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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 163 records · Page 9
All sourcesNASA NTRSDOE OSTI
DOE OSTI2017

Large-scale fire suppression modeling of corrugated cardboard boxes on wood pallets in rack-storage configurations

In this study, the fire growth and suppression models in FireFOAM were validated for rack-storage commodities consisting of two solid fuels, namely corrugated cardboard boxes and hardwood pallets, which are referred to as Class 2 commodity. Validation experiments included two fire-growth and two fire-suppression configurations with different rack-storage array heights (3 and 5 tiers). In the suppression study, standard-response upright ceiling sprinklers (K-factor of 160 lpm/bar1/2) were used. The time-resolved chemical heat release rates obtained from the experiments were used to validate the fire growth model. The observed sprinkler activations and fire-spread patterns were used to validate the suppression model. This study identified that lateral flame spread is primarily enabled by flames impinging on the commodity's bottom surfaces. This study also showed that obstructions, such as wood pallets, can significantly impede convective and radiative heat transfer to the underside of the commodity, reducing the lateral flame spread rate. Fire-suppression modeling revealed that both surface water transport and lateral flame spread rates are important when predicting fire-suppression behavior. Therefore, as the rack-storage array height increases, so does the water transport time, which results in the fire becoming more difficult to control. Likewise, as the lateral spread rate increases, e.g., as occurs in the absence of wood pallets, fire-suppression also becomes more difficult.

Engineering↗
DOE OSTI2015

Next-generation Algorithms for Assessing Infrastructure Vulnerability and Optimizing System Resilience

This report summarizes the work performed under the project project Next-Generation Algorithms for Assessing Infrastructure Vulnerability and Optimizing System Resilience. The goal of the project was to improve mathematical programming-based optimization technology for infrastructure protection. In general, the owner of a network wishes to design a network a network that can perform well when certain transportation channels are inhibited (e.g. destroyed) by an adversary. These are typically bi-level problems where the owner designs a system, an adversary optimally attacks it, and then the owner can recover by optimally using the remaining network. This project funded three years of Deon Burchett's graduate research. Deon's graduate advisor, Professor Jean-Philippe Richard, and his Sandia advisors, Richard Chen and Cynthia Phillips, supported Deon on other funds or volunteer time. This report is, therefore. essentially a replication of the Ph.D. dissertation it funded in a format required for project documentation. The thesis had some general polyhedral research. This is the study of the structure of the feasible region of mathematical programs, such as integer programs. For example, an integer program optimizes a linear objective function subject to linear constraints, and (nonlinear) integrality constraints on the variables. The feasible region without the integrality constraints is a convex polygon. Careful study of additional valid constraints can significantly improve computational performance. Here is the abstract from the dissertation: We perform a polyhedral study of a multi-commodity generalization of variable upper bound flow models. In particular, we establish some relations between facets of single- and multi- commodity models. We then introduce a new family of inequalities, which generalizes traditional flow cover inequalities to the multi-commodity context. We present encouraging numerical results. We also consider the directed edge-failure resilient network design problem (DRNDP). This problem entails the design of a directed multi-commodity flow network that is capable of fulfilling a specified percentage of demands in the event that any G arcs are destroyed, where G is a constant parameter. We present a formulation of DRNDP and solve it in a branch-column-cut framework. We present computational results.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2017

