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All sourcesNASA NTRSDOE OSTI
DOE OSTI2022

Analysis of HolosGen Sub-Scale Simulator with Plant Dynamics Code

The Subcritical Power Module Sub-scale Simulator (SPM-SS) has been designed and constructed by HolosGen LLC under the ARPA-E MEITNER program to simulate the thermal-hydraulic and heat transfer behavior of the full-scale Holos-Quad Subcritical Power Modules (SPMs). Four coupled SPMs, each rated at 5.5MW, form the Holos-Quad gas-cooled microreactor design. The SPM-SS represents a substantially scaled-down system with a power rating less than 40 kW, equipped with an electrically heated fuel cartridge heat exchanger, an electrically heated compressor heat exchanger, and a valve actuated turbine heat exchanger, in addition to a recuperator and a cooler heat exchanger. The fuel cartridge represents a portion of the full-scale SPM core, the compressor heat exchanger mimics the temperature changes resulting from the compressor’s turbomachinery inefficiencies, the turbine heat exchanger mimics the expansion process normally occurring through the turbine, while the recuperator and cooler heat exchangers complete the subscale simulator loop. The heaters equipping the fuel cartridge and the compressor heat exchangers are electronically controlled to simulate normal and off-normal SPM operating conditions. The full-scale Holos-Quad SPM design eliminates the traditional balance of plant and executes thermal-to-electric energy conversion by means of an intercooled Brayton cycle with decoupled compressor-turbine turbomachinery. The Holos-Quad full-scale design is equipped with a multi-stage axial Low- and High-Pressure compressor, and a multistage axial turbine. The SPM-SS is designed for testing and validation of selected components which are instead coupled by a traditional balance of plant. The SPMSS is not equipped with turbo-machinery (compressor and turbine) as the development of these components were excluded from the scope of work under the ARPA-E MEITNER funding program. The SPM-SS balance of plant enables modifications, replacement and testing of individual components with different working fluids and is designed to include the turbo-machinery components that will be developed in future research . The SPM-SS can be operated with different gases, variable mass-flow-rates, pressures, and temperatures to obtain test data for selected components, whose performance can be scaled to validate the computer model of the full-scale SPM at various conditions (e.g., start-up, transients conditions). The SPM-SS can operate at the maximum Holos-Quad design pressure of 7 MPa, and a maximum temperature limited to 650 °C by the electrical heaters. Several SPM-SS tests have been conducted and analyzed with the Plant Dynamics Code (PDC) developed at the Argonne National Laboratory (ANL). These tests aimed at validating the PDC modeled predictions of the full-scale Holos-Quad design with data from selected SPM-SS components. In order to address SPM-SS specific characteristics, such as components heat losses and absence of turbomachinery components, some modifications to the PDC have been implemented to factor the design differences from the full-scale Holos-Quad SPM to the SPM-SS. As the PDC offers capabilities to analyze systems with different working fluids, air, nitrogen, and helium were utilized as the SPM-SS working fluids. Air was utilized to fine-tune the SPM-SS Systems Structures and Components (SSCs), nitrogen was utilized to pressure test the SPM-SS loop at the SPMs design maximum pressure of 7MPa. Helium was utilized as the working fluid circulating through the SPM-SS SSCs for specific tests to validate the PDC predictions of the fuel cartridge heat exchanger. SPM-SS tests data were also analyzed with both the steady-state and transient analysis capabilities offered by the PDC. This report describes the PDC analysis of the SPM-SS tests data, including the necessary code modifications and comparison of the code results with the experimental data. Based on the results, a discussion is presented on how the analysis supports design and transient calculations of the full-scale Holos-Quad microreactor. Also based on the results of this work, recommendations are made for future optimizations of the SPM-SS components and PDC model development needs.

