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DOE OSTI2025

Understanding Differences in Water Adsorption Isotherms: Structural Variations, Force Fields, and Monte Carlo Simulation Approaches

Accurate prediction of water adsorption in micro- and mesoporous materials with hydrophobic pores is essential for the design and characterization of advanced adsorbent materials for separation and energy applications. Here, we assess the reproducibility and consistency of water adsorption isotherms in two microporous all-silica MFI zeolite structures (MFI-K and MFI-O) using two different zeolite force fields and three simulation approaches: grand canonical Monte Carlo (GCMC), Gibbs ensemble Monte Carlo (GEMC), and transition matrix Monte Carlo (TMMC). We demonstrate that consistent treatment of the bulk fluid phase in GCMC and TMMC simulations is critical for reconciling isotherms across methods, and we construct simulation-based equations of state for the TIP4P water model to enable rigorous fugacity-to-pressure conversions. Large shifts in the isotherms are observed for two zeolite force fields developed using different parametrization strategies, with the GCS force field representing implicitly a defect-containing all-silica zeolite, whereas the TraPPE-zeo force field accurately represents an essentially defect-free all-silica zeolite. While water in the van Koningsveld structure of MFI exhibits a first-order phase transition and condensation-like step for adsorption near room temperature, water in the Olson structure of MFI displays continuous adsorption, attributed to differences in the adsorption free energy landscapes. Structural analysis reveals that small geometric variations, particularly Si–O–Si bond angles near the strongest adsorption sites, lead to these substantial differences in adsorption behavior. Furthermore, our results highlight the sensitivity of simulated water adsorption isotherms in hydrophobic frameworks to seemingly small differences in the framework structures, force field parametrization, and simulation approaches.

36 MATERIALS SCIENCE↗

DOE OSTI2024

Transfer functions for Q A /Q B international regulatory limits for the safe transport of radioactive materials

This paper presents a proposed revision of the International Atomic Energy Agency transport regulations, related to the A 1 and A 2 limit values used to determine the radioactive transport classification. Based on the 'Q system', a novel methodology was introduced to derive Q A and Q B values related to scenarios involving external exposure from a distant source. These values are key parameters that respectively represent the total effective dose and total equivalent dose to the skin, from all primary and secondary particles contributing to radiation exposure. The International Working Group (WG A 1 /A 2 ) is established and associated with the TRANSSC Technical Expert Group on Radiation Protection. A review of the A 1 and A 2 values is performed in response to identified limitations within the existing Q system. The followed approach is based on Monte Carlo simulations that enabled the development of transfer functions aimed at reducing computational time and increasing the flexibility of dose evaluations for any radionuclide with known particle emission spectra. This method allows updating the Q A and Q B values to account for future data evolutions (decay data, fluence-to-dose conversion coefficients) and standardizing the calculation of regulation limits across all referenced radionuclides and scenarios related to external exposure. The transfer functions are established using three Monte Carlo simulation codes—FLUKA, Geant4, and MCNP—and address the previous limitations of the 'Q system', reflecting the latest International Commission for Radiation Protection recommendations and improvements in calculation techniques. The results of the WG show consistent agreement across the codes, with minor discrepancies observed at low primary energies due to statistical uncertainties and different handling of stopping power for electrons/positrons in the codes. This revised approach aligns with current standards and recommendations, ensuring that the radiological consequences of transport accidents are acceptable for the new A 1 and A 2 limits from a radiological protection perspective.

