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All sourcesNASA NTRSDOE OSTI
DOE OSTI2024

Verification of the ENDF/B-VII.1 Based MC 2 -3 Library Rev.1

The MC 2 -3 code, developed by Argonne National Laboratory under the DOE-NE NEAMS program, is a multigroup cross section generation code for fast reactor applications. Last year, the ENDF/B-VII.0 (E70) MC 2 -3 library, which has been extensively used, verified, and validated over a long period, was intensively reverified and updated to support the commercial grade dedication (CGD) requirement of the TerraPower Natrium project. This year, the ENDF/B-VII.1 (E71) MC 2 -3 library, the preliminary version of which was generated several years ago, was regenerated and rigorously verified to support the Natrium project as well as the completion of verification of the E71 library. The E71 library was verified using the process developed during the verification of the E70 library, including comparisons of cross sections with the NJOY-generated cross sections, comparisons of the resolved resonance cross sections with those using the PEDNF library, and comparison of total cross sections with the sum of partial cross sections. Additional verifications were conducted to ensure that the benchmark problem solutions with the E71 library are reasonable compared to the corresponding Monte Carlo solutions. Furthermore, the E71 gamma library was generated, which includes data for prompt gamma, delayed gamma, and delayed beta as well as neutron and gamma heating. The gamma library was verified at the level of individual isotopes. The EBR-II core solutions from MC 2 -3/ DIF3D and MCNP were compared, demonstrating that those solutions in terms of k-effective and assembly powers were in good agreement.

22 GENERAL STUDIES OF NUCLEAR REACTORS↗
NASA NTRS1992

Research activity at the shock tube facility at NASA Ames

The real gas phenomena dominate the relaxation process occurring in the flow around hypersonic vehicles. The air flow around these vehicles undergoes vibrational excitation, chemical dissociation, and ionization. These chemical and kinetic phenomena absorb energy, change compressibility, cause temperature to fall, and density to rise. In high-altitude, low density environments, the characteristic thicknesses of the shock layers can be smaller than the relaxation distances required for the gas to attain chemical and thermodynamic equilibrium. To determine the effects of chemical nonequilibrium over a realistic hypersonic vehicle, it would be desirable to conduct an experiment in which all aspects of fluid flow are simulated. Such an experiment is extremely difficult to setup. The only practical alternative is to develop a theoretical model of the phenomena and to compute the flow around the vehicle including the chemical nonequilibrium, and compare the results with the experiments conducted in the facilities under conditions where only a portion of the flow phenomena is simulated. Three types of experimental data are needed to assist the aerospace community in this model development process: (1) data which will enhance our phenomenological understanding of the relaxation process, (2) data on rate reactions for the relevant reactions, and (3) data on bulk properties, such as spectral radiation emitted by the gas, for a given set of aerodynamic conditions. NASA Ames is in a process of collecting such data by simulating the required aerothermochemical conditions in an electric arc driven shock tube.

Sharma, Surendra P.↗
NASA NTRS2019

Development of a Maxwell X-57 High Lift Motor Reference Design

NASA's all-electric X-57 airplane will utilize 14 electric motors, of which 12 are exclusively for lift augmentation during takeoff and landing. This report covers the design and development process taken to create an open reference model representative of the 12 lift augmenting motors. A combined worst case scenario was used as the design point, which represents the simultaneously occurring worst case aspects of thermal, static stress, electromagnetic, and rotor dynamic conditions. This work also highlights the tightly coupled nature of aerospace electric motor design, requiring constant iteration between all disciplines involved. Further adding to the uniqueness is the cooling method, which is limited to nacelle skin forced convection cooling only, no internal air flow is permitted. The stator outer diameter limit of 156.45 mm greatly impacts the degree of coupling between the electromagnetic design with the thermal analysis. The permanent magnet synchronous motor developed here operates between 385 V and 538 V, at a peak current of 50 A. Detailed electromagnetic, thermal, static load, and rotordynamic analysis was completed for this electric motor; all of which are required for a full design. The rotordynamic analysis took into consideration the motor housing which is designed specifically for this motor. The final electric motor has a mass of 2.34 kg, produces 24.1 Nm of torque with a specific power of 5.56 kW/kg, and has an efficiency of 96.61% at the combined worst case design point.