22 GENERAL STUDIES OF NUCLEAR REACTORS↗
DOE OSTI2025

Biotransformation of Phenolics in Spent Liquor from Aqueous Ammonia Pretreatment

Spent liquors of biomass pretreatment provide a source for renewable chemical production. These liquors require treatment before being discharged; otherwise, they negatively impact the environment. Herein, spent liquors from aqueous ammonia pretreatment of poplar wood are characterized for phenolic content via liquid chromatography–mass spectrometry and nuclear magnetic resonance spectroscopy. The main phenolics are phenol, p-hydroxybenzamide (pHBAm), and p-hydroxybenzoic acid (pHBA), of which pHBAm and pHBA are produced from the ester-linked p-hydroxybenzoates in poplar wood. Phenol is produced from pHBA via decarboxylation. The potential biotransformation of the extracted phenolics into 2-pyrone-4,6-dicarboxylic acid (PDC) is assessed using an engineered strain of Novosphingobium aromaticivorans DSM12444 (PDC strain). Biotransformation of pHBAm to PDC is shown to be possible in the presence of pHBA, but not when pHBAm is the sole phenolic substrate, this is the first reported observation of N. aromaticivorans producing PDC from an aromatic amide. The phenol present is not transformed to PDC and does not inhibit PDC production. This study demonstrates that the phenolic amide in spent liquor from ammonia pretreatment can be valorized via biotransformation using N. aromaticivorans, which adds to the growing versatility of N. aromaticivorans as a microbial chassis for converting plant-derived compounds to useful products.

biomass↗
DOE OSTI2021

Development of platforms for functional characterization and production of phenazines using a multi-chassis approach via CRAGE

Phenazines (Phzs), a family of chemicals with a phenazine backbone, are secondary metabolites with diverse properties such as antibacterial, anti-fungal, or anticancer activity. The core derivatives of phenazine, phenazine-1-carboxylic acid (PCA) and phenazine-1,6-dicarboxylic acid (PDC), are themselves precursors for various other derivatives. Recent advances in genome mining tools have enabled researchers to identify many biosynthetic gene clusters (BGCs) that might produce novel Phzs. Here, to characterize the function of these BGCs efficiently, we performed modular construct assembly and subsequent multi-chassis heterologous expression using chassis-independent recombinase-assisted genome engineering (CRAGE). CRAGE allowed rapid integration of a PCA BGC into 23 diverse γ-proteobacteria species and allowed us to identify top PCA producers. We then used the top five chassis hosts to express four partially refactored PDC BGCs. A few of these platforms produced high levels of PDC. Specifically, Xenorhabdus doucetiae and Pseudomonas simiae produced PDC at a titer of 293 mg/L and 373 mg/L, respectively, in minimal media. These titers are significantly higher than those previously reported. Furthermore, selectivity toward PDC production over PCA production was improved by up to 9-fold. The results show that these strains are promising chassis for production of PCA, PDC, and their derivatives, as well as for function characterization of Phz BGCs identified via bioinformatics mining.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2022

An Aluminum-Based Metal–Organic Cage for Cesium Capture

Metal–organic cages are a class of supramolecular structures that often require the careful selection of organic linkers and metal nodes. Of this class, few examples of metal–organic cages exist where the nodes are composed of main group metals. Herein, we have prepared an aluminum-based metal–organic cage, H 8 [Al 8 (pdc) 8 (OAc) 8 O 4 ] (Al-pdc-AA), using inexpensive and commercially available materials. The cage formation was achieved via solvothermal self-assembly of solvated aluminum and pyridine-dicarboxylic linkers in the presence of a capping agent, acetic acid. The obtained supramolecular structure was characterized by single-crystal X-ray diffraction (SCXRD), thermogravimetric analysis, and NMR spectroscopy. Based on crystal structure and computational analyses, the cage has a 3.7 Å diameter electron-rich cavity suitable for the binding of cations such as cesium (ionic radius of 1.69 Å). Here, the host–guest interactions were probed with 1 H and 133 Cs NMR spectroscopy in DMSO, where at low concentrations, Cs + binds to Al-pdc-AA in a 1:1 ratio. The binding site was identified from the crystal structure of CsH 7 [Al 8 (pdc) 8 (OAc) 8 O 4 ] (Cs + Al-pdc-AA), and a binding affinity of ~10 6 –10 7 M –1 was determined from NMR titration experiments. The Al-pdc-AA showed improved selectivity for cesium binding over alkali metal cations (Cs + > Rb + > K + >> Na + ~ Li + ). Collectively, the study reports a novel aluminum cage that can serve as a promising host for efficient and selective cesium removal.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2023