An Open Source Extensible Smart Energy Framework

Aggregated distributed energy resources are the subject of much interest in the energy industry and are expected to play an important role in meeting our future energy needs by changing how we use, distribute and generate electricity. This energy future includes an increased amount of energy from renewable resources, load management techniques to improve resiliency and reliability, and distributed energy storage and generation capabilities that can be managed to meet the needs of the grid as well as individual customers. These energy assets are commonly referred to as Distributed Energy Resources (DER). DERs rely on a means to communicate information between an energy provider and multitudes of devices. Today DER control systems are typically vendor-specific, using custom hardware and software solutions. As a result, customers are locked into communication transport protocols, applications, tools, and data formats. Today’s systems are often difficult to extend to meet new application requirements, resulting in stranded assets when business requirements or energy management models evolve. By partnering with industry advisors and researchers, an implementation DER research platform was developed called the Smart Energy Framework (SEF). The hypothesis of this research was that an open source Internet of Things (IoT) framework could play a role in creating a commodity-based eco-system for DER assets that would reduce costs and provide interoperable products. SEF is based on the AllJoynTM IoT open source framework. The demonstration system incorporated DER assets, specifically batteries and smart water heaters. To verify the behavior of the distributed system, models of water heaters and batteries were also developed. An IoT interface for communicating between the assets and a control server was defined. This interface supports a series of “events” and telemetry reporting, similar to those defined by current smart grid communication standards. The results of this effort demonstrated the feasibility and application potential of using IoT frameworks for the creation of commodity-based DER systems. All of the identified commodity-based system requirements were met by the AllJoyn framework. By having commodity solutions, small vendors can enter the market and the cost of implementation for all parties is reduced. Utilities and aggregators can choose from multiple interoperable products reducing the risk of stranded assets. Based on this research it is recommended that interfaces based on existing smart grid communication protocol standards be created for these emerging IoT frameworks. These interfaces should be standardized as part of the IoT framework allowing for interoperability testing and certification. Similarly, IoT frameworks are introducing application level security. This type of security is needed for protecting application and platforms and will be important moving forward. Recommendations are that along with DER-based data model interfaces, platform and application security requirements also be prescribed when IoT devices support DER applications.

25 ENERGY STORAGE↗
DOE OSTI2014

Uncertainties in Life Cycle Greenhouse Gas Emissions from Advanced Biomass Feedstock Logistics Supply Chains in Kansas

To meet Energy Independence and Security Act (EISA) cellulosic biofuel mandates, the United States will require an annual domestic supply of about 242 million Mg of biomass by 2022. To improve the feedstock logistics of lignocellulosic biofuels and access available biomass resources from areas with varying yields, commodity systems have been proposed and designed to deliver on-spec biomass feedstocks at preprocessing “depots”, which densify and stabilize the biomass prior to long-distance transport and delivery to centralized biorefineries. The harvesting, preprocessing, and logistics (HPL) of biomass commodity supply chains thus could introduce spatially variable environmental impacts into the biofuel life cycle due to needing to harvest, move, and preprocess biomass from multiple distances that have variable spatial density. This study examines the uncertainty in greenhouse gas (GHG) emissions of corn stover logisticsHPL within a bio-ethanol supply chain in the state of Kansas, where sustainable biomass supply varies spatially. Two scenarios were evaluated each having a different number of depots of varying capacity and location within Kansas relative to a central commodity-receiving biorefinery to test GHG emissions uncertainty. Monte Carlo simulation was used to estimate the spatial uncertainty in the HPL gate-to-gate sequence. The results show that the transport of densified biomass introduces the highest variability and contribution to the carbon footprint of the logistics HPL supply chain (0.2-13 g CO 2 e/MJ). Moreover, depending upon the biomass availability and its spatial density and surrounding transportation infrastructure (road and rail), logistics HPL processes can increase the variability in life cycle environmental impacts for lignocellulosic biofuels. Within Kansas, life cycle GHG emissions could range from 24 to 41 g CO 2 e/MJ depending upon the location, size and number of preprocessing depots constructed. However, this range can be minimized through optimizing the siting of preprocessing depots where ample rail infrastructure exists to supply biomass commodity to a regional biorefinery supply system

09 BIOMASS FUELS↗
NASA NTRS1979

Preserving Perishables (Dormavac)