Electric Aircraft↗
NASA NTRS1989

Advanced solar-propelled cargo spacecraft for Mars missions

At the University of Washington, three concepts for an unmanned, solar powered, cargo spacecraft for Mars-support missions have been investigated. These spacecraft are designed to carry a 50,000 kg payload from a low Earth orbit to a low Mars orbit. Each design uses a distinctly different propulsion system: a solar radiation absorption (SRA) system, a solar-pumped laser (SPL) system, and a solar powered mangetoplasmadynamic (MPD) arc system. The SRA directly converts solar energy to thermal energy in the propellant through a novel process developed at the University of Washington. A solar concentrator focuses sunlight into an absorption chamber. A mixture of hydrogen and potassium vapor absorbs the incident radiation and is heated to approximately 3700 K. The hot propellant gas exhausts through a nozzle to produce thrust. The SRA has an I(sub sp) of approximately 1000 sec and produces a thrust of 2940 N using two thrust chambers. In the SPL system, a pair of solar-pumped, multi-megawatt, CO2 lasers in sun-synchronous Earth orbit converts solar energy to laser energy. The laser beams are transmitted to the spacecraft via laser relay satellites. The laser energy heats the hydrogen propellant through a plasma breakdown process in the center of an absorption chamber. Propellant flowing through the chamber, heated by the plasma core, expands through a nozzle to produce thrust. The SPL has an I(sub sp) of 1285 sec and produces a thrust of 1200 N using two thrust chambers. The MPD system uses indium phosphide solar cells to convert sunlight to electricity, which powers the propulsion system. In this system, the argon propellant is ionized and electromagnetically accelerated by a magnetoplasmadynamic arc to produce thrust. The MPD spacecraft has an I(sub sp) of 2490 sec and produces a thrust of 100 N. Various orbital transfer options are examined for these concepts. In the SRA system, the mother ship transfers the payload into a very high Earth orbit and a small auxiliary propulsion system boosts the payload into a Hohmann transfer to Mars. The SPL spacecraft releases the payload as the spacecraft passes by Mars. Both the SRA-powered spacecraft and the SPL-powered spacecraft return to Earth for subsequent missions. The MPD-propelled spacecraft, however, remains at Mars as an orbiting space station. A patched conic approximation was used to determine a heliocentric interplanetary transfer orbit for the MPD propelled spacecraft. All three solar-powered spacecraft use an aerobrake procedure to place the payload into a low Mars parking orbit. The payload delivery times range from 160 days to 873 days (2.39 years).

Auziasdeturenne, J.↗
NASA NTRS2023

Reactive Additive Manufacturing for Fourth Industrial Revolution Exploration Systems (Ramfire) Aluminum 6061-Ram2 Nozzle Testing

The NASA Marshall Space Flight Center (MSFC) has applied various forms of metallic additive manufacturing (AM) in liquid rocket engine component design, development, and testing since 2010. These AM techniques reduce hardware cost, shorten fabrication schedules, increase reliability by reducing the number of joints, and improve hardware performance by allowing unconventional design. The RAMFIRE project, funded under Space Technology Mission Directorate (STMD) Game Changing Development (GCD) Program, has furthered the use of novel AM liquid rocket nozzles in collaboration with Elementum 3D. The project advanced novel large-scale AM aluminum material technology for significant weight savings in rocket engines and launch vehicles. Previously, aluminum alloys were difficult to weld and print using additive manufacturing. Elementum 3D’s patented Aluminum 6061-RAM2 alloy allows for aluminum alloys to be printed using various AM techniques and at various scales. The alloy can be leveraged for welding wire, showing drastic improvements in aluminum weldability. The RAMFIRE project focuses on five key areas: 1) Laser Powder Directed Energy Deposition (LP-DED) AL6061-RAM2 feedstock specification and verification, 2) LP-DED process development and validation, 3) LP-DED printed AL6061-RAM2 microstructural and mechanical property characterization, 4) Hot-fire test a 7k-lbf thrust class regeneratively cooled nozzle, 5) Print large scale regeneratively cooled nozzle. Hot-fire testing demonstrates potential of advanced space technologies to NASA and potential users by providing the relevant environments to advance TRL levels to the 5/6 range.