Extension of Plant Dynamics Code Capabilities for Simulation of TerraPower Pascal Reactor

Argonne National Laboratory has been developing the Plant Dynamics Code (PDC) for design and transient analysis of supercritical carbon dioxide (sCO 2 ) Brayton cycles. In previous analyses with PDC, only indirect sCO 2 cycles, where the heat is being added through a heat exchanger, such as sodium-to-CO 2 HX, were analyzed. Under the U.S. Department of Energy Technology Commercialization Fund (TCF), Argonne cooperated with TerraPower to bring the Plant Dynamics Code to commercial market. The main focus of the TCF project is to extend the application base and the code usability by developing the capabilities to be able to simulate reactor systems with direct sCO 2 cycles. These new PDC capabilities have been developed in application to the TerraPower’s Pascal reactor concept. This report documents the Pascal reactor modeling with the PDC, including simulation of the Pascal split-expansion cycle, the development of the reactor module in the PDC, modeling of the Pascal’s shutdown heat removal system in PDC, and other updates to the code. The report also describes the results of the steady state and transient demonstration of the newly developed code features.

21 SPECIFIC NUCLEAR REACTORS AND ASSOCIATED PLANTS↗
DOE OSTI2023

Photon-to-Digital Converters for Neutron Imaging Instruments (Final Report)

Oak Ridge National Laboratory (ORNL) collaborated with the Université de Sherbrooke (UdeS) to design a modular and scalable tile of innovative digital photodetectors called Photon-to-Digital Converters (PDC) and the required subsystems to demonstrate the feasibility of large area single-photon detectors to support high-resolution, depth-of-interaction, fast neutron radiography based on scintillation detectors. The goal is to demonstrate the advantages of using PDC over conventional Silicon Photomultiplier (SiPM) for neutron imaging systems. The basic building blocks of analog SiPM and PDC are Single-Photon Avalanche Photodiodes (SPAD). The main difference between conventional SiPMs and PDCs, is in the fact that analog SiPMs sum the charge produced by individual SPAD passively, while in PDCs each SPAD is read out individually by an active electronic circuit. Hence, PDCs provide a direct photon-to-bit conversion where a logic “1” means that there was a detection in a given SPAD. Conversely, an analog SiPM requires a sophisticated preamplifier (current amplifiers or transimpedance amplifier) followed by a shaping amplifier and an analog-to-digital converter. Moreover, since the charge from each SPAD varies slightly, the passive sum of the analog SiPM will have signal fluctuations for the same amount of photon detected. This is one of many issues that is completely eliminated by individual one-to-one SPAD read out in PDCs. The large area required for scintillator readouts for neutron imaging is such that the output capacitance of a large area of SiPM arrays is very high. This creates a burden on the signal-to-noise optimization with respect to the power budget. For PDC, the power consumption is dictated by rate of the incident photon flux, or in photon-starved environments, the dark noise rate of the SPAD array. In other words, the power consumption in the absence of events is extremely low. Hence, the power consumption of a PDC read out system is much lower than its analog counterpart. Further, the large SiPM capacitance may introduce signal distortions on the scintillator fast rise or decay time with undesired effects on timing and pulse shape discrimination. The problem is absent in PDCs, as their readout is independent on device capacitance. UdeS is the world leader in 3D vertical integration of frontside illuminated SPAD arrays over CMOS readouts. These capabilities allow future production of “3D PDC” with maximum photosensitive fill factor and electronic functionalities tailored to the application. UdeS' vast knowledge of SPADs and CMOS design made the team an ideal collaborator in the development of large area high-resolution fast neutron radiography.

