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DOE OSTI2025

Effect of Electrolyte Ions on Iridium Oxide-Based Water Oxidation Catalysis

The oxygen evolution reaction often limits the efficiency of renewable fuel syntheses due to its sluggish reaction kinetics. Of the factors that have been studied to improve this important reaction is how the choice of the electrolyte may alter the reaction kinetics. Despite its importance, sys-tematic studies of this effect have been relatively rare. Herein, we report an effort toward correcting this deficiency by investigating the effect of nitrate on water oxidation catalyzed by IrO x . The results show that nitrate can suppress the reaction, resulting in a decrease of the rate and an increase in the Tafel slope. The effect was found to be consistent with a microkinetic model incorporating competitive adsorption between reac-tion intermediates and nitrate, suggesting that the reaction mechanism was unaffected by anion identity. Moreover, this blocking effect exhibited dependence on the cations, following a trend Li + ≈ Na + ≈ K + > Cs + > TEA + . The results are expected to find broad applications in electrocatalysis.

Tafel slope analysis↗

DOE OSTI2021

Pipe Parity Analysis of Seawater Desalination in the United States: Exploring Costs, Energy, and Reliability via Case Studies and Scenarios of Emerging Technology

As climate change-induced variables exacerbate water scarcities, the use of seawater reverse osmosis (SWRO) membrane desalination technology for treating seawater could potentially provide a long-term drought-proof source of drinking water. This study carried out a technoeconomic assessment (TEA) for three SWRO desalination plants in the U.S. and one in Israel to set baselines for the cost and energy consumption for seawater desalination. In addition, a breakeven curve for implementing SWRO desalination was estimated in relation to the cost of water conservation measures to meet drought-induced reduction of the traditional water supply. The results show that the cost of SWRO water production scales with the plant capacity while energy intensity is not dramatically different across the plants. The higher cost in some U.S. plants is due to high capital investment, including land acquisition and permitting. Variations in plant capacity utilization have the greatest impact on the levelized cost of water (LCOW) over the plant service life, suggesting the importance of reducing fouling and maintenance-related downtime. Scenario analysis of fixed labor cost reduction through process automation indicates investments in automation and sensing technology could result in long-term savings. Breakeven analysis shows the decision to adopt SWRO is highly dependent on the local cost associated with water conservation to meet water supply reduction. Moreover, a small reduction in SWRO cost can influence a shift toward the adoption of SWRO over water conservation measures. Incorporation of future water demand, water conservation potential, and water stress data around the nation indicates SWRO desalination could be an important contributor to the future municipal drinking water portfolio in the U.S.

29 ENERGY PLANNING, POLICY, AND ECONOMY↗

DOE OSTI2025

Characterizing the Potential for Sustainable Azelaic Acid Production from High-Oleic Vegetable Oil Using Two-Step Oxidative Cleavage

Azelaic acid is a renewable monomer conventionally produced via the energy-intensive ozonolysis of oleic acid. Recent advancements have enabled the use of high-oleic vegetable oils (rather than tallow-derived oleic acid) and replaced ozonolysis with two-step oxidative cleavage using hydrogen and oxygen. Although this shift would improve process safety, the financial viability and environmental implications remain uncertain. In this study, we characterized the sustainability of azelaic acid production from high-oleic vegetable oil using two-step oxidative cleavage. Process design, simulation, technoeconomic analysis (TEA), and life cycle assessment (LCA) were executed under uncertainty using BioSTEAM. The modeled system produces azelaic acid at a market-competitive minimum selling price (MSP) of 8.32 [4.93−13.34] $\$kg$ −1 (median 5th−95th percentiles), below the minimum estimated market price of 9.93 $\$kg$ −1 . Further, it has the potential to approach carbon neutrality (0.0 [−5.5 to 5.6] kg of CO 2 -eq kg −1 ) under displacement allocation. Improvements to dihydroxylation (86 to 99%) and oxidative cleavage conversions (93 to 99%) would reduce MSP to $\$5.24$ kg −1 and carbon intensity to −1.90 kg of CO 2 -eq kg −1 (displacement). Additionally, increasing the feedstock triolein content (75 to 85%) lowers MSP by $\$0.82$ kg −1 . Overall, this research demonstrates the potential for financially viable production of azelaic acid from vegetable oils and the utility of agile TEA/LCA.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2021

Life Cycle Assessment and Techno-Economic Assessment of Lithium Recovery from Geothermal Brine