61 RADIATION PROTECTION AND DOSIMETRY↗

DOE OSTI2020

Herbaceous Feedstock 2019 State of Technology Report

The U.S. Department of Energy (DOE) promotes the production of advanced liquid transportation fuels from lignocellulosic biomass by funding fundamental and applied research that advances the State of Technology (SOT). As part of its involvement with this mission, Idaho National Laboratory (INL) completes an annual SOT report for biomass feedstock logistics. This report summarizes supply system impacts of Bioenergy Technologies Office (BETO)-funded research and development efforts at INL and elsewhere (such as the High-Tonnage Feedstock Logistics projects (Webb et al. 2013a, Webb et al. 2013b, Webb et al. 2013c, Webb and Sokhansanj 2014, Sokhansanj et al. 2014)) that lead to improvements in feedstock supply systems. These include improvements to and observed performance of innovative harvest and collection methods, storage technologies, transportation and handling approaches, and advanced preprocessing technologies. Biomass quality and variability, and the interface between feedstock quality and conversion performance are key drivers in addition to delivered feedstock cost. In this report, we estimate the benefits of R&D improvements to individual supply system unit operations and present the status of feedstock logistics technology development for converting biomass into biofuels. These analyses are supported by experimental data where possible and help to align the SOT relative to the cost goals defined in the Multi-Year Program Plan. The 2019 Herbaceous SOT incorporates several technology changes in feedstock preprocessing and introduces opportunities from the integrated landscape management (ILM) strategy and increased grower participation to reduce biomass access costs, while maintaining or improving grower profitability. During FY18 uneven flow from the horizontal bale grinder was identified as a significant issue limiting preprocessing system throughput. Based on FSL-funded research at INL, the 2019 Herbaceous SOT replaces the horizontal bale grinder used in the first stage size reduction with a bale processor. The improved uniformity of biomass flow entering the PDU eliminated slugging flow from the first stage size reduction and improved the throughput of downstream operations. In order to achieve moisture reduction through frictional heating during grinding (which allowed elimination of the costly rotary drum dryer in previous SOTs), the second stage grinder was changed from a rotary shear, which does not remove moisture, back to a hammer mill. Finally, the 2019 Herbaceous SOT introduces modified three-pass and two-pass corn stover supply curves derived from the BT16 resource assessment, based on FY19 modeling results (WBS 4.2.1.20) quantifying economic benefits of ILM in the supply area, together with modeling results (WBS 1.2.1.5) identifying ILM strategies to increase grower participation. The 2019 Herbaceous SOT report documents the current modeled cost of an herbaceous feedstock supply system from harvest to the pretreatment reactor throat for hydrocarbon fuel production via biochemical conversion, based on equipment and processes now available or potentially available in the near term. The modeled cost also considers both the required quality and the availability of the biomass resources. The 2019 Herbaceous SOT predicts a modeled delivered feedstock cost of $81.37 /dry ton (2016$); this is a $2.30/dry ton (2016$) decrease from the 2018 Herbaceous SOT. Technology improvements that contributed to this modeled cost reduction include reduced cost for the new preprocessing design and quantification of the opportunities of the integrated landscape management (ILM) strategy and an increased grower participation rate to reduce the grower payment portion of biomass access costs, while maintaining or improving grower profitability. A greenhouse gas emissions (GHG) assessment was completed by Argonne National Laboratory using the 2019 Greenhouse Gases, Regulated Emissions, and Energy use in Transportation model, estimating an increase of 14.89 kg CO2e/ton from the 2018 SOT (69.27 kg CO2e/ton in 2018 to 84.16 kg CO2e/ton in 2019). The increase of energy consumption during preprocessing along with higher transportation distance to access low cost biomass from further distance contributed to the increase of GHG emissions in the 2019 Herbaceous SOT. The reason for the increased transportation distances was the cost tradeoff of going farther from the biorefinery to access the cheaper ILM-derived counties (the cheaper price outweighed the cost of increased supply radius).