42 ENGINEERING↗
DOE OSTI2025

LDRD conclusion poster - Synthesizing Heterometallic Uranium Single Crystals to Understand the Influence of the Secondary Metals on Uranyl Axial Bond Strength

Understanding how transition metals influenced the chemistry of lanthanide and actinide (f-element) materials is critical for advancing separation technologies, materials design, and coordination chemistry. This project examined how incorporating first-row transition metals affected the structural and spectroscopic properties of f-element coordination polymers. In uranium(VI)-based systems synthesized with 2,6-pyridinedicarboxylic acid (PDC) ligands, single-crystal X-ray diffraction and Raman spectroscopy revealed that the presence of transition metals shortened the uranyl axial bond and induced a blue shift in its symmetric stretching vibration—evidence of increased bond strength. Electronic structure analysis, including Density of States (DOS) calculations using density functional theory (DFT), revealed altered orbital overlaps and highlighted the role of transition metal d-orbitals in modulating bonding. Raman modes were modeled using truncated structural fragments in collaboration with the University of Notre Dame, and although the predicted frequencies were lower than experimental values, they remained within expected ranges. In parallel, similar experiments with cerium (Ce) in the presence of cobalt (Co) and PDC demonstrated multi-step single-crystal-to-single-crystal transformations—behavior not observed in the uranium systems. Initial products included light yellow, orange, and polycrystalline materials. Single-crystal X-ray diffraction studies, conducted in collaboration with the Colorado School of Mines, identified the yellow phase as monometallic Ce(PDC)2(H2O)2·4H2O and the orange phase as heterometallic Ce2Co(PDC)4(H2O)6. After standing in solution for one week, both phases fully transformed into a dark yellow crystalline phase, [Ce3(PDC)5(H2O)8].6(H2O). Remarkably, this transformation was reversible—disturbing the equilibrium by removing some crystals caused reversion to the initial Ce(PDC)2(H2O)2·4H2O phase, highlighting dynamic behavior. All three structures were previously unreported. Solid-state UV-visible and Raman spectroscopy further distinguished these phases, revealing ligand-to-metal charge transfer involving Ce and characteristic d–d transitions from Co(II). The precise mechanism driving these transformations remained unclear; however, pH-dependent experiments confirmed that the transformation did not occur when the pH decreased. Overall, the project demonstrated that transition metals could be employed to tune bonding interactions, structural dimensionality, and optical properties in f-element materials, establishing new pathways for designing functional heterometallic systems. The work resulted in several novel structural discoveries and fostered productive collaborations with the University of Notre Dame and the Colorado School of Mines.

37 - INORGANIC, ORGANIC, PHYSICAL AND ANALYTICAL C↗
DOE OSTI2022

Biological funneling of phenolics from transgenic plants engineered to express the bacterial 3-dehydroshikimate dehydratase (qsuB) gene

The economic and environmental sustainability of lignocellulosic biomass biorefineries is predicated on generating biofuels and bioproducts from cell-wall polysaccharide and lignin polymers. Historical efforts in plant genetic engineering have focused on the development of strategies that facilitate biomass deconstruction, with more recently efforts including the synthesis of high-value chemicals in planta . One such genetic modification is the expression of the bacterial quinate and shikimate utilization B ( qsuB ) gene that increases the accumulation of protocatechuic acid in lignocellulosic biomass. Herein, we evaluated the effectiveness of an alkaline pretreatment process to extract phenolics directly from wild-type and QsuB-transgenic lines of Arabidopsis, poplar, and sorghum, and then upgrade them to the polyester precursor 2-pyrone-4,6-dicarboxylic acid (PDC) with an engineered strain of Novosphingobium aromaticivorans . Protocatechuic acid extracted from all QsuB transgenic lines was found to be mostly in the glycosylated form. Glycosylated protocatechuic acid and other plant-derived phenolics were effectively metabolized by N. aromaticivorans, and PDC production was greatest using extracts from an Arabidopsis QsuB transgenic line (∼5% w/w), followed by QsuB sorghum (∼1.1% w/w), and QsuB poplar (∼0.4% w/w) lines. The comparison of PDC production from wild-type and QsuB transgenic lines of Arabidopsis, poplar, and sorghum demonstrates the utility of a mild alkaline pretreatment to liberate phenolics from plant biomass that are either naturally present or that accumulate as a consequence of genetic engineering strategies. All QsuB transgenic lines outperformed their wild-type counterparts with respect to observed PDC yields. In addition, microbial funneling to PDC was effective even when most of the protocatechuic acid extracted was in glycosylated form, clearly demonstrating that this bacterium can metabolize these aromatic conjugates. These findings illustrate the benefits of combining plant and microbial engineering for bioproduct formation from phenolics in lignocellulosic biorefineries.

