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At least 325 records · Page 18

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DOE OSTI2025

Interactions between macro‐ and micro‐climate: Effects on phenolic compound production in Nardus stricta at high elevations

Abstract Phenolic compounds are key to plant defence, offering protection as antioxidants, UV shields, and antimicrobials. Their production is largely shaped by environmental conditions. It is believed that plants at lower elevations increase phenolic content to counter herbivory, while those at higher elevations rely on phenolics to manage abiotic stresses, such as climate variability. Microhabitat warming also affects phenolic levels, but responses differ, depending on broader climatic contexts: plants in warmer, lower‐elevation environments show limited adaptability, whereas high‐elevation plants demonstrate greater plasticity. Despite the importance of these environmental interactions, many small‐scale abiotic studies lack sufficient spatial replication across broader gradients like elevation or latitude, while large‐scale studies frequently overlook microscale factors. This study investigated the effects of macroclimate factors and microhabitat warming on phenolic production in Nardus stricta across five semi‐natural grassland sites (1546–1875 m a.s.l.) in Portugal's Serra da Estrela. Warming was simulated using open‐top chambers over two growing seasons, after which leaf samples were analysed for phenolic compounds, and soil nutrients were measured. The N. stricta plants at the highest elevation site contained significantly higher leaf flavonoid concentrations. Microhabitat warming led to a significant decrease in flavonoid concentrations, but only at the highest elevation site. These effects occurred independently of soil nutrient levels, suggesting direct thermal effects or stress responses might be involved. Our findings highlight the complex interactions between macro‐ and microenvironmental factors in shaping plant chemistry, underscoring critical considerations for plant resilience in the face of climate change. This understanding is essential for developing strategies to support plant and ecosystem adaptation to changing climates.

Moreira, X. [Misión Biológica de Galicia (MBG‐CSIC↗

DOE OSTI2020

Bacteria Contribute to Plant Secondary Compound Degradation in a Generalist Herbivore System

Leaf-cutter ants are dominant neotropical herbivores capable of deriving energy from a wide range of plant substrates. The success of leaf-cutter ants is largely due to their external gut, composed of key microbial symbionts, specifically, the fungal mutualist L. gongylophorus and a consistent bacterial community. Both symbionts are known to have critical roles in extracting energy from plant material, yet comparatively little is known about their roles in the detoxification of plant secondary compounds. In this study, we assessed if the bacterial communities associated with leaf-cutter ant fungus gardens can degrade harmful plant chemicals. We identify plant secondary compound detoxification in leaf-cutter ant gardens as a process that depends on the degradative potential of both the bacterial community and L. gongylophorus . Our findings suggest that the fungus garden and its associated microbial community influence the generalist foraging abilities of the ants, underscoring the importance of microbial symbionts in plant substrate suitability for herbivores.

59 BASIC BIOLOGICAL SCIENCES↗

DOE OSTI2025

Floodplain nitrifiers harbor the genetic potential for utilizing a wide range of organic nitrogen compounds

Organic compounds such as urea and cyanate can serve as nitrogen (N) sources for nitrifying microorganisms, including ammonia-oxidizing archaea (AOA) and bacteria (AOB), complete ammonia-oxidizing (comammox) bacteria, and nitrite-oxidizing bacteria (NOB). Here we investigated metagenome-assembled genomes (MAGs) for all four nitrifier guilds generated from hydrologically variable floodplain sediments of the Wind River Basin (WRB; Riverton, WY, USA) for their genetic potential to utilize organic N compounds. A vast majority of WRB nitrifier MAGs harbored urease (ure) and at least one urea transporter ( utp, urt, dur3 ). AOA were the most abundant and phylogenetically diverse nitrifiers in WRB floodplain sediments. Several AOA MAGs encoded cyanase ( cynS ), nitrilase ( nit1 ), omega-amidase ( nit2 ), nitrile hydratase ( nthA ), and genes related to purine degradation, including biuret hydrolase ( biuH ), oxamic transcarbamylase ( allFGH ), and catabolic carbamate kinase ( allK ). AOA often encoded an uncharacterized amidohydrolase collocated with biuH , rather than allophanate hydrolase ( atzF ). A small number of AOA encoded atzF , functioning in an unknown pathway. AOB and comammox were of relatively low abundance and taxonomic diversity and were present only at certain depths in WRB; however, they encoded triuret/biuret degradation genes ( trtA, biuH , and atzH ), and in comammox, these genes were also collocated with allFGHK . The genetic potential of ammonia oxidizers in the WRB floodplain suggests that organic N may support nitrification in this system. The proposed pathways for utilizing purine degradation products other than urea potentially expand the known metabolic capabilities of AOA, AOB, and comammox bacteria and reveal the possibility for cryptic N cycling between microbial community members.

floodplain↗

DOE OSTI2020

Experimental investigation of the crush performance of prepreg platelet molding compound tubes

This work presents an experimental study characterizing the crush performance of hollow cylindrical tubes made with prepreg platelet molding compound (PPMC). PPMC is a composite material system that uses platelets from chopped and slit unidirectional prepreg as the basis for a molding compound. This material system has a higher fiber volume fraction and better mechanical properties than traditional short fiber systems and can be molded into complex geometries unlike continuous fiber systems. As such, this material system shows promise for use with complex structural members in vehicles. The failure morphology and specific energy absorption of the material are evaluated with different thickness-to-diameter geometries and test speeds. In addition, this work investigates how PPMC components compare to traditional continuous fiber components and finds that PPMC performs as well as continuous fiber layups with similar effective laminate stiffnesses.