Al6061-RAM2↗
NASA NTRS1980

Solar cells and modules from dentritic web silicon

Some of the noteworthy features of the processes developed in the fabrication of solar cell modules are the handling of long lengths of web, the use of cost effective dip coating of photoresist and antireflection coatings, selective electroplating of the grid pattern and ultrasonic bonding of the cell interconnect. Data on the cells is obtained by means of dark I-V analysis and deep level transient spectroscopy. A histogram of over 100 dentritic web solar cells fabricated in a number of runs using different web crystals shows an average efficiency of over 13%, with some efficiencies running above 15%. Lower cell efficiency is generally associated with low minority carrier time due to recombination centers sometimes present in the bulk silicon. A cost analysis of the process sequence using a 25 MW production line indicates a selling price of $0.75/peak watt in 1986. It is concluded that the efficiency of dentritic web cells approaches that of float zone silicon cells, reduced somewhat by the lower bulk lifetime of the former.

Campbell, R. B.↗
NASA NTRS2015

Bayesian Safety Risk Modeling of Human-Flightdeck Automation Interaction

Usage of automatic systems in airliners has increased fuel efficiency, added extra capabilities, enhanced safety and reliability, as well as provide improved passenger comfort since its introduction in the late 80's. However, original automation benefits, including reduced flight crew workload, human errors or training requirements, were not achieved as originally expected. Instead, automation introduced new failure modes, redistributed, and sometimes increased workload, brought in new cognitive and attention demands, and increased training requirements. Modern airliners have numerous flight modes, providing more flexibility (and inherently more complexity) to the flight crew. However, the price to pay for the increased flexibility is the need for increased mode awareness, as well as the need to supervise, understand, and predict automated system behavior. Also, over-reliance on automation is linked to manual flight skill degradation and complacency in commercial pilots. As a result, recent accidents involving human errors are often caused by the interactions between humans and the automated systems (e.g., the breakdown in man-machine coordination), deteriorated manual flying skills, and/or loss of situational awareness due to heavy dependence on automated systems. This paper describes the development of the increased complexity and reliance on automation baseline model, named FLAP for FLightdeck Automation Problems. The model development process starts with a comprehensive literature review followed by the construction of a framework comprised of high-level causal factors leading to an automation-related flight anomaly. The framework was then converted into a Bayesian Belief Network (BBN) using the Hugin Software v7.8. The effects of automation on flight crew are incorporated into the model, including flight skill degradation, increased cognitive demand and training requirements along with their interactions. Besides flight crew deficiencies, automation system failures and anomalies of avionic systems are also incorporated. The resultant model helps simulate the emergence of automation-related issues in today's modern airliners from a top-down, generalized approach, which serves as a platform to evaluate NASA developed technologies

Ancel, Ersin↗
NASA NTRS2019

Developments on Low Cost Manufacturing Methods for Cylindrical Launch Vehicle Structures