Lithium-ion batteries (LIB) play an essential role in the electrification of the transportation sector, and battery demand for lithium compounds will see a significant increase in the coming decades. This has raised concerns on the supply of lithium, and as a result, technologies are being developed to process unconventional lithium sources. One promising technology is to extract lithium from geothermal brine using lithium-aluminum-layered double hydroxide chloride (LDH) sorbent and forward osmosis. A combined life cycle assessment (LCA) and techno-economic assessment (TEA) is conducted to evaluate the environmental and economic performance of this technology. It is assumed that the lithium extraction unit is an add-on to a 50 MW geothermal power plant located in California. The analysis is based on lab-scale experimental data and stoichiometry while considering the economy of scale for an industrial system. LCA results suggest that, compared with conventional LiOH and Li 2 CO 3 production pathways, the new technology achieves 1–95% reduction in environmental impacts. Even higher reduction can be achieved for LiOH produced via electrolysis. This add-on unit for lithium extraction could achieve a payback period of less than 1 year and reach net present values of $454M and $315M and internal rates of return of 792 and 1130% for LiOH and Li 2 CO 3 production pathways, respectively. The favorable environmental and economic performance suggests that LDH sorption coupled with forward osmosis has great potential to enable the domestic production of battery lithium compounds and that further development should be carried out.

15 GEOTHERMAL ENERGY↗

DOE OSTI2021

Techno-Economic Analysis and Life Cycle Assessment of Waste Lignin Fractionation and Valorization Using the ALPHA Process

Techno-Economic Analysis (TEA) and Life Cycle Assessment (LCA) were performed on the Aqueous Lignin Purification with Hot Agents (ALPHA) process, which is being investigated for the fractionation and purification of raw, bulk lignins recovered from cellulosic ethanol biorefineries or Kraft pulp mills. Here, ALPHA is proposed for the isolation of lignin from a corn stover-to-ethanol plant into purified low, medium, and high molecular weight (MW) fractions for producing polyurethane foam, activated carbon, and carbon fiber, respectively. A scenario analysis was conducted to determine the effect of ALPHA solvent choice on process economics and environmental performance. Solvent choice was found to have a significant impact on ALPHA, with a minimum selling price of 838/tonne with use of acetic acid vs 463/tonne with ethanol. Conversion of the lignin, processed with ethanol solvent, to high-value products yields 151 million/year in profit, which over 30 years results in a total net present value of 533 million. A life cycle assessment was conducted to determine the “gate-to-gate” greenhouse gas emissions and energy consumption of the lignin-based products compared to fossil-based equivalents. In conclusion, a value allocation scenario was conducted and it was determined that products generated using the ALPHA process with ethanol have similar or lower greenhouse gas emissions than the same products from fossil feedstocks.

09 BIOMASS FUELS↗

DOE OSTI2021

Assessment of Plant and Microalgal Oil-Derived Nonisocyanate Polyurethane Products for Potential Commercialization

Green pathways for nonisocyanate polyurethane (NIPU) production have attracted increasing levels of interest. The reaction between 5-membered cyclic carbonate and polyamines is one of the most promising pathways to produce NIPU polymers. Though promising, major technical hurdles such as slow polymerization rate and poor performance hinder the commercialization of NIPU. In this paper, we screened several commercially available triglyceride oil feedstocks for NIPU products, focusing on polymerization kinetics and product performance for industrial application. The impact of carbonated group density on polymerization rate and mechanical strength was determined. We have demonstrated a remarkably higher reactivity of carbonated oil derived from feedstocks with polyunsaturated fatty acid (PUFA). The NIPU derived from such feedstocks also showed improved performance for industrial application. Unlike traditional polyurethane foam production that uses isocyanate and water to generate CO2 as a blowing reagent, there is no gas formation in NIPU polymerization. We have demonstrated a practical and cost-effective approach to produce NIPU foam material using bicarbonate as a blowing reagent. Furthermore, we conducted the first-ever technoeconomic analysis (TEA), revealing that profitable commercial NIPU production can be achieved when operating at sufficient production capacities.