A new commercial product that can preserve perishable commodities for weeks without freezing, so that they can be shipped fresh without the cost of air freight, has been developed by Grumman Corporation, Bethpage, Long Island, New York. The development benefited from the company's experience in developing the environmental control system for the Lunar Module, which delivered Apollo astronauts to the surface of the moon. Called Dormavac, the system provides a commodity-preserving environment within an aluminum container that can be transported by truck, rail or ship. Dormavac creates a cold-but above freezing-environment with high relative humidity and very low air pressure. The saturated air minimizes commodity weight loss and the air is automatically changed several times an hour to flush away odors and harmful gases released by the commodities. According to company literature, Dormavac significantly extends the transportation life of perishables. For example, pork has a normal cold storage life of about seven days, beef two weeks and tomatoes three weeks; with Dormavac, pork remains fresh for three weeks, beef more than six weeks and tomatoes seven weeks or more. Dormavac is manufactured and marketed by Grumman Allied Industries, Woodbury, New York. In developing the system, Grumman Allied drew upon the technological resources of another company subsidiary, Grumman Aerospace. Engineers who had earlier worked on Lunar Module environmental control brought their know-how and experience to the Dormavac development.

Source record↗
NASA NTRS2010

Agricultural Productivity Forecasts for Improved Drought Monitoring

Water stresses on agricultural crops during critical phases of crop phenology (such as grain filling) has higher impact on the eventual yield than at other times of crop growth. Therefore farmers are more concerned about water stresses in the context of crop phenology than the meteorological droughts. However the drought estimates currently produced do not account for the crop phenology. US Department of Agriculture (USDA) and National Oceanic and Atmospheric Administration (NOAA) have developed a drought monitoring decision support tool: The U.S. Drought Monitor, which currently uses meteorological droughts to delineate and categorize drought severity. Output from the Drought Monitor is used by the States to make disaster declarations. More importantly, USDA uses the Drought Monitor to make estimates of crop yield to help the commodities market. Accurate estimation of corn yield is especially critical given the recent trend towards diversion of corn to produce ethanol. Ethanol is fast becoming a standard 10% ethanol additive to petroleum products, the largest traded commodity. Thus the impact of large-scale drought will have dramatic impact on the petroleum prices as well as on food prices. USDA's World Agricultural Outlook Board (WAOB) serves as a focal point for economic intelligence and the commodity outlook for U.S. WAOB depends on Drought Monitor and has emphatically stated that accurate and timely data are needed in operational agrometeorological services to generate reliable projections for agricultural decision makers. Thus, improvements in the prediction of drought will reflect in early and accurate assessment of crop yields, which in turn will improve commodity projections. We have developed a drought assessment tool, which accounts for the water stress in the context of crop phenology. The crop modeling component is done using various crop modules within Decision Support System for Agrotechnology Transfer (DSSAT). DSSAT is an agricultural crop simulation system, which integrates the effects of soil, crop phenotype, weather, and management options. It has been in use for more than 15 years by researchers, growers and has become a de-facto standard in crop modeling communities spanning over 100 countries. The meteorological forcings to DSSAT are provided by NASA s National Land Data Assimilation System (NLDAS) datasets. NLDAS is a framework that incorporates atmospheric forcing and land parameter values along with land surface models to diagnose and predict the state of the land surface.

Limaye, Ashutosh↗
NASA NTRS2016

Human Exploration Spacecraft Testbed for Integration and Advancement (HESTIA)