Due to the increasing international competition and growing pressure to lower the cost of launch vehicles, enhanced technologies and competences for efficient, low cost manufacturing have to be developed. In this paper, an innovative manufacturing technology for launch vehicle applications is presented that was developed over the last few years at MT Aerospace AG (MTA) in collaboration with NASA Langley Research Center, the European Space Agency (ESA), Lockheed Martin Corporation (LMCO), Leifeld Metal Spinning and Scot Forge. The Integrally Stiffened Cylinder (ISC) manufacturing method was first investigated in 2010. Early results indicated a high mass saving potential for cylindrical structures for launch vehicle systems, such as cryogenic tank barrels and intertanks, produced using the ISC method. Cost-benefit studies conducted at NASA and MTA estimated up to 50% reduction in manufacturing costs is possible compared to conventional multi-piece, welded fabrication methods. Associated reductions in manufacturing lead times have shown that a 40% faster production rate is possible by the ISC process. Following proof of concept and process development efforts, a cylindrical structure manufactured using the ISC method had its maiden flight in 2015 on a Black Brant sounding rocket at NASA Wallops Flight Facility. Further collaboration between ESA, NASA, MTA, LMCO, and Scot Forge led to manufacturing test campaigns at MT Aerospace in 2017 and 2018 that successfully demonstrated ISC fabrication at a scale representative of commercial launch vehicles. This paper summarizes the status and relevant results of the development sequence of the ISC cylinder manufacturing method. Results of cost / benefit and structural performance analyses are also summarized. Moreover, an outlook will be given on further planned activities and development steps.

Martin Stachulla↗
DOE OSTI2020

Developing a Decision Support Engine to Enable Irrigation Modernization - Poster

Irrigation systems in the United States are some of the oldest continually utilized infrastructure in existence today, with some systems exceeding 100 years in age. They are operated to meet farming demands but are managed through a balance of varying influence: policies limiting water usage, stakeholder interests, and environmental impacts. Irrigation modernization is defined as a set of activities that update and improve existing irrigation systems, including, but not limited to improving water quantity, development of distributed energy resources for surrounding communities, ecosystem services, and improved agricultural yields. Modernizing an existing irrigation system can enable stakeholders to combat changing environmental and population demands but is difficult because the complexity involved in determining the potential benefits and consequences of irrigation modernization is high. We are combining a large amount of various geospatial, tabular, and temporal data with subject matter expertise into a decision support engine that will enable stakeholders to determine the benefits and consequences of irrigation modernization in their irrigation systems. A web-based GIS will allow the user to construct the modifications out of a palette of modernization options, which will be sent to the analytics engine for computations, and back to the web client for a graphical display and comparison of relevant metrics. Our development process involves four phases: 1) identify mechanisms of modernization, 2) identify data requirements, data streams, first principles and applicable algorithms necessary to quantify modernization mechanisms, 3) create ‘modules’ for each modernization mechanism, these modules will form the decision support engine, each capable of performing independently but can also inform other modules when needed, 4) Merge the decision support engine with a user interface, capable of ingesting user inputs and returning insights into the impacts of a modernization project as they relate to economic, environmental, monetary, and energy generation. Once complete, it is our intention that this tool will be fundamental in irrigation modernization projects, providing a strong analytical basis from which stakeholders can quickly make informed decisions regarding project development.

13 HYDRO ENERGY↗
NASA NTRS1982

Development of an automated processing and screening system for the space shuttle orbiter flight test data

One nemesis of the structural dynamist is the tedious task of reviewing large quantities of data. This data, obtained from various types of instrumentation, may be represented by oscillogram records, root-mean-squared (rms) time histories, power spectral densities, shock spectra, 1/3 octave band analyses, and various statistical distributions. In an attempt to reduce the laborious task of manually reviewing all of the space shuttle orbiter wideband frequency-modulated (FM) analog data, an automated processing system was developed to perform the screening process based upon predefined or predicted threshold criteria.