09 BIOMASS FUELS↗

DOE OSTI2022

Techno-economic Analysis and Life-Cycle Analysis of Renewable Diesel Fuels Produced with Waste Feedstocks

Wet waste feedstocks represent an important category of resources that could be utilized to produce biofuels. Diversion of the wet waste resources from going through conventional waste management practices to utilization as feedstocks for energy production also benefits from avoided cost and pollutant emissions of waste management and disposal. This study investigates the economic and environmental implications of producing bio-blendstocks for mixing controlled compression ignition (MCCI) engines from two waste-to-fuel pathways: hydroprocessed esters and fatty acids (HEFA) from yellow grease, and swine manure hydrothermal liquefaction (HTL) followed by biocrude upgrading. Detailed process models were developed for both pathways, which informed the techno-economic analysis (TEA) and life-cycle analysis (LCA). Conventional swine manure management practice was also modeled in detail as the business-as-usual (BAU) scenario for the swine manure HTL pathway. The estimated minimum fuel selling prices (MFSP) were $4.47/gasoline gallon equivalent (GGE) and $3.57/GGE for the yellow grease to HEFA and swine manure HTL pathways, respectively. The life-cycle greenhouse gas (GHG) emissions of the two pathways were 11.2 and -33.3 g CO2e/MJ, respectively, for the yellow grease to HEFA and swine manure HTL pathways. The credits of avoided emissions from conventional swine manure management were the main reason for the negative GHG emissions of the swine manure HTL pathway. The marginal GHG emissions abatement costs were estimated to be $100 – $253/tonne CO2e and $5 – $103/tonne CO2e for the yellow grease HEFA and swine manure HTL pathways, respectively, for a diesel price ranging between $2.0/GGE and $3.5/GGE. Since the yellow grease HEFA pathway is already commercialized, it can benefit from the $200/tonne carbon credit in the California Low Carbon Fuel Standard (LCFS) market, which could help the yellow grease HEFA pathway to achieve near-zero marginal GHG emissions abatement cost.

renewable diesel, techno economic analysis, life c↗

DOE OSTI2024

Techno-Economic Analysis and Life Cycle Assessment of the Production of Biodegradable Polyaliphatic–Polyaromatic Polyesters

Poly(butylene-adipate terephthalate) (PBAT) is a polyaliphatic–polyaromatic polyester that is biodegradable and has found application in several markets, making it a widely produced biodegradable polymer worldwide. However, the production of PBAT is carbon-intensive, as it relies on the use of petroleum-based monomers. There is, thus, significant interest in identifying polyesters that are biodegradable and less carbon-intensive (e.g., use of biomass- derived monomers). In this work, we develop a detailed process model (and an associated database) for the production of polyaliphatic–polyaromatic polyesters including petroleum-based PBAT and biomass-derived alternatives including poly(pentylene- adipate terephthalate) and poly(pentylene-adipate furandicarboxy- late). Techno-economic analysis (TEA) reveals that the production costs of these polyesters strongly depend on monomer costs (accounting for over 90% of the total production cost) and identifies market conditions under which biomass-based polyesters can be cost-competitive to petroleum-based PBAT. Life cycle assessment (LCA) shows that biomass-derived polyesters can reduce the global warming impact of PBAT by half. Altogether, the proposed TEA/LCA model aims to provide guidance into polyesters that are most promising and help assess their overall economic and environmental performance.

42 ENGINEERING↗

DOE OSTI2021

PyKrev: A Python Library for the Analysis of Complex Mixture FT-MS Data

In this study, we present PyKrev, a Python library for the analysis of complex mixture Fourier transform mass spectrometry (FT-MS) data. PyKrev is a comprehensive suite of tools for analysis and visualization of FT-MS data after formula assignment has been performed. These comprise formula manipulation and calculation of chemical properties, intersection analysis between multiple lists of formulas, calculation of chemical diversity, assignment of compound classes to formulas, multivariate analysis, and a variety of visualization tools producing van Krevelen diagrams, class histograms, PCA score, and loading plots, biplots, scree plots, and UpSet plots. The library is showcased through analysis of hot water green tea extracts and Scotch whisky FT-ion cyclotron resonance-MS data sets. PyKrev addresses the lack of a single, cohesive toolset for researchers to perform FT-MS analysis in the Python programming environment encompassing the most recent data analysis techniques used in the field.