Umana, German E.↗
NASA NTRS2019

Exceptional Thermal Properties of Polymer-Derived Ceramic Composites Reinforced with High Volume Fractions of Boron Nitride Nanotube at Elevated Temperature

We report for the first time the synthesis of boron nitride nanotube (BNNT) reinforced ceramic composites using the polymer derived ceramic (PDC) processing route. The nanocomposites had a BNNT loading of up to 35.4 vol.%. TGA results showed that the nanocomposites have good thermal stability up to 900 oC in air. BNNTs in the nanocomposites survived in an oxidizing environment up to 900 oC, revealing that the nanocomposites can be used for high temperature applications. Thermal conductivity of PDC reinforced with 35.4 vol.% BNNT was measured as 4.123 W/(m·K) at room temperature, which is a 2100 % increase compared to that of pristine PDC. The thermal conductivity value increases with the increase of BNNT content. A thermal conductivity percolation phenomenon appeared when the BNNT content increased to 36±5 vol.%. The results of this study showed that BNNTs could effectively improve the thermal conductivity of PDC materials. BNNT reinforced PDC could be used as thermal structural materials in a harsh environment at the temperature up to 900 deg C.

Yujun Jia↗
DOE OSTI2025

Physics-Based Limiter Redesign and Bit Performance Analysis at The Geysers

As part of a U.S. DOE Geothermal Technologies Office funding opportunity, Geysers Power Company, LLC (GPC), an indirect subsidiary of Calpine Corporation, partnered with Sandia National Labs, EGI at the University of Utah, and Texas A&M University to demonstrate increased drilling performance at The Geysers Geothermal Field. The performance target in the drilling demonstrations is at least a 25% improvement in rates of penetration, with increased footage on bottom for each bit coupled with increased bit life and time drilling. The project leverages advances in oil and gas drilling technologies including PDC bits, along with the physics-based limiter redesign techniques championed in drilling demonstrations conducted at the Utah FORGE geothermal site. The planned drilling demonstrations are being conducted as part of an existing drilling campaign intended to enhance reservoir utilization. The wells are typically drilled to the top of the reservoir with mud and then air-drilled to total depth (TD) through fractured zones at temperatures ≥ 450°F. A major goal of the project is to assess the effectiveness of implementing mechanical specific energy (MSE) and drilling dysfunction diagnosis and remediation in these challenging environments, as well as alternate rock reduction technologies. The first demonstration well has been completed, with 15 PDC bit runs in the 17.5”, 12.25” and 8.5” sections. Initial analysis shows ROP gains in all three sections, especially in the 17.5” and 12.25” sections, compared with conventional roller cone bit runs in the demonstration well and offset wells. However, in the 8.5” hole, wear and damage to the PDC bits resulted in relatively short bit runs. Analysis is underway to take advantage of the positive results and remediate the challenges. This paper provides updates on drilling activities conducted since the Phase 1 demonstration well at GDC-36 which was drilled from November 2023-January 2024. Additional analysis of the bit performance has been conducted. Furthermore, in subsequent wells drilled by GPC, PDC bits have been used extensively, building on the gains realized at GDC-36. GPC has continued to work with bit vendors to identify designs that last longer in the harsh, air-drilled 8.5” portions of the wells. Planning for the Phase 2 demonstration at Prati-44 is ongoing.

15 GEOTHERMAL ENERGY↗
NASA NTRS2010

Presearch Data Conditioning in the Kepler Science Operations Center Pipeline

We describe the Presearch Data Conditioning (PDC) software component and its context in the Kepler Science Operations Center (SOC) pipeline. The primary tasks of this component are to correct systematic and other errors, remove excess flux due to aperture crowding, and condition the raw flux light curves for over 160,000 long cadence (~thirty minute) and 512 short cadence (~one minute) targets across the focal plane array. Long cadence corrected flux light curves are subjected to a transiting planet search in a subsequent pipeline module. We discuss the science algorithms for long and short cadence PDC: identification and correction of unexplained (i.e., unrelated to known anomalies) discontinuities; systematic error correction; and excess flux removal. We discuss the propagation of uncertainties from raw to corrected flux. Finally, we present examples of raw and corrected flux time series for flight data to illustrate PDC performance. Corrected flux light curves produced by PDC are exported to the Multi-mission Archive at Space Telescope [Science Institute] (MAST) and will be made available to the general public in accordance with the NASA/Kepler data release policy.