Mccutchen, D. K.↗
NASA NTRS2001

Java Application Shell: A Framework for Piecing Together Java Applications

This session describes the architecture of Java Application Shell (JAS), a Swing-based framework for developing interactive Java applications. Java Application Shell is being developed by Commerce One, Inc. for NASA Goddard Space Flight Center Code 588. The purpose of JAS is to provide a framework for the development of Java applications, providing features that enable the development process to be more efficient, consistent and flexible. Fundamentally, JAS is based upon an architecture where an application is considered a collection of 'plugins'. In turn, a plug-in is a collection of Swing actions defined using XML and packaged in a jar file. Plug-ins may be local to the host platform or remotely-accessible through HTTP. Local and remote plugins are automatically discovered by JAS upon application startup; plugins may also be loaded dynamically without having to re-start the application. Using Extensible Markup Language (XML) to define actions, as opposed to hardcoding them in application logic, allows easier customization of application-specific operations by separating application logic from presentation. Through XML, a developer defines an action that may appear on any number of menus, toolbars, and buttons. Actions maintain and propagate enable/disable states and specify icons, tool-tips, titles, etc. Furthermore, JAS allows actions to be implemented using various scripting languages through the use of IBM's Bean Scripting Framework. Scripted action implementation is seamless to the end-user. In addition to action implementation, scripts may be used for application and unit-level testing. In the case of application-level testing, JAS has hooks to assist a script in simulating end-user input. JAS also provides property and user preference management, JavaHelp, Undo/Redo, Multi-Document Interface, Single-Document Interface, printing, and logging. Finally, Jini technology has also been included into the framework by means of a Jini services browser and the ability to associate services with actions. Several Java technologies have been incorporated into JAS, including Swing, Internal Frames, Java Beans, XML, JavaScript, JavaHelp, and Jini. Additional information is contained in the original extended abstract.

Miller, Philip↗
DOE OSTI2025

Understanding Structural and Compositional Evolution during NMC Cathode Direct Recycling via Solid-State NMR

Recycling end-of-life lithium-ion batteries (LIBs) to recover high-value cathode materials such as LiNixMnyCozO2 (NMC) is driven by economical, geopolitical, and sustainability needs. There has been recent interest in direct recycling methods to improve efficiency and recovery of materials, including ionothermal, hydothermal, solid-state, or redox mediator methods. In conjunction with recycling process development, detailed structural characterization is necessary in order to understand the mechanisms and efficacy of cathode recycling steps. Solid-state nuclear magnetic resonance (NMR) spectroscopy is a unique tool that can probe Li coordination, bulk and surface environments, and transition metal ordering in recycled and upcycled NMC cathodes. Here, 6,7Li, 1H, and 19F NMR spectroscopy to probe structural and compositional changes as well as surface impurities that may form during each step in NMC direct recycling is utilized. During relithiation, Li reinsertion into the NMC lattice is observed. During upcycling, where the goal is to increase the Ni content in the NMC, incorporation of Ni-rich phases into the bulk Li environment is observed. Surface impurities formed during processing were also identified. These studies provide valuable information for optimizing recycling processes to reach targeted cathode composition and structure that can enable electrochemical performance comparable to or better than pristine materials.

36 MATERIALS SCIENCE↗
DOE OSTI2025

Commercialization of Pumped Storage Hydropower Technologies

Argonne National Laboratory and the National Laboratory of the Rockies were tasked by the U.S. Department of Energy’s Water Power Technology Office (WPTO) to conduct the Commercialization of Pumped Storage Hydropower Technologies study to investigate commercialization challenges faced by developers of pumped storage hydropower (PSH) projects and technologies by going beyond literature review to gather direct industry insights, lessons learned and best practices from interviews and webinars with industry specialists to create this report for PSH stakeholders and the general public. Researchers explored key challenges faced by PSH developers and innovators seeking to commercialize new technologies to improve PSH design, siting, construction, and operations. Along with highlighting challenges, the study sought to identify the best practices in developing and deploying new PSH projects and innovations. This report is designed to present insights, lessons learned, and best practices relevant to those with an interest in highlighting, informing, or advancing these PSH commercialization efforts. Along with highlighting challenges and best practices, the study sought to identify avenues by which DOE and national laboratories can help support and streamline PSH commercialization and project development processes.