47 OTHER INSTRUMENTATION↗

DOE OSTI2026

Bio-based oxalic acid production in Issatchenkia orientalis enables sustainable rare earth recovery

The growing demand for rare earth elements (REEs) in clean energy and high-tech industries underscores the need for sustainable recovery methods and a reliable supply of processing chemicals. Here, we establish a microbial platform using the acid-tolerant yeast Issatchenkia orientalis SD108 to produce bio-oxalic acid for REE recovery. By introducing an oxaloacetate cleavage pathway and applying metabolic engineering, the engineered strain produces 39.53 g·L -1 oxalic acid at pH 4.0 in fed-batch fermentation. The crude fermentation broth, used without purification, efficiently precipitates over 99% neodymium (Nd), 99% dysprosium (Dy), and 98% lanthanum (La) from individual REE chloride solutions. Recovery from a low-grade ore leachate achieves over 99% total recovery. X-ray diffraction (XRD) and Fourier transform infrared spectroscopy (FTIR) confirm that REE oxalates precipitated with bio-oxalic acid closely resemble those obtained using commercial oxalic acid. Techno-economic analysis (TEA) and life cycle assessment (LCA) further demonstrate that bio-oxalic acid can be produced at a competitive price of $1.79·kg -1 while reducing carbon intensity (CI) by 112% to 63.5% with and without electricity displacement, respectively, relative to the fossil-based benchmark. These results highlight bio-oxalic acid as a green, economically viable alternative to synthetic oxalate for sustainable REE recovery.

59 BASIC BIOLOGICAL SCIENCES↗

DOE OSTI2026

A unifying equation for fermentation sustainability across the titer-rate-yield landscape

Industrial fermentation is central to the sustainable production of fuels and chemicals, yet commercial viability of emerging technologies hinges on improving fermentation titer, rate, and yield (TRY). How these metrics shape system cost remains difficult to generalize due to complex interactions among feedstocks, fermentation, separations, catalytic upgrading, waste management, and facility design. Here, we systematically map theoretical fermentation performance spaces (formed by all potential TRY combinations) for 32 representative biomanufacturing facilities—spanning distinct choices for feedstocks, fermentation regimes and products, separations, and catalytic upgrading—by simulating and evaluating them (via techno-economic analysis, TEA) under uncertainty (600,000 Monte Carlo simulations) and across TRY combinations (7500 TRY combinations for each of 32 configurations). Across this wide design and thermodynamic simulation space, we find the relationship between fermentation TRY and system cost is captured by a simple, generalizable mathematical equation (R 2 of 0.992 − 1.000 across our simulations; 0.954 − 1.000 when validated against prior studies that used different tools). We use this equation to elucidate key drivers that shape cost sensitivity to fermentation performance, generating widely applicable insights. By demonstrating a unifying relationship governs the impact of fermentation on biomanufacturing economics, this work establishes a foundation for agile, holistically predictive, resource-efficient strategies to prioritize fermentation research and development needs and accelerate commercialization of emerging biomanufacturing technologies.

applied mathematics↗

DOE OSTI2020

A low temperature unitized regenerative fuel cell realizing 60% round trip efficiency and 10 000 cycles of durability for energy storage applications

Unitized regenerative fuel cells (URFC) convert electrical energy to and from chemical bonds in hydrogen. URFCs have the potential to provide economical means for efficient long-term, seasonal, energy storage and on-demand conversion back to electrical energy. We first optimize the catalyst layer for discrete electrolyzer and fuel cell and then configure the URFC. The goal is to identify a cost competitive configuration for URFCs, and demonstrate it in terms of upper limit of round trip efficiencies (RTEs). Two possible configurations of URFCs are compared via experiments and techno-economic analysis (TEA), which emphasize the advantages of the unconventional constant-electrode (CE) URFC over the traditional constant-gas (CG) configuration. We also study the stability via accelerated stress tests (ASTs) and demonstrate steady state operation in a daily cycle for day to night energy shifting. From the investigations, the optimum composition of the URFC anode catalyst layer is 90 at% Ir-black balanced by Pt-black for both CE and CG configurations. At 80 °C and 1 A cm -2 , the optimized CE URFC achieves 57% and 60% RTE with air and O 2 as the reductant gases, respectively. We then evaluated the differences in durability using an AST over 10k charge–discharge cycles; the results reveal that the wider potential window at the anode in CE (0.05–1.55 V) has minimal effect on catalyst layer stability compared to CG (0.55–1.55 V). Furthermore, there was no degradation up to the range of 2k–5k cycles; beyond that the fuel cell (discharge) performance degraded while the electrolyzer (charge) performance was still stable. Finally, the observations here indicate substantial potential to employ URFCs as efficient and cost-effective bidirectional energy-conversion devices within energy storage and utilization systems after appropriate technological and operational optimizations.