The proposed paper will cover ongoing effort named HESTIA (Human Exploration Spacecraft Testbed for Integration and Advancement), led at the National Aeronautics and Space Administration (NASA) Johnson Space Center (JSC) to promote a cross-subsystem approach to developing Mars-enabling technologies with the ultimate goal of integrated system optimization. HESTIA also aims to develop the infrastructure required to rapidly test these highly integrated systems at a low cost. The initial focus is on the common fluids architecture required to enable human exploration of mars, specifically between life support and in-situ resource utilization (ISRU) subsystems. An overview of the advancements in both integrated technologies, in infrastructure, in simulation, and in modeling capabilities will be presented, as well as the results and findings of integrated testing,. Due to the enormous mass gear-ratio required for human exploration beyond low-earth orbit, (for every 1 kg of payload landed on Mars, 226 kg will be required on Earth), minimization of surface hardware and commodities is paramount. Hardware requirements can be minimized by reduction of equipment performing similar functions though for different subsystems. If hardware could be developed which meets the requirements of both life support and ISRU it could result in the reduction of primary hardware and/or reduction in spares. Minimization of commodities to the surface of mars can be achieved through the creation of higher efficiency systems producing little to no undesired waste, such as a closed-loop life support subsystem. Where complete efficiency is impossible or impractical, makeup commodities could be manufactured via ISRU. Although, utilization of ISRU products (oxygen and water) for crew consumption holds great promise of reducing demands on life support hardware, there exist concerns as to the purity and transportation of commodities. To date, ISRU has been focused on production rates and purities for propulsion needs. The meshing of requirements between all potential users, producers, and cleaners of oxygen and water is crucial to guiding the development of technologies which will be used to perform these functions. Various new capabilities are being developed as part of HESTIA, which will enable the integrated testing of these technologies. This includes the upgrading of a 20' diameter habitat chamber to eventually support long duration (90+ day) human-in-the-loop testing of advanced life support systems. Additionally, a 20' diameter vacuum chamber is being modified to create Mars atmospheric pressures and compositions. This chamber, designated the Mars Environment Chamber (MEC), will eventually be upgraded to include a dusty environment and thermal shroud to simulate conditions on the surface of Mars. In view that individual technologies will be in geographically diverse locations across NASA facilities and elsewhere in the world, schedule and funding constraints will likely limit the frequency of physical integration. When this is the case, absent subsystems can be either digitally or physically simulated. Using the Integrated Power Avionics and Software (iPAS) environment, HESTIA is able to bring together data from various subsystems in simulated surroundings, insert faults, errors, time delays, etc., and feed data into computer models or physical systems capable of reproducing the output of the absent subsystems for the consumption of a local subsystems. Although imperfect, this capability provides opportunities to test subsystem integration and interactions at a fraction of the cost. When a subsystem technology is too immature for integrated testing, models can be produced using the General-Use Nodal Network Solver (GUNNS) capability to simulate the overall system performance. In doing so, even technologies not yet on the drawing board can be integrated and overall system performance estimated. Through the integrated development of technologies, as well as of the infrastructure to rapidly and at a low cost, model, simulate, and test subsystem technologies early in their development, HESTIA is pioneering a new way of developing the future of human space exploration.

Banker, Brian F.↗
DOE OSTI2018

A Visual Atlas on Strategic Trade

Strategic trade concerns global trade flows of items with strategic military value. Items include goods with exclusive military use, but also dual-use items that can have both military and civil uses. Many countries require licenses for trade in strategic items as a measure of non-proliferation. For example, items listed for trade control by multilateral export control arrangements, such as the Nuclear Suppliers Group (NSG), typically are considered strategic goods. Analysts and officials involved in strategic trade control often lack quantitative global understanding of relevant trade patterns that would help them focus control and enforcement efforts, select companies for outreach and audit, target transactions for verification and inspection, and assess the potential economic impact of trade control policies. Many are unaware of available open source data on international trade that can inform these issues. Many do not know how to make use of such data or lack the tools necessary to do so. A book of charts dubbed a ‘Strategic Trade Atlas’ was developed to illustrate global trade flows of strategic goods and raise awareness of the availability and utility of open source trade data. The Atlas was prepared for the World Customs Organization (WCO) and its Member States to support their planning and execution of Strategic Trade Control Enforcement (STCE) operations. It offers macroscopic graphical representations of global trade flows classified under Harmonized System (HS) codes associated by the WCO with commodities described in its STCE Implementation Guide. While these HS codes are understood to also encompass many non-strategic items, they nevertheless provide a good overview of potentially strategic trade flows. These include HS codes covering nuclear and nuclear-related commodities listed by the NSG, such as uranium, heavy water, graphite, carbon fiber, nickel powder, beryllium, aluminum tubes, vacuum pumps, valves, machine tools, cameras, and many others. The Atlas uses trade data from the Base pour l’Analyse du Commerce International (BACI), a statistical elaboration of public UN Comtrade data. BACI data reconciles trade flows, taking into account asymmetries in import and export trade valuation. The data visualization approach facilitates rapid sense making, pattern recognition, and anomaly detection. Country-based profiles summarize vast amounts of data into readily understandable graphical representations of each country’s primary strategic imports and exports and their main trading partners. Commodity-based profiles provide a global view of major exporters, importers, and trade patterns for each commodity. These insights can inform the risk management approach employed by customs to allocate enforcement and compliance efforts.