13 HYDRO ENERGY↗
NASA NTRSDate not supplied

Independent Reliability Assessment of the NASA GSFC Laser Transmitter for the LISA Program

The Laser Interferometer Space Antenna (LISA) is a partnership between the European Space Agency (ESA) and NASA to build a Gravitational Wave (GW) observatory. The observatory, which consists of a three-spacecraft constellation with a nominal separation of 2.5 million km between each spacecraft, provides a tool for scientists to directly detect gravitational waves generated from various astronomical phenomena in a waveband that is not accessible from Earth. NASA is developing laser transmitters as one of the potential US contributions to LISA. The NASA laser design leverages lessons learned from previous flight missions and included the latest technologies in photonics packaging and reliability engineering to ensure a laser lifetime of >16 years covering integration and test through a possible extended mission phase. As part of the laser development process, NASA’s Goddard Space Flight Center (GSFC) requested support from the NASA Engineering and Safety Center (NESC) to independently assess the Technology Readiness Level (TRL) of the LISA Laser System (LS). The independent assessment included the following tasks: (a) assess the design for weaknesses and suggest improvements to mitigate risks, (b) assess the laser reliability plan for weaknesses and suggest improvements to mitigate risks and improve effectiveness, and (c) assess the current redundancy plan on laser subsystems for weaknesses and suggest improvements to mitigate risks and improve effectiveness. The NESC team comprised of a team of subject matter experts (SMEs) and performed a 12-month review of every aspect of the laser design. We present the assessment findings and the current development progress of the LISA laser to meet the mission requirements with a delivery of a form, fit, and functional TRL6 laser to the LSIA mission by late 2023.

LISA↗
DOE OSTI2020

AGR-2 Compact 6-4-1 Post-Irradiation Examination Results

The Advanced Gas Reactor (AGR) Fuel Development and Qualification Program was established to perform research and development on tristructural isotropic (TRISO)-coated particle fuel to support deployment of a high-temperature gas-cooled reactor (HTGR). The work continues as part of the Advanced Reactor Technologies (ART) TRISO Fuel Program. The overarching goal of the program is to provide a baseline fuel qualification data set to support licensing and operation of an HTGR. To achieve these goals, the program includes the elements of fuel fabrication, irradiation, post-irradiation examination (PIE) and safety/heating testing, fuel performance modeling, and fission product transport (INL 2017). Several fuel irradiation experiments have been performed at the Advanced Test Reactor (ATR) at Idaho National Laboratory (INL), and additional irradiations are planned. These experiments are intended to provide data on fuel performance under irradiation, support fuel fabrication process development, qualify fuel for operating and accident conditions, provide irradiated fuel for accident testing, and support development of fuel performance and fission product transport models.

11 NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗
DOE OSTI2022

Calibration and Validation of a Mechanistic COVID-19 Model for Translational Quantitative Systems Pharmacology – A Proof-of-Concept Model Development for Remdesivir

With the ongoing global pandemic of coronavirus disease 2019 (COVID-19), there is an urgent need to accelerate the traditional drug development process. Many studies identified potential COVID-19 therapies based on promising nonclinical data. However, the poor translatability from nonclinical to clinical settings has led to failures of many of these drug candidates in the clinical phase. In this study, we propose a mechanism-based, quantitative framework to translate nonclinical findings to clinical outcome. Adopting a modularized approach, this framework includes an in silico disease model for COVID-19 (virus infection and human immune responses) and a pharmacological component for COVID-19 therapies. Here, the disease model was able to reproduce important longitudinal clinical data for patients with mild and severe COVID-19, including viral titer, key immunological cytokines, antibody responses, and time courses of lymphopenia. Using remdesivir as a proof-of-concept example of model development for the pharmacological component, we developed a pharmacological model that describes the conversion of intravenously administered remdesivir as a prodrug to its active metabolite nucleoside triphosphate through intracellular metabolism and connected it to the COVID-19 disease model. After being calibrated with the placebo arm data, our model was independently and quantitatively able to predict the primary endpoint (time to recovery) of the remdesivir clinical study, Adaptive Covid-19 Clinical Trial (ACTT). Our work demonstrates the possibility of quantitatively predicting clinical outcome based on nonclinical data and mechanistic understanding of the disease and provides a modularized framework to aid in candidate drug selection and clinical trial design for COVID-19 therapeutics.