25 ENERGY STORAGE↗

DOE OSTI2020

Anaerobic respiration pathways and response to increased substrate availability of Arctic wetland soils

The availability of labile carbon (C) compounds in Arctic wetland soils is expected to increase due to thawing permafrost and increased fermentation as a result of decomposition of organic matter with warming. How microbial communities respond to this change will affect the balance of CO 2 and CH 4 emitted during anaerobic organic matter decomposition, and ultimately the net radiative forcing of greenhouse gas emissions from these soils. While soil water content limits aerobic respiration, the factors controlling methanogenesis and anaerobic respiration are poorly defined in suboxic Arctic soils. In this study, we conducted incubation experiments on two tundra soils from field sites on the Seward Peninsula, Alaska, with contrasting pH and geochemistry to determine the pathways of anaerobic microbial respiration and changes with increasing substrate availability upon warming. In incubation of soils from the circumneutral Teller site, the ratio of CO 2 to CH 4 dropped from 10 to <2 after 60 days, indicating rapid depletion of alternative terminal electron acceptors (TEAs). Addition of acetate stimulated production of CO 2 and CH 4 in a nearly 1:1 ratio, consistent with methanogenesis, and the composition of the microbial community shifted to favor clades capable of utilizing the added acetate such as the Fe(III)-reducing Geobacter and the methanogenic archaea Methanosarcina. In contrast, both CO 2 and CH 4 production declined with acetate addition during incubation of soils from the more acidic Council site, and fermentative microorganisms increased in abundance despite the high availability of fermentation products. These results demonstrate that the degree to which increasing substrate availability stimulates greenhouse gas production in tundra wetlands will vary widely depending on soil pH and geochemistry.

54 ENVIRONMENTAL SCIENCES↗

DOE OSTI2021

Renewable linear alpha-olefins by base-catalyzed dehydration of biologically-derived fatty alcohols

In this work, base catalysts were studied for the dehydration of fatty alcohols to linear alpha olefins (LAOs). For the dehydration of 1-octanol to 1-octene, 15%Cs/SiO 2 catalyst was 56% selective at 10% conversion. Diluting a feed of C 8 , C 10 , and C 14 fatty alcohols to 50% in undecane increased the selectivity to alpha olefins to 77-99%. 15%Cs/SiO 2 was further investigated for the dehydration of a 4.2 g/L mixed C 8 -C 14 fatty alcohol in tridecane feed and showed linear alpha olefin selectivities of 78-100% at initial conversions of 51-91% with the conversion lowering to 32-77% over 30 h. Catalytic activity was totally regenerated through calcination. A feed of biologically derived alcohols was produced with E. coli strain CM24 transformed with three plasmids (pBTRCk – pVHb – maACR, pACYC – pVHb – seFadBA, pTRC99A – pVHb – tdTER – fdh) which yielded a 5.5 g/L of C 8 -C 14 fatty alcohol in tridecane. This biologically-derived feed was successfully dehydrated to linear alpha olefins over 15%Cs/SiO 2 at selectivities of 60-100% with initial conversions of 35-75% which decreased to 22-55% over 30 h. Techno-economic analysis (TEA) of the integrated process for fatty alcohol production and subsequent dehydration to alpha olefins was conducted across the potential fermentation TRY (titer, rate, yield) landscape. Baseline fermentation performance resulted in a minimum product selling price (MPSP) double the market price for LAOs due to low titers and high costs associated with managing water and tridecane solvent flows through the system. However, targeted improvements in fermentation performance (e.g., achieving 40 g/L titer, 0.5 g/L/h productivity, 80% theoretical yield) can enable financially viable production of biologically derived LAOs.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2022

PolyDODT: a macrocyclic elastomer with unusual properties

The effect of reaction conditions on the structure of poly(3,6-dioxa-1,8-octanedithiol) (polyDODT) made by Reversible Radical Recombination Polymerization (R3P) using triethylamine (TEA), H 2 O 2 and air was investigated. 800 MHz (1 and 2D) NMR was used to investigate the polymer structures. Sensitivity analysis provided direct evidence for high purity cyclic polyDODT up to M n ~ 100 000 g mol –1 . Here, comparative analysis by High Resolution Multidetector Size Exclusion Chromatography (SEC) using integrated data showed that the cycles had lower viscosity and were more compact (both for R g and R h ) than linear samples of similar molecular weight. However, differential data revealed unusual behavior. While lower molecular weight cyclic polymers eluted later and had lower intrinsic viscosity than their linear counterparts at the same molecular weight, at higher molecular weights the polymers showed strange behavior: both the diffusion coefficient measured by Quasielastic Light Scattering (QELS) and Mark–Houwink–Sakurada plots of intrinsic viscosity for linear and cyclic polyDODT were found to converge. R3P, an aqueous based “green” method is capable of producing polymers at the 10–100 g scale in the lab, which will allow more detailed studies of this new class of biodegradable elastomers so further experimentation can be performed to elucidate the reasons for the unusual findings.