customs controls↗
DOE OSTI2023

Nuclear Trade Atlas 2016-2020

Building on prior work developing a Strategic Trade Atlas promoting understanding of global trade flows of strategic goods, a Nuclear Trade Atlas was developed based on publicly available trade data. The Nuclear Trade Atlas examines trade patterns and trends for seventeen commodities based on a two-step assessment of the trade’s nuclear relevance: first estimating the probability that trade classified under a given Harmonized System (HS) code represents a specific commodity included in the export control lists of the Nuclear Suppliers Group, and second estimating the probability that the listed, often dual-use, commodity would be indicative of nuclear use. These estimates combine to provide a measure of the likelihood trade classified under a given HS code may be nuclear relevant. By exclusively focusing on the HS codes most highly ranked by this measure, the resulting data visualizations comprising the Nuclear Trade Atlas provide those responsible for regulating or monitoring nuclear trade greater understanding of relevant global trading patterns and trends. The Atlas includes both commodity- and country-based views of nuclear trade. It is published as a book and as an interactive tool. Besides trade data, the interactive Atlas also includes data about countries’ non-proliferation commitments, allowing users to take this information into consideration while analyzing specific trade flows.

strategic trade, world customs organization, trade↗
DOE OSTI2023

Improving the accuracy of freight mode choice models: A case study using the 2017 CFS PUF data set and ensemble learning techniques

Here, the US Census Bureau has collected two rounds of experimental data from the Commodity Flow Survey, providing shipment-level characteristics of nationwide commodity movements, published in 2012 (i.e., Public Use Microdata) and in 2017 (i.e., Public Use File). With this information, data-driven methods have become increasingly valuable for understanding detailed patterns in freight logistics. In this study, we used the 2017 Commodity Flow Survey Public Use File data set to explore building a high-performance freight mode choice model, considering three main improvements: (1) constructing local models for each separate commodity/industry category; (2) extracting useful geographical features, particularly the derived distance of each freight mode between origin/destination zones; and (3) applying additional ensemble learning methods such as stacking or voting to combine results from local and unified models for improved performance. The proposed method achieved over 92% accuracy without incorporating external information, an over 19% increase compared to directly fitting Random Forests models over 10,000 samples. Furthermore, SHAP (Shapely Additive Explanations) values were computed to explain the outputs and major patterns obtained from the proposed model. The model framework could enhance the performance and interpretability of existing freight mode choice models.

42 ENGINEERING↗
DOE OSTI2025

Self-healable Copolymer Composites for Extended Service H 2 Dispensing Hoses

In this project, we designed, synthesized and fabricated using X-winder technologies precommercialized novel, self-healingable commodity copolymer fiber-reinforced composites to extend the H 2 hose service life beyond the current target of 1000 fills. These studies demonstrated that these composites are able to withstand over 25,000 damage-repair cycles, which was the main objective of the proposed project, in the temperature range of -40 to +80 °C under variable pressures. When micro-cracks are formed after about 1,000 cycles/fueling per hose in the inner composite layer, these micro-cracks self-heal, thus extending the lifetime of a prototype inner layer of the hose. These composites were tested by exposure to H 2 fuel and demonstrated the ability to recover from mechanical damage. Thermomechanical testing combined with analysis of the stress and strain fields across the cross-section of the inner layer composite hoses also identified the ring-like stresses on the edge of inner layers arising from changes of the fiber winding angle directions from +45° to -45°. The developed novel concept that self-healing commodity copolymers can be used in the development of prototype composites for the extended service of H 2 dispensing hoses will have major implications for other energy-related technologies, where the extended service life in harsh environments is expected. In this project, we optimized, validated, and demonstrated novel copolymer fiber-reinforced composites for H 2 dispensing hose applications, which can be utilized in future manufacturing using commodity materials. The estimated cost of materials (exluding labor) is in the range of < $1.0/ft.