60 APPLIED LIFE SCIENCES↗
DOE OSTI2025

Sustainable potassium sorbate production from triacetic acid lactone in food-grade solvents

This study advances the production of potassium sorbate (KS) from triacetic acid lactone (TAL) utilizing food-grade solvents, ethanol (EtOH) and isopropyl alcohol (IPA). Here, we have previously demonstrated the route to produce KS from TAL in tetrahydrofuran (THF) as the main solvent, but the use of THF is associated with environmental and health risks especially for food applications. The process employs a catalytic approach in food-grade solvents and includes three main steps: hydrogenation, etherification and hydrolysis, and ring-opening hydrolysis to produce KS from TAL. In the synthesis of KS from TAL, the use of IPA leads to higher yields and reduced reaction times compared to EtOH. As a result, the overall reaction time in IPA was reduced to 35.7 h, compared to 42.1 h in our previous study using THF and EtOH, while achieving a comparable KS yield of 84% from TAL. The synthesized KS exhibits a trans-2, trans-4 geometrical configuration, identical to that of commercially available KS. Through techno-economic analysis (TEA) and life cycle assessment (LCA), we estimated full-scale production of KS from sugarcane with the developed process in IPA could achieve a minimum product selling price (MPSP) of $\$8.27$ per kg with a range of $\$7.06$–10.16 per kg [5th–95th percentiles from 6000 Monte Carlo simulations] and a carbon intensity (CI) of 13.7 [9.6–18.6] kg CO 2 -eq per kg. This study highlights the synthesis of KS from TAL using food-grade solvents, demonstrating improved economic viability and environmental sustainability compared to our previous research (MPSP of $\$9.68$ per kg [$\$8.47$–11.45 per kg] and CI of 16.2 [12.0–21.2] kg CO 2 -eq per kg), as the total required reaction decreases while achieving the comparable overall yield of KS from TAL.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2025

Data for "Sustainable Potassium Sorbate Production from Triacetic Acid Lactone in Food-Grade Solvents"

This study advances the production of potassium sorbate (KS) from triacetic acid lactone (TAL) utilizing food-grade solvents, ethanol (EtOH) and isopropyl alcohol (IPA). We have previously demonstrated the route to produce KS from TAL in tetrahydrofuran (THF) as the main solvent, but the use of THF is associated with environmental and health risks especially for food applications. The process employs a catalytic approach in food-grade solvents and includes three main steps: hydrogenation, etherification and hydrolysis, and ring-opening hydrolysis to produce KS from TAL. In the synthesis of KS from TAL, the use of IPA leads to higher yields and reduced reaction times compared to EtOH. As a result, the overall reaction time in IPA was reduced to 35.7 h, compared to 42.1 h in our previous study using THF and EtOH, while achieving a comparable KS yield of 84% from TAL. The synthesized KS exhibits a trans-2, trans-4 geometrical configuration, identical to that of commercially available KS. Through techno-economic analysis (TEA) and life cycle assessment (LCA), we estimated full-scale production of KS from sugarcane with the developed process in IPA could achieve a minimum product selling price (MPSP) of $8.27 per kg with a range of $7.06–10.16 per kg [5th–95th percentiles from 6000 Monte Carlo simulations] and a carbon intensity (CI) of 13.7 [9.6–18.6] kg CO2-eq per kg. This study highlights the synthesis of KS from TAL using food-grade solvents, demonstrating improved economic viability and environmental sustainability compared to our previous research (MPSP of $9.68 per kg [$8.47–11.45 per kg] and CI of 16.2 [12.0–21.2] kg CO2-eq per kg), as the total required reaction decreases while achieving the comparable overall yield of KS from TAL.

bioproducts↗