36 MATERIALS SCIENCE↗

DOE OSTI2022

Bioproducts from high-protein algal biomass: An economic and environmental sustainability review and risk analysis

This report has High-protein algal biomass as an important bio-commodity that has the potential to provide a new source of sustainable protein products. Herein is a critical review that identifies 1) the most relevant sustainability findings related to the processing of proteinaceous algal biomass to higher value protein products and 2) the potential pathways to improve life cycle assessment (LCA) and techno-economic analysis (TEA) metrics, including life-cycle carbon dioxide equivalent (CO 2 eq), life cycle energy, and minimum selling price (MSP) of these products. The critical review of the literature revealed a large variation in model input parameters relating to these metrics. Therefore, a Monte Carlo analysis was conducted to assess the risk associated with these input variations. To understand the uncertainties that propagate into high-protein algae to products’ systems, we reviewed more than 20 state-of-the-art unit operations for algal biomass processing., including cell disruption, protein solubilization, protein precipitation and purification, and protein concentration. We evaluated displacement of proteinaceous products by algal-bioproducts, including ruminant feed, aquaculture feed, protein tablets, and biopolymers and biopolyesters, with prices in the market ranging from 1.9 to 120 $\$$ kg -1 protein. This review realized that the MSP of ruminant and non-ruminant feed ranges from 0.65±0.56 to 2.9±1.1 $\$$ kg -1 protein, and bioplastics’ MSP ranges from 0.97 to 7.0 $\$$ kg -1 protein. Regarding LCA metrics, there is limited research on life cycle energy in proteinaceous biomass concentration and bioproduct systems, reported at 32.7 MJ kg protein -1 , for animal feed displacement. Animal feed emissions in the literature report negative fluxes, representing environmental benefits, as low as -3.7 kgCO 2 eq kg -1 protein and positive fluxes, i.e., global warming potential, as high as 12.8 kgCO 2 eq kg -1 protein. There is limited research on bioplastics life cycle emissions reported at 0.6 kgCO 2 eq kg -1 protein. In general, the studies to date of algae-derived protein bioproducts showed similar life cycle emissions to soybean meals, nylon, polymers, and polystyrenes. Our risk analysis realized that more than 50% of scenarios can result in negative-net life cycle CO 2 eq emissions. This review and risk analysis assess and demonstrate the scenarios that improve economic and environmental sustainability metrics in high-protein algal bioproducts systems.

09 BIOMASS FUELS↗

DOE OSTI2022

Conversion of plastic waste into high-value lubricants: techno-economic analysis and life cycle assessment

Given the low recycling rate of plastic waste in the United States due to low economic incentives, it is of great interest to develop a technology to upgrade plastic waste with favorable economics. Plastic upcycling to valuable chemicals could ensure a circular economy for plastics and reduce the environmental burden caused by their end use cycle and disposal. A conceptual facility to convert 250 metric ton (MT) per day of plastic waste was modeled; the main product was a high-quality liquid (HQL) with a similar performance to polyalphaolefin (PAO) lubricants. The modeled process had a lubricant yield of up to 90% based on the experimental results at the laboratory scale. Techno-economic analysis (TEA) and life cycle assessment (LCA) were also performed to evaluate the process economics and its environmental impact. By using a mixture of colored and natural high-density polyethylene (HDPE), the production cost was in the range of 0.6–1.98 dollars per kg of lubricant, depending on the operating conditions. The life cycle emissions were in the range of 0.48–1.2 kg CO 2e kg Lub -1 showing, for the best case scenario, a 52% reduction relative to the emissions for petroleum lubricants, and a 74% reduction relative to the emissions for PAO lubricants. Finally, the impacts of the lubricant yield, the catalyst amount, and reaction time were evaluated, and their effect on the final production cost was discussed.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

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↗