09 BIOMASS FUELS↗

DOE OSTI2020

Herbaceous Feedstock 2018 State of Technology Report

The U.S. Department of Energy (DOE) promotes the production of advanced liquid transportation fuels from lignocellulosic biomass by funding fundamental and applied research that advances the state of technology (SOT). As part of its involvement with this mission, Idaho National Laboratory (INL) completes an annual SOT report for biomass feedstock logistics. This report summarizes supply system impacts of Bioenergy Technologies Office (BETO)-funded research and development efforts at INL and elsewhere (such as the High-Tonnage Feedstock Logistics projects (Webb et al. 2013a, Webb et al. 2013b, Webb et al. 2013c, Webb and Sokhansanj 2014, Sokhansanj et al. 2014) that lead to improvements in feedstock supply systems. These include improvements to and observed performance of innovative harvest and collection methods, storage technologies, transportation and handling approaches, and advanced preprocessing technologies. Biomass quality and variability, and the interface between feedstock quality and conversion performance are key drivers in addition to delivered feedstock cost. In this report, we estimate the benefits of R&D improvements to individual supply system unit operations, and present the status of feedstock logistics technology development for converting biomass into biofuels. These analyses are supported by experimental data where possible, and help to align the SOT relative to the cost goals defined in the Multi-Year Program Plan. The 2018 Herbaceous SOT aligned feedstock logistic design with current biorefinery’s design capacity utilized by biochemical conversion platform. Currently biochemical conversion platform utilizes a 725,000 dry ton/year biorefiney design for the techno economic analysis. Hence, feedstock delivered cost in the 2018 Herbaceous SOT is calculated based on biorefinery’s 725,000 dry ton design capacity instead of 800, 000 dry ton capacity utilized in the 2017 Herbaceous SOT. Biomass availabilities in this SOT were updated to year 2018 data from the 2016 Billion-Ton Report (BT16) (DOE 2016a), with the exception of switchgrass, for which the 2018 Herbaceous SOT utilized the 2019 switchgrass availability data from BT16. The BT16 report (DOE 2016a) does not project switchgrass availability in 2018; the soonest switchgrass is available in the BT16 report is 2019. Therefore, availability of switchgrass for this analysis was that projected for 2019. The 2018 Herbaceous SOT incorporates same technologies utilized in the 2017 Herbaceous SOT. However, a sensitivity analysis is performed to understand the impact of variation of process parameters on those technologies on feedstock logistic cost. New R&D data that shows the variations of process parameters affecting process performance is incorporated in the 2018 SOT to measure the variations in delivered feedstock cost. The 2018 Herbaceous SOT has also provided projected delivered feedstock of 2022 design case based on near term technical target under BETO funded R&D project. Finally, updated biorefinery size of 725,000 dry ton/year was incorporated within least-cost formulation model to select optimal siting and depot scales during optimization of the least cost blend. This modification to the optimization algorithm allows the trade-off between the cost of increased supply radius and the savings from selecting biomass from higher producing counties to be assessed. Such optimization has also showed the economic benefit of decentralized depots in comparison to centralized preprocessing co-located with the biorefinery by decoupling the biorefinery and feedstock locations. The 2018 Herbaceous SOT report documents the current modeled cost of a herbaceous feedstock supply system (from harvest to the pretreatment reactor throat, including grower payment) for hydrocarbon fuel production via biochemical conversion, based on equipment and processes now available or potentially available in the near term. The modeled cost also considers both the required quality and the availability of the biomass resources. The 2018 Herbaceous SOT predicts a modeled delivered feedstock cost of $83.67/dry ton (2016$); this is a $0.23/dry ton (2016$) decrease from the 2017 Herbaceous SOT. The modification of biorefinery’s designed capacity and increased projected biomass availability in the same supply shed contributed to this modeled cost reduction. The least-cost formulation model to optimally site and scale local distributed preprocessing depots also contributed to the cost reduction by considering county-level grower payment and distance from the biorefinery as variables in the optimization algorithm. Sensitivity analysis on various process parameters that affect delivered feedstock cost in the 2018 Herbaceous SOT shows that the delivered cost could varies from $80.45-$88.83/dry ton. The top factors that causes such variations are: effective baling rate, bale density, hammer mill throughput, interest rate and storage dry matter loss.

09 BIOMASS FUELS↗

DOE OSTI2019

Report of the Basic Energy Sciences Roundtable on Chemical Upcycling of Polymers

Plastics are ubiquitous in modern life. They are primarily made from synthetic carbon-based polymers— organic macromolecules made up of many repeating subunits called monomers—and are designed to be durable and resistant to degradation. Global plastics production has reached a rate of more than 400 million metric tons (MTs) per year, with more than 8 billion MTs produced in the past 50 years. Average production has increased by 36% in the past decade and is projected to grow to 700 million MTs in 2030—about 80 kg of plastics produced for every human on earth. Globally, 20% of discarded plastics are recycled (<10% in the United States), primarily using mechanical processes, and about 25% are incinerated for energy recovery. More than half are deposited into landfills or released into the environment. Thus, discarded plastics pose a long-term environmental challenge: For example, at the current rate of plastics production and disposal, the mass of plastics in the ocean is predicted to exceed the mass of fish by 2050. Current approaches to reducing unwanted plastics are insufficient to address the growing accumulation of discarded plastics. Although incineration eliminates unwanted plastics and recovers some of the energy used to make them, it uses up the potential resource and creates unwanted byproducts. Mechanical recycling—which involves shredding, heating, and remolding of the plastics—is more efficient than making them from petroleum products, using less than half as much energy to generate new plastics. However, mechanical recycling generally degrades, or downcycles, the polymers. Chemical recycling involves deconstruction of polymers by chemical processes to monomers for conversion back into polymers or to molecular intermediates that can be used as fuel or feedstock by the chemical industry. However, present methods (e.g., pyrolysis—high-temperature decomposition in the absence of oxygen), are energy-intensive and require further processing to make products. Chemical upcycling of polymers—the process of selectively converting discarded plastics into chemicals, fuels, or materials with higher value—holds the promise of changing the paradigm for discarded plastic from waste to valued resource. A significant opportunity exists for fundamental research to provide the foundational knowledge required to move toward a circular lifecycle for plastics, in which the chemical constituents of plastics are reformed into polymers or repurposed to give them another life. To identify the fundamental challenges and research opportunities that could accelerate the transformation of discarded plastics to higher-value fuels, chemicals, and materials, the US Department of Energy, Office of Science, Office of Basic Energy Sciences sponsored a Roundtable on Chemical Upcycling of Polymers, which was held near Washington, DC, on April 30–May 1, 2019. This roundtable identified four Priority Research Opportunities to address the complex chemical transformations and physical processes underlying the upcycling of discarded plastics.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2022