08 HYDROGEN↗
DOE OSTI2019

Unconventional Energy Resources: 2017 Review

This review presents six summaries for energy resource commodities including coal and unconventional resources, and an analysis of energy economics and technology for the different commodities, as prepared by the Energy Minerals Division of the American Association of Petroleum Geologists. Unconventional energy resources, as defined in this report, are those energy resources that do not occur in discrete oil or gas reservoirs held within stratigraphic and/or structural traps of sedimentary basins. As defined, such energy resources include coal, coalbed methane (CBM), tight gas and liquids, bitumen and heavy oil, uranium (U), thorium (Th), and associated rare earth elements of interest to industry, and geothermal. Current North American and global research and development activities are summarized for each of the unconventional energy resource commodities in separate topical sections of this report.

58 GEOSCIENCES↗
DOE OSTI2022

Carbon-efficient conversion of natural gas and natural-gas condensates to chemical products and intermediate feedstocks via catalytic metal–organic framework (MOF) chemistry

The net-zero carbon emission scenario of stopping hydrocarbon use as fuel is unlikely to end the extraction of fossil hydrocarbons. Remaining will be a sizable need for hydrocarbons as feedstocks for commodity chemicals destined for transformation into polymers, manufacturing-relevant intermediates, and value-added chemicals. Historically, the primary feedstock source has been oil. Over the past dozen years, however, fracking-based extraction of shale-trapped natural gas from known enormous reserves, in North America, has resulted in feedstock sourcing instead from wet shale gas. This shift has transformed the catalytic chemistry of commodity chemical manufacturing. In this paper, following a brief discussion of the merits and limitations of crystallographically well-defined metal–organic frameworks (MOFs) as model catalysts and catalyst-supports, we examined their applications for understanding and potentially enabling carbon-economical, catalytic transformation of C 1 , C 2 , C 3 , and C 4 components of natural gas to desirable commodity chemicals, intermediates, or model compounds.

03 NATURAL GAS↗
DOE OSTI2024

Engineering Novosphingobium aromaticivorans to produce cis,cis -muconic acid from biomass aromatics

ABSTRACT The platform chemical cis,cis- muconic acid ( cc MA) provides facile access to a number of monomers used in the synthesis of commercial plastics. It is also a metabolic intermediate in the β-ketoadipic acid pathway of many bacteria and, therefore, a current target for microbial production from abundant renewable resources via metabolic engineering. This study investigates Novosphingobium aromaticivorans DSM12444 as a chassis for the production of cc MA from biomass aromatics. The N. aromaticivorans genome predicts that it encodes a previously uncharacterized protocatechuic acid (PCA) decarboxylase and a catechol 1,2-dioxygenase, which would be necessary for the conversion of aromatic metabolic intermediates to cc MA. This study confirmed the activity of these two enzymes in vitro and compared their activity to ones that have been previously characterized and used in cc MA production. From these results, we generated one strain that is completely derived from native genes and a second that contains genes previously used in microbial engineering synthesis of this compound. Both of these strains exhibited stoichiometric production of cc MA from PCA and produced greater than 100% yield of cc MA from the aromatic monomers that were identified in liquor derived from alkaline pretreated biomass. Our results show that a strain completely derived from native genes and one containing homologs from other hosts are both capable of stoichiometric production of cc MA from biomass aromatics. Overall, this work combines previously unknown aspects of aromatic metabolism in N. aromaticivorans and the genetic tractability of this organism to generate strains that produce cc MA from deconstructed biomass. IMPORTANCE The production of commodity chemicals from renewable resources is an important goal toward increasing the environmental and economic sustainability of industrial processes. The aromatics in plant biomass are an underutilized and abundant renewable resource for the production of valuable chemicals. However, due to the chemical composition of plant biomass, many deconstruction methods generate a heterogeneous mixture of aromatics, thus making it difficult to extract valuable chemicals using current methods. Therefore, recent efforts have focused on harnessing the pathways of microorganisms to convert a diverse set of aromatics into a single product. Novosphingobium aromaticivorans DSM12444 has the native ability to metabolize a wide range of aromatics and, thus, is a potential chassis for conversion of these abundant compounds to commodity chemicals. This study reports on new features of N. aromaticivorans that can be used to produce the commodity chemical cis,cis -muconic acid from renewable and abundant biomass aromatics.