Twicken, Joseph D.↗
DOE OSTI2024

Characterization of lignin-degrading enzyme PmdC, which catalyzes a key step in the synthesis of polymer precursor 2-pyrone-4,6-dicarboxylic acid

Pyrone-2,4-dicarboxylic acid (PDC) is a valuable polymer precursor that can be derived from the microbial degradation of lignin. The key enzyme in the microbial production of PDC is 4-carboxy-2-hydroxymuconate-6-semialdehyde (CHMS) dehydrogenase, which acts on the substrate CHMS. We present the crystal structure of CHMS dehydrogenase (PmdC from Comamonas testosteroni) bound to the cofactor NADP, shedding light on its three-dimensional architecture, and revealing residues responsible for binding NADP. Using a combination of structural homology, molecular docking, and quantum chemistry calculations, we have predicted the binding site of CHMS. Key histidine residues in a conserved sequence are identified as crucial for binding the hydroxyl group of CHMS and facilitating dehydrogenation with NADP. Mutating these histidine residues results in a loss of enzyme activity, leading to a proposed model for the enzyme's mechanism. These findings are expected to help guide efforts in protein and metabolic engineering to enhance PDC yields in biological routes to polymer feedstock synthesis.

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

Lowering entry barriers to developing custom simulators of distributed applications and platforms with SimGrid

Researchers in parallel and distributed computing (PDC) often resort to simulation because experiments conducted using a simulator can be for arbitrary experimental scenarios, are less resource-, labor-, and time-consuming than their real-world counterparts, and are perfectly repeatable and observable. Many frameworks have been developed to ease the development of PDC simulators, and these frameworks provide different levels of accuracy, scalability, versatility, extensibility, and usability. Further, the SimGrid framework has been used by many PDC researchers to produce a wide range of simulators for over two decades. Its popularity is due to a large emphasis placed on accuracy, scalability, and versatility, and is in spite of shortcomings in terms of extensibility and usability. Although SimGrid provides sensible simulation models for the common case, it was difficult for users to extend these models to meet domain-specific needs. Furthermore, SimGrid only provided relatively low-level simulation abstractions, making the implementation of a simulator of a complex system a labor-intensive undertaking. In this work we describe developments in the last decade that have contributed to vastly improving extensibility and usability, thus lowering or removing entry barriers for users to develop custom SimGrid simulators.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2025

Metabolic Modification of Sphingobium lignivorans SYK-6 for Lignin Valorization Through the Discovery of an Unusual Transcriptional Repressor of Lignin-Derived Dimer Catabolism

Sphingobium lignivorans SYK-6 catabolizes guaiacylglycerol-..beta..-guaiacyl ether (GGE, a ..beta..-O-4-type dimer) and 1,2-diguaiacylpropane-1,3-diol (DGPD, a ..beta..-1-type dimer) derived from lignin. Recently, SLG_35860 containing TetR- and MarR-type transcriptional regulator motifs was suggested to be involved in the regulation of GGE and DGPD catabolism. Here we investigated the role of SLG_35860 in the transcriptional regulation of GGE and DGPD catabolism genes. SLG_35860 designated ligS repressed 11 genes involved in GGE and DGPD catabolism. LigS binds directly to specific sequences in the promoter region of each gene. The MarR domain was shown to be involved in these bindings; however, GGE, DGPD, and their metabolites did not function as effectors of LigS. We discovered unidentified compound(s) in the black liquor of oxygen-soda anthraquinone pulping of Japanese cedar that SYK-6 cannot metabolize and that acted as effector(s). Therefore, LigS constantly represses the transcription of the GGE and DGPD catabolism genes to low levels. Based on these findings, we examined the productivity of a polymer building block, 2-pyrone-4,6-dicarboxylic acid (PDC), from GGE, DGPD, and a GGE metabolite using an engineered ligS mutant. The rates of PDC production from each compound by this strain were 1.5-6.0 times higher than those of a PDC-producing strain carrying ligS.