Batteries Included: Top 10 Findings from Berkeley Lab Research on the Growth of Hybrid Power Plants in the United States

One of the most important electric power system trends of the 2010s was the rapid deployment of wind turbines and photovoltaic arrays, but a twist for the 2020s may be the rapid deployment of ‘hybrid’ generation resources. Hybrid power plants typically combine solar or wind (or other energy sources) with co-located storage. While hybridization helps to ease the challenge of balancing variable supply and demand, its relative novelty means that research is needed to facilitate integration and promote innovation. Combining the characteristics of multiple energy, storage, and conversion technologies poses complex questions for grid operations and economics. Project developers, system operators, planners, and regulators would benefit from better data, methods, and tools to estimate the costs, values, and system impacts of hybrid projects. This publication showcases some of Berkeley Lab’s robust research program intended to support private- and public-sector decision-making about hybrid plants in the United States. Our short briefing summarizes articles that we published between 2020 and 2022, links to the in-depth reports, and provides contact details for further engagement on the specific research topics: Growth: Developer interest in hybrid power plants is strong and growing Price vs. Value: PV+storage hybrids have low PPA prices and high value in some regions Market Drivers: Solar hybridization is driven by tax credits and other benefits Configuration Choices: Market prices have incentivized shorter duration batteries with PV Capacity Value: The capacity contribution of a hybrid is less than the sum of its parts Ancillary Services: AS markets are a valuable yet fleeting option for hybrids Market Participation: Hybrids can more flexibly engage with electricity markets Operations: The power system value of hybrids depends on how they are operated Distributed Hybrids: Growth of customer-sited PV+storage hybrids offers new opportunities Future Research: Where next? Priority areas for hybrid power research.

25 ENERGY STORAGE↗

DOE OSTI2021

Herbaceous Feedstock 2021 State of Technology Report

09 BIOMASS FUELS↗

DOE OSTI2017

Numerical simulation of diverse thermal in situ upgrading processes for the hydrocarbon production from kerogen in oil shale reservoirs

© 2017, © The Author(s) 2017. We investigate the productivity and product selectivity of diverse thermal in situ upgrading processes in oil shale reservoirs. In situ upgrading processes applying the ideas of Shell In situ Conversion Process, ExxonMobil Electrofrac, and Texas A&M Steamfrac are simulated by using sector models with the assumption of symmetric patterns. In-house fully functional simulator is used, which has been developed for the kerogen pyrolysis and hydrocarbon production. In the simulation cases, sensitivity analyses to the factors having major influence on the productivity and product selectivity are conducted. The effects of the temperature of vertical heaters, the spacing of hydraulic fractures, and the position of horizontal production wells are analyzed in the applied In situ Conversion Process, Electrofrac, and Steamfrac, respectively. In the applied In situ Conversion Process cases, hydrocarbon production increases with the increasing heater temperature. In the applied Electrofrac cases, hydrocarbon production increases with the increasing spacing of hydraulic fractures, even though longer time period for the process is needed. In the applied Steamfrac cases, the case of production well located at the same depth to the injection well shows the least hydrocarbon production. Among the processes, the applied In situ Conversion Process cases show the highest weight percentage of total hydrocarbon components in the produced fluid, and the applied Electrofrac cases follow it. The applied Steamfrac cases show far lower weight percentage of hydrocarbon production than the other methods. In terms of the mass ratio of produced hydrocarbon to decomposed kerogen, the applied Steamfrac cases show the largest value among the processes by aqueous phase sweeping liquid organic phase, but they also show the huge water oil mass ratio by the continuous injection of hot water. All the applied In situ Conversion Process cases and the Electrofrac case with the short spacing of hydraulic fractures show good heating efficiency by decomposing whole kerogen in the system.

