economically valuable products. Reference layers The following layers provide additional information in the geographic proximity of carbon management projects. Users should reference the original sources for more details (weblinks provided below and in pop-up windows on the map). Regional Clean Hydrogen Hub and Facility These layers illustrate the approximate areas of the Regional Clean Hydrogen Hubs announced by DOE's Office of Clean Energy Demonstrations (OCED) and the approximate locations of individual facilities that constitute the hubs (see "Where are the H2Hubs located?" on the webpage linked above). EPA Facility Level GHG Emissions (direct emitter) This layer shows direct CO2 emissions from stationary sources in 2022, using data extracted from EPA's Facility Level Information on GreenHouse gases Tool (FLIGHT). Captured and injected CO2 are not deducted from direct emitters’ total emissions. Contact EPA for additional details. Underground Injection Control Class VI permit/permit application This layer shows the locations of CO2 injection wells that are granted or in the process of applying for an Underground Injection Control Class VI permit by EPA or a Primacy State (currently Louisiana, North Dakota, and Wyoming). The URLs for the permits or permit applications are provided in the pop-up windows associated with the well locations. Contact EPA for additional details. Carbon Storage Resource This layer contains information on prospective CO2 storage resources in saline formations and oil and gas reservoirs provided by the National Carbon Sequestration Database and Geographic Information System (NATCARB) spatial database. Contact NETL for additional details. Existing CO2 pipeline This layer shows active CO2 pipelines based on information digitized from the map issued by the Pipeline and Hazardous Materials Safety Administration (PHMSA). Contact PHMSA for additional details.

Carbon Conversion↗
NASA NTRS2014

Novel Catalysts and Processing Technologies for Production of Aerospace Fuels from Non-Petroleum Raw Materials

Transportation fuels production (including aerospace propellants) from non-traditional sources (gases, waste materials, and biomass) has been an active area of research and development for decades. Reducing terrestrial waste streams simultaneous with energy conversion, plentiful biomass, new low-cost methane sources, and/or extra-terrestrial resource harvesting and utilization present significant technological and business opportunities being realized by a new generation of visionary entrepreneurs. We examine several new approaches to catalyst fabrication and new processing technologies to enable utilization of these nontraditional raw materials. Two basic processing architectures are considered: a single-stage pyrolysis approach that seeks to basically re-cycle hydrocarbons with minimal net chemistry or a two-step paradigm that involves production of supply or synthesis gas (mainly carbon oxides and H2) followed by production of fuel(s) via Sabatier or methanation reactions and/or Fischer-Tröpsch synthesis. Optimizing the fraction of product stream relevant to targeted aerospace (and other transportation) fuels via modeling, catalyst fabrication and novel reactor design are described. Energy utilization is a concern for production of fuels for either terrestrial or space operations; renewable sources based on solar energy and/or energy efficient processes may be mission enabling. Another important issue is minimizing impurities in the product stream(s), especially those potentially posing risks to personnel or operations through (catalyst) poisoning or (equipment) damage. Technologies being developed to remove (and/or recycle) heteroatom impurities are briefly discussed as well as the development of chemically robust catalysts whose activities are not diminished during operation. The potential impacts on future missions by such new approaches as well as balance of system issues are addressed.

space processing↗
DOE OSTI2026

Opportunities and challenges in process modeling and simulation of electrochemical systems

Electrochemical technologies have garnered intense interest in both academic research and industrial applications due to their potential to increase energy efficiency and reduce carbon footprint. However, electrochemical process fundamentals have been absent from the chemical process simulators available to millions of chemical engineers worldwide. To expedite process research and development of electrochemical technologies in the chemical industry, it is imperative that essential electrochemical process fundamentals be incorporated into process simulators to support modeling and simulation of electrochemical processes. Here, this study examines three process fundamentals key to the research and development of electrochemical processes: electrochemical reaction kinetics, electrolyte thermodynamics, and heat and mass transfer. It further illustrates application of these process fundamentals with a case study modeling an electrochemical process for the conversion of acrylonitrile to adiponitrile. The modeling example highlights the roles of applied voltage on reaction rates, and electron flow rates on the performance of electrochemical processes. It suggests that the applied voltage and electron flow rates are two unique concepts that should be included in simulators for electrochemical processes.

09 BIOMASS FUELS↗
DOE OSTI2022

Scale-up of microwave-assisted, continuous flow, liquid phase reactors: Application to 5-Hydroxymethylfurfural production

Microwave (MW) technology can be powerful for the electrification and intensification of chemical manufacturing. However, very few examples of scaled MW processes exist. In this work, we build a scaled, MW-assisted, continuous flow reactor for the processing of liquid phase chemistries with specific application to 5-hydroxymethylfurfural (HMF) production. Here, we demonstrate a corresponding computational fluid dynamics model to simulate the reactor’s temperature profile and performance, both of which are in good agreement with experiments. We construct a surrogate model to relate operating parameters to performance for guiding experiments, without demanding simulations, via active learning. Heat recirculation is demonstrated in this scaled reactor, further extending its scale and reducing the energy demand. An HMF yield of ~55 % and a productivity of 0.1 kg/hr, 8x higher than any other reactor, at a flowrate >20x than prior work, are demonstrated while maintaining energy efficiency of >98 %. A basic economic analysis estimates a $1.85/kg cost of HMF from fructose and >60 % reduction in CO 2 emissions than a conventional system without considering the impact of green electricity. We demonstrate that MW technology is well-applied to systems larger than the laboratory scale, and strategies to further reduction in cost and CO 2 are discussed.

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

The Cell Utilized Partitioning Model as a Predictive Tool for Optimizing Counter-Current Chromatography Processes

Counter-current chromatography (CCC) is capable of unique elution modes that isolate analytes using the movement of the stationary phase in addition to moving the mobile phase. These modes include elution-extrusion CCC (EECCC) and dual-mode CCC (DM CCC) that are not possible in traditional solid-liquid chromatography systems. Although EECCC and DM CCC are widely used to recover highly retained components, to our knowledge, optimizing the elution process in these modes with predictive models has not been reported. To address this gap, we developed a predictive model for CCC dubbed the Cell Utilized Partitioning (CUP) model. The CUP model accurately predicts the effluents of multicomponent separations in EECCC and DM CCC modes when compared to experimental data. Furthermore, CUP model simulations were extended to investigate the influence of operating and intrinsic parameters on the yield and productivity, and to compare the separation performances of EECCC and DM CCC in various conditions. The results demonstrate that low distribution constants, usually a KD less than 1, and a selectivity > 1.3, under specific flowrate ranges, increase both productivity and yield. From these results, generalized optimization and scaleup guidelines are proposed that can apply to research settings and to industrial processes to maximize preparative CCC performance.

BIOMASS FUELS,INORGANIC, ORGANIC, PHYSICAL, AND AN↗