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

Engineering 2‐Pyrone‐4,6‐Dicarboxylic Acid Production Reveals Metabolic Plasticity of Poplar

Woody biomass is a promising source of fermentable sugars for biofuels and bio-based chemicals, but its industrial use is limited by the costly biorefinery process. A viable strategy to reduce costs involves enhancing both biomass processability and the generation of high-value co-products. Here, we report the implementation of a synthetic metabolic pathway in Populus tremula × P. alba to produce 2-pyrone-4,6-dicarboxylic acid (PDC), a key building block for biodegradable plastics and high-performance materials. This artificial pathway—comprising microbial genes AroG, QsuB, PmdA, PmdB, and PmdC—enabled de novo PDC production in the stems of transgenic poplar. Pathway expression also induced substantial metabolic reprogramming and altered cell wall composition. These include the hyperaccumulation of simple phenolics like protocatechuic acid (PCA) and vanillic acid (VA), alongside reduced levels of p-hydroxybenzoic acid. A large portion of VA was ester-linked to cell wall lignin, while PCA was incorporated into the lignin backbone, forming novel benzodioxane units; concurrently, lignin in transgenic plants exhibited a drastic reduction in guaiacyl- and syringyl-units, with a notable increase in p-hydroxyphenyl-units. Hemicellulose content, particularly xylan, was also significantly increased. Moreover, expression of the PDC-pathway led to the formation of novel VA-derived suberin aromatics, enhancing suberization in bark and roots and improving salt stress tolerance. These changes led to improved saccharification efficiency, with up to 25% more glucose and 2.5 times xylose released from woody biomass. These results demonstrate the metabolic flexibility of poplar and highlight its potential for engineering cost-effective, stress-resilient bioenergy crops with enhanced biorefinery traits.

2-pyrone-4↗
DOE OSTI2021

Redundancy in Aromatic O -Demethylation and Ring-Opening Reactions in Novosphingobium aromaticivorans and Their Impact in the Metabolism of Plant-Derived Phenolics

ABSTRACT Lignin is a plant heteropolymer composed of phenolic subunits. Because of its heterogeneity and recalcitrance, the development of efficient methods for its valorization still remains an open challenge. One approach to utilize lignin is its chemical deconstruction into mixtures of monomeric phenolic compounds, followed by biological funneling into a single product. Novosphingobium aromaticivorans DSM 12444 has been previously engineered to produce 2-pyrone-4,6-dicarboxylic acid (PDC) from depolymerized lignin by simultaneously metabolizing multiple aromatics through convergent routes involving the intermediates 3-methoxygallic acid (3-MGA) and protocatechuic acid (PCA). We investigated enzymes predicted to be responsible for O -demethylation and oxidative aromatic ring opening, two critical reactions involved in the metabolism of phenolic compounds by N. aromaticivorans . The results showed the involvement of DesA in O -demethylation of syringic and vanillic acids, LigM in O- demethylation of vanillic acid and 3-MGA, and a new O- demethylase, DmtS, in the conversion of 3-MGA into gallic acid (GA). In addition, we found that LigAB was the main aromatic ring-opening dioxygenase involved in 3-MGA, PCA, and GA metabolism and that a previously uncharacterized dioxygenase, LigAB2, had high activity with GA. Our results indicate a metabolic route not previously identified in N. aromaticivorans that involves O -demethylation of 3-MGA to GA. We predict that this pathway channels ∼15% of the carbon flow from syringic acid, with the rest following ring opening of 3-MGA. The new knowledge obtained in this study allowed for the creation of an improved engineered strain for the funneling of aromatic compounds that exhibits stoichiometric conversion of syringic acid into PDC. IMPORTANCE For lignocellulosic biorefineries to effectively contribute to reduction of fossil fuel use, they need to become efficient at producing chemicals from all major components of plant biomass. Making products from lignin will require engineering microorganisms to funnel multiple phenolic compounds to the chemicals of interest, and N. aromaticivorans is a promising chassis for this technology. The ability of N. aromaticivorans to efficiently and simultaneously degrade many phenolic compounds may be linked to having functionally redundant aromatic degradation pathways and enzymes with broad substrate specificity. A detailed knowledge of aromatic degradation pathways is thus essential to identify genetic engineering targets to maximize product yields. Furthermore, knowledge of enzyme substrate specificity is critical to redirect flow of carbon to desired pathways. This study described an uncharacterized pathway in N. aromaticivorans and the enzymes that participate in this pathway, allowing the engineering of an improved strain for production of PDC from lignin.