Lee, Kyung Jae↗

DOE OSTI2016

Contactless measurement of equilibrium electron concentrations in n -type InAs/InAs1−xSbx type-II superlattices

Measurements of the equilibrium majority carrier electron concentration (n0) in narrow-bandgap n-type InAs/InAs1−xSbx type-II superlattices are made using contactless time-resolved microwave reflectance (TMR). By calibrating TMR decays to the number of optically injected electron-hole pairs, direct conversion to carrier lifetimes as a function of excited carrier density is made and allowing for accurate measurement of n0. The temperature dependence of both n0 and the intrinsic carrier density (ni) are measured using this method, where n0 = 1 × 1015 cm−3 and ni = 1.74 × 1011 cm−3 at 100 K. These results provide non-destructive insight into critical parameters that directly determine infrared photodetector dark diffusion current.

Olson, B. V. (ORCID:0000000314212541)↗

DOE OSTI2017

Methods for the chemical synthesis of carbon nanotubes: an approach based on hemispherical polyarene templates

Abstract Hemispherical polyarenes represent attractive templates from which carbon nanotubes of the same diameter and rim structure (chirality) might be grown by repetitive annulation reactions. The resulting single-index ( n,m ) nanotubes would have one end open and the other end capped by the original template. Efforts in the author’s laboratory to synthesize (5,5) and (6,6) nanotube end-caps are described. Nitroethylene is shown to serve well as a “masked acetylene” for the conversion of polyarene bay regions into new unsubstituted benzene rings by a Diels-Alder cycloaddition/aromatization process. Benzyne reacts similarly, both in solution and in the gas phase. These annulation reactions are proposed as methods for elongating large-diameter templates that have bay regions on their rims into structurally uniform, single-walled carbon nanotubes. Unfortunately, the bay regions on the strongly curved rim of the small-diameter (5,5) nanotube end-cap 3 resist Diels-Alder cycloadditions with both nitroethylene and benzyne. Pentabenzocorannulene ( 14 ) is proposed as a promising candidate for surface-catalyzed cyclodehydrogenation to a surface-bound hemispherical polyarene that could serve as a template for synthesis of pure (5,5) carbon nanotubes.

Chemistry↗

DOE OSTI2016

Quadratic general rotary unitized design for doping concentrations and up-conversion luminescence properties of Er{sup 3+}/Yb{sup 3+} co-doped NaLa(MoO{sub 4}){sub 2} phosphors

Highlights: • NaLa(MoO4)2: Er3+/Yb3+ phosphor is synthesized by solid state method. • QGRUD is first applied to the codoping concentration option. • Optimized phosphor presents more stable UC emissions than the commercial phosphor. - Abstract: It is still a great challenge that designing proper codoping concentrations of rare earth ions for achieving intensest expected emission from the studied phosphor. In this work, the quadratic general rotary unitized design (QGRUD) was introduced into the codoping concentration option of NaLa(MoO{sub 4}){sub 2}: Er{sup 3+}/Yb{sup 3+} phosphor for upconversion (UC) applications, and the optimum doping concentrations of Er{sup 3+} and Yb{sup 3+} for achieving maximum UC luminescence intensity, which is close to commercial NaYF{sub 4}:Er{sup 3+}/Yb{sup 3+} phosphor, were obtained. The two-photon process was assigned to the green UC emissions in the optimized NaLa(MoO{sub 4}){sub 2}: Er{sup 3+}/Yb{sup 3+} phosphor. It was also demonstrated that the optimized phosphor presented more stable upconversion emissions than the commercial NaYF{sub 4}:Er{sup 3+}/Yb{sup 3+} phosphor.