09 BIOMASS FUELS↗
DOE OSTI2018

Chimeric Fatty Acyl-Acyl Carrier Protein Thioesterases Provide Mechanistic Insight into Enzyme Specificity and Expression

Medium-chain fatty acids are commodity chemicals. Increasing and modifying the activity of thioesterases (TEs) on medium-chain fatty acyl-acyl carrier protein (acyl-ACP) esters may enable a high-yield microbial production of these molecules. The plant Cuphea palustris harbors two distinct TEs: C. palustris FatB1 ( Cp FatB1) (C 8 specificity, lower activity) and Cp FatB2 (C 14 specificity, higher activity) with 78% sequence identity. We combined structural features from these two enzymes to create several chimeric TEs, some of which showed nonnatural fatty acid production as measured by an enzymatic assay and gas chromatography-mass spectrometry (GC-MS). Substantially, chimera 4 exhibited an increased C 8 fatty acid production in correlation with improved microbial expression. This chimera led us to identify Cp FatB2-specific amino acids between positions 219 and 272 that lead to higher protein levels. Chimera 7 produced a broad range of fatty acids and appeared to combine a fatty acid binding pocket with long-chain specificity and an ACP interaction site that may activate fatty acid extrusion. Using homology modeling and in silico docking with ACP, we identified a “positive patch” within amino acids 162 to 218, which may direct the ACP interaction and regulate access to short-chain fatty acids. On the basis of this modeling, we transplanted putative ACP interaction sequences from Cp FatB1 into Cp FatB2 and created a chimeric thioesterase that produced medium-chain as well as long-chain fatty acids. Hence, the engineering of chimeric enzymes and characterizing their microbial activity and chain-length specificity suggested mechanistic insights into TE functions and also generated thioesterases with potentially useful properties. These observations may inform a rational engineering of TEs to allow alkyl chain length control. IMPORTANCE: Medium-chain fatty acids are important commodity chemicals. These molecules are used as plastic precursors and in shampoos and other detergents and could be used as biofuel precursors if production economics were favorable. Hydrocarbon-based liquid fuels must be optimized to have a desired boiling point, low freezing point, low viscosity, and other physical characteristics. Furthermore, the solubility and harshness of detergents and the flexibility of plastic polymers can be modulated. The length and distribution of the carbon chains in the hydrophobic tails determine these properties. The biological synthesis of cell membranes and fatty acids produces chains of primarily 16 to 18 carbons, which give rise to current biofuels. The ultimate goal of the work presented here is to engineer metabolic pathways to produce designer molecules with the correct number of carbons in a chain, so that such molecules could be used directly as specialty commodity chemicals or as fuels after minimal processing.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2024

Firm Synthesizer and Supply-chain Simulator (SynthFirm) v1.0

SynthFirm is a large-scale agent-based freight demand model which generates a complete synthetic population of firms in the U.S. and the business-to-business commodity flows between them. Using publicly available data sources as inputs, SynthFirm simulates detailed firm and fleet characteristics, commodity production and consumption, formation of supply chains, and selection of shipping modes, all of which are essential drivers of commodity flow at a disaggregate level.

Xu, Xiaodan↗
DOE OSTI2025

Firm Synthesizer and Supply-chain Simulator (SynthFirm) v2.0

SynthFirm is a national-scale agent-based freight demand model which generates a complete synthetic population of firms in the U.S. and the business-to-business commodity flows between them. Using publicly available data sources as inputs, SynthFirm simulates detailed firm and fleet characteristics, commodity production and consumption, formation of supply chains, and selection of shipping modes, all of which are essential drivers of commodity flow at a disaggregate level. The SynthFirm 2.0 version includes national commercial vehicle fleet generation, international trade simulation and automized model validation pipeline, which allows seemless deployment across the nation and build a comprehensive freight inventories at national scale or for selected region.

Yang, Hung-Chia [Lawrence Berkeley National Labora↗