Biotechnology & Applied Microbiology↗
DOE OSTI2023

Low Weight, High Strength Coal-Based Building Materials for Infrastructure Products (Rev.A)

Semplastics has developed, tested, and proven the viability of a new class of composite infrastructure components that use coal as the primary component. Phase I resulted in the production of brick and block components, called X-BRIX and X-BLOX, with dimensions comparable to commercially available bricks and concrete blocks, but with superior mechanical strength, lower weight, greater hardness, improved toughness, greater abrasion resistance, and greater chemical resistance than concrete. Multiple samples of full-size (16” × 8” × 8”) X-BLOX and full-size (8” × 4” × 2.5”) X-BRIX were made to demonstrate the technology, and to support the development of mortar or joining techniques. Phase I moved the coal-based composite materials technology from a current Technology Readiness Level (TRL) of 3 to TRL 5. Semplastics’ coal-based composite materials exhibit a number of high-performance characteristics, including high strength (five times the flexure strength of the best commercial brick, and more than twice the compressive strength of construction-grade concrete block), lower density (by 37 to 41%), improved mechanical durability and abrasion resistance, and resistance to chemicals, acids, salts, and chemical wastewater. These properties offer significant improvements over conventional bricks, concrete blocks, and pavers. The coal particles are completely encapsulated and bonded using a specially formulated polymer-derived ceramic (PDC) that is cured to form an “aggregate” of coal and PDC resin. This aggregate can be further processed and lightly pressed (at 10 to 50 psi) to produce a brick. After pyrolyzing (similar to the processing used to make standard clay bricks), the finished coal-based brick is significantly harder and more abrasion-resistant than regular bricks. We have produced prototype X-BRIX and X-BLOX that contain at least 55% coal by weight (71% carbon by weight, due to the controlled carbon content of the PDC) and showed their superior mechanical properties through in-house and contracted testing.

01 COAL, LIGNITE, AND PEAT↗
DOE OSTI2020

The TESS–Keck Survey. I. A Warm Sub-Saturn-mass Planet and a Caution about Stray Light in TESS Cameras

We report the detection of a Saturn-size exoplanet orbiting HD 332231 (TOI 1456) in light curves from the Transiting Exoplanet Survey Satellite (TESS). HD 332231—an F8 dwarf star with a V-band magnitude of 8.56—was observed by TESS in Sectors 14 and 15. We detect a single-transit event in the Sector 15 presearch data conditioning (PDC) light curve. We obtain spectroscopic follow-up observations of HD 332231 with the Automated Planet Finder, Keck I, and SONG telescopes. The orbital period we infer from radial velocity (RV) observations leads to the discovery of another transit in Sector 14 that was masked by PDC due to scattered light contamination. A joint analysis of the transit and RV data confirms the planetary nature of HD 332231 b, a Saturn-size (0.867{sub −0.025}{sup +0.027} R{sub J}), sub-Saturn-mass (0.244±0.021 M{sub J}) exoplanet on a 18.71 day circular orbit. The low surface gravity of HD 332231 b and the relatively low stellar flux it receives make it a compelling target for transmission spectroscopy. Also, the stellar obliquity is likely measurable via the Rossiter–McLaughlin effect, an exciting prospect given the 0.14 au orbital separation of HD 332231 b. The spectroscopic observations do not provide substantial evidence for any additional planets in the HD 332231 system, but continued RV monitoring is needed to further characterize this system. We also predict that the frequency and duration of masked data in the PDC light curves for TESS Sectors 14–16 could hide transits of some exoplanets with orbital periods between 10.5 and 17.5 days.

79 ASTRONOMY AND ASTROPHYSICS↗