36 MATERIALS SCIENCE↗

DOE OSTI2023

Efficient Hydraulic-to-electric Energy Conversion for PCM-based Ocean Thermal Gradient Energy System to Power Uncrewed Underwater Vehicles

Since the 2000, there have been numerous investigations into electrical energy storage types that use ocean thermal-to-electricity conversion techniques. Field tests have demonstrated that this technology is feasible for UUVs with long-term missions of over 3,000 km per deployment. Nonetheless, the energy generated by this method is not sufficient to meet the energy requirements of Unscrewed Underwater Vehicles (UUVs). The objective of this study is to design a highly effective ocean thermal gradient energy system to support long-term missions of a UUV. To enhance the performance of the thermal gradient energy system, we have developed a hybrid type (buoyancy regulation and electrical storage). Phase Change Material (PCM)-based energy harvesting system to facilitate efficient UUV operations. A prototype of the hydraulic-to-electric conversion system was implemented, and experimental findings indicate that the hybrid system successfully delivers hydraulic energy for buoyancy change and improved efficiency of hydraulic-to-electric energy conversion, demonstrating its potential as a promising technology for supporting long-term UUV missions.

Deng, Zhiqun↗

DOE OSTI2023

Automated Laboratory Kilogram-Scale Graphene Production from Coal

The flash Joule heating (FJH) method converts many carbon feedstocks into graphene in milliseconds to seconds using an electrical pulse. This opens an opportunity for processing low or negative value resources, such as coal and plastic waste, into high value graphene. Here, in this work, a lab-scale automation FJH system that allows the synthesis of 1.1 kg of turbostratic flash graphene from coal-based metallurgical coke (MC) in 1.5 h is demonstrated. The process is based on the automated conversion of 5.7 g of MC per batch using an electrical pulse width modulation system to conduct the bottom-up upcycle of MC into flash graphene. This study then compare this method to two other scalable graphene synthesis techniques by both a life cycle assessment and a technoeconomic assessment.

01 COAL, LIGNITE, AND PEAT↗

DOE OSTI2022

Comparison of the canonical transformation and energy functional formalisms for ab initio calculations of self-localized polarons

In materials with strong electron-phonon (e-ph) interactions, charge carriers can distort the surrounding lattice and become trapped, forming self-localized (small) polarons. We recently developed an ab initio approach based on canonical transformations to efficiently compute the formation and energetics of small polarons A different approach based on a Landau-Pekar energy functional has been proposed in the recent literature. Here in this work, we analyze and compare these two methods in detail. We show that the small polaron energy is identical in the two formalisms when using the same polaron wave function. We also show that our canonical transformation formalism can predict polaron band structures and can properly treat zero- and finite-temperature lattice vibration effects, although at present using a fixed polaron wave function. Conversely, the energy functional approach can compute the polaron wave function, but as we show here, it neglects lattice vibrations and cannot address polaron self-localization and thermal band narrowing. Taken together, this work relates two different methods developed recently to study polarons from first-principles, highlighting their merits and shortcomings and discussing them both in a unified formalism.

36 MATERIALS SCIENCE↗

DOE OSTI2019

Genomewide and Enzymatic Analysis Reveals Efficient D-Galacturonic Acid Metabolism in the Basidiomycete Yeast Rhodosporidium toruloides

Biorefining of renewable feedstocks is one of the most promising routes to replace fossil-based products. Since many common fermentation hosts, such as Saccharomyces cerevisiae , are naturally unable to convert many component plant cell wall polysaccharides, the identification of organisms with broad catabolism capabilities represents an opportunity to expand the range of substrates used in fermentation biorefinery approaches. The red basidiomycete yeast Rhodosporidium toruloides is a promising and robust host for lipid- and terpene-derived chemicals. Previous studies demonstrated assimilation of a range of substrates, from C 5 /C 6 sugars to aromatic molecules similar to lignin monomers. In the current study, we analyzed the potential of R. toruloides to assimilate d -galacturonic acid, a major sugar in many pectin-rich agricultural waste streams, including sugar beet pulp and citrus peels. d -Galacturonic acid is not a preferred substrate for many fungi, but its metabolism was found to be on par with those of d -glucose and d -xylose in R. toruloides . A genomewide analysis by combined transcriptome sequencing (RNA-seq) and RB-TDNA-seq revealed those genes with high relevance for fitness on d -galacturonic acid. While R. toruloides was found to utilize the nonphosphorylative catabolic pathway known from ascomycetes, the maximal velocities of several enzymes exceeded those previously reported. In addition, an efficient downstream glycerol catabolism and a novel transcription factor were found to be important for d -galacturonic acid utilization. These results set the basis for use of R. toruloides as a potential host for pectin-rich waste conversions and demonstrate its suitability as a model for metabolic studies with basidiomycetes. The switch from the traditional fossil-based industry to a green and sustainable bioeconomy demands the complete utilization of renewable feedstocks. Many currently used bioconversion hosts are unable to utilize major components of plant biomass, warranting the identification of microorganisms with broader catabolic capacity and characterization of their unique biochemical pathways. d -Galacturonic acid is a plant component of bioconversion interest and is the major backbone sugar of pectin, a plant cell wall polysaccharide abundant in soft and young plant tissues. The red basidiomycete and oleaginous yeast Rhodosporidium toruloides has been previously shown to utilize a range of sugars and aromatic molecules. Using state-of-the-art functional genomic methods and physiological and biochemical assays, we elucidated the molecular basis underlying the efficient metabolism of d -galacturonic acid. This study identified an efficient pathway for uronic acid conversion to guide future engineering efforts and represents the first detailed metabolic analysis of pectin metabolism in a basidiomycete fungus.

59 BASIC BIOLOGICAL SCIENCES↗

DOE OSTI2023

Direct catalytic conversion of alcohols to olefins of higher carbon number with reduced ethylene production

A catalyst composition for converting an alcohol to olefins, the catalyst composition comprising the following components: (a) a support (e.g., particles) comprising silicon and oxygen; (b) at least one of copper and silver residing on and/or incorporated into said support; and (c) at least one lanthanide element residing on and/or incorporated into said support. The catalyst may also further include component (d), which is zinc. Also described herein is a method for converting an alcohol to one or more olefinic compounds (an olefin fraction) by contacting the alcohol with a catalyst at a temperature of at least 100° C. and up to 500° C. to result in direct conversion of the alcohol to an olefin fraction containing one or more olefinic compounds containing at least three carbon atoms; wherein ethylene and propylene are produced in a minor proportion of the olefin fraction, and butenes and higher olefins are produced in major proportion.

Li, Zhenglong↗

DOE OSTI2022

Versatile Sequential Casting Processing for Highly Efficient and Stable Binary Organic Photovoltaics

Forming an ideal bulk heterojunction (BHJ) morphology is a critical issue governing the photon to electron process in organic solar cells (OSCs). Complementary to the widely-used blend casting (BC) method for BHJ construction, sequential casting (SC) can also enable similar or even better morphology and device performance for OSCs. Here, BC and SC methods on three representative donor:acceptor (D:A) blends are utilized, that is, PM6:PC 71 BM, PM6:IT-4F and PM6:L8-BO. Higher power conversion efficiencies (PCEs) in all cases by taking advantage of beneficial morphology from SC processing are achieved, and a champion PCE of 18.86% (certified as 18.44%) based on the PM6:L8-BO blend is reached, representing the record value among binary OSCs. The observations on phase separation and vertical distribution inspire the proposal of the swelling–intercalation phase-separation model to interpret the morphology evolution during SC processing. Further, the vertical phase segregation is found to deliver an improvement of device performance via affecting the charge transport and collection processes, as evidenced by the D:A-ratio-dependent photovoltaic properties. Besides, OSCs based on SC processing show advantages on device photostability and upscale fabrication. Finally, this work demonstrates the versatility and efficacy of the SC method for BHJ-based OSCs.

14 SOLAR ENERGY↗

DOE OSTI2020

Secondary Ion Mass Spectrometry (SIMS) for Chemical Characterization of Metal Halide Perovskites

Metal halide perovskite (MHP) solar cells have attracted much attention due to the rapidly growing power conversion efficiency that has reached 25.2% in a decade, comparable to established commercial photovoltaic modules. Compositional engineering is one of the most effective methods to boost the performance of MHP solar cells. Further improving the efficiency and the stability of MHP solar cells necessitates good understanding of the chemical–efficiency correlation and the chemical evolution during the degradation of MHP solar cells. In this regard, time-of-flight secondary ion mass spectrometry (ToF-SIMS) is a powerful tool to investigate the chemical aspect of MHPs and has played an important role in advancing the development of MHP optoelectronics. However, up to date, a review that can guide future utilization of ToF-SIMS in the MHP development is missing. In this paper, the capabilities of ToF-SIMS in MHP investigations are summarized and analyzed from simple material synthesis and chemical distribution to more complicated device operation mechanism and stability. The strength of ToF-SIMS in resolving important issues in this field, such as interface composition, ion migration, and degradation in MHP is highlighted. Finally, an outlook with an emphasis on making the utmost of ToF-SIMS in developing MHP devices is provided.

36 MATERIALS SCIENCE↗