Materials Science↗

DOE OSTI2025

The anaerobic fungus Neocallimastix californiae shifts metabolism and produces melanin in response to lignin-derived aromatic compounds

Biological deconstruction of lignocellulose for sustainable chemical production offers an opportunity to harness evolutionarily specialized enzymes and organisms for industrial bioprocessing. While hydrolysis of cellulose and hemicellulose by CAZymes yields fermentable sugars, ligninolysis releases a heterogeneous mix of aromatic compounds that likely play a crucial role in shaping microbial communities and microbial metabolism. Here, we interrogated the metabolomic and transcriptomic response of a lignocellulolytic anaerobic fungus, Neocallimastix californiae, to a heterogeneous mixture of aromatic compounds derived from lignin. Through exposing the fungus to both a concentration it might experience in its native environment and an elevated concentration of alkaline lignin, we observe that N. californiae transforms vanillin and that supplying alkaline lignin at 0.125 g/L, alongside cellulose, enhances the growth and polysaccharide-degrading activity of N. californiae. Altogether, our results further suggest that vanillin consumption, increased polymer-degrading activity, increased metabolic activity, and transcriptomic remodeling of amino acid synthesis genes all coincide with increased melanin production by fungal cells. These observations challenge previous notions that aromatics from lignocellulose only inhibit the growth and polymer deconstruction capabilities of the biomass-degrading anaerobic fungi (Neocallimastigomycetes). This study demonstrates that anaerobic fungi have a complex relationship with aromatic chemicals derived from lignin and hemicellulose and shift their metabolism in response to the addition of lignocellulose-derived aromatics to their growth medium. Further, as no known pathways for the biochemical transformation of aromatics were detected in these organisms despite observed transcriptome remodeling in the presence of aromatics, we suggest they might encode novel biochemical routes for scavenging amino acid building blocks from aromatic monomers derived from hemicellulose side chains and lignin.

Anaerobic fungi↗

DOE OSTI2021

Mineral-Ground Micro-Fibrillated Cellulose Reinforcement for Polymer Compounds

Additive Manufacturing (AM) is quickly becoming a mainstream, energy efficient manufacturing technique for complex and custom components. ORNL has taken polymer AM into the next level with Big Area Additive Manufacturing (BAAM). However, we need to develop the strength of AM materials (specifically polymers) to satisfy the mechanical requirements of structural parts. Also, it is crucial that the developed process can easily be scaled up to have a significant impact in the manufacturing industry of US. Furthermore, renewable, bio-derived AM materials are desirable from a sustainability perspective. In the first phase of this project the mechanical properties of polymer AM components were significantly improved developing a micro fibrillated cellulose (MFC)-reinforced composite material system that is derived from biomass and compatible with BAAM. Unfortunately, the improvements were observed only with freeze-dried MFCs, and freeze-drying is a very slow process and is not industrially scalable. Furthermore, MFCs were not available in large quantities at low cost. However, FiberLean has reached 12,000 tons/year capacity (60,000 tons/year including the minerals). FiberLean offers MFCs at a scale and order of magnitude lower price than current market participants. With their recently developed novel (patent pending) drying process FiberLean can achieve over 50% solid content commercially. In the 2nd phase of the project, the original objective was to investigate this new novel drying process along with compounding with different formulations to optimize and adapt to large scale additive manufacturing. However, the compounded materials prepared via this approach were very brittle and demonstrated poor mechanical performance. Therefore, the project was focused more on a scalable chemical surface modification of MFCs to enable their drying via conventional oven process with minimal agglomeration and better dispersion in PLA polymer matrix. Fiberlean and ORNL have worked together in this project to develop mineral-ground microfibrillated cellulose (MFC) - reinforced additive manufacturing feedstock materials with significantly improved mechanical properties. Properly surface modified and dried Fiberlean cellulose microfibrils led to tensile strength increases up to ~40% and elastic modulus increases up to 70% with the addition of 30% MFC into PLA matrix. The work has led to a high impact journal article and a provisional patent. Opportunities for a follow up work to demonstrate the technology in large scale and application of it to AM applications are currently being searched.

36 MATERIALS SCIENCE↗

DOE OSTI2024

Emerging Functionality in Transition-Metal Compounds Driven by Spatial Confinement and Broken Symmetry

This research project investigates the emerging functionality in transition-metal-compounds (TMCs) driven by spatial confinement and broken symmetry. It combines advanced growth capabilities with cutting-edge characterization and first principles theory to probe and control the properties of TMC interfaces, including the utilization and development of state-of-the-art atomically resolved electron microscopy and spectroscopy to determine the structure, composition, and bonding at TMC interfaces. The proposed research will focus on four challenging areas: 1) manipulate interfaces to design new material phases such as magnetic metals with unique polar structure (net dipole) to achieve multiple functionality; 2) explore electronic mismatch or screening at interfaces of insulating/poor metal TMCs to produce novel electronic and magnetic properties; 3) elucidate and exploit the role of defects, both point and extended, on the functionality of interfaces; 4) develop advanced electron microscopy/spectroscopy techniques to explore temperature dependent phase transitions and couple these structural tools with new nonlinear optical probes of the electronic structure. The research team aims to close the materials-by-design loop of make, measure, model, and modify. The program promises to enhance our ability to engineer the desired physical properties at interfaces, superlattices (periodic arrays of films of different compounds), and heterostructures of TMCs.

36 MATERIALS SCIENCE↗

DOE OSTI2022

Distribution of LDR Organic Compounds in Hanford Tanks Waste and The Implications to LAW Treatment by Cementitious Solidification/Stabilization

Data from the Hanford Tank Waste Information System (TWINS) for organic compounds potentially regulated under the Resource Conservation and Recovery Act (RCRA) Land Disposal Restrictions (LDR) was assessed to determine the extent to which these compounds are distributed in tank waste.

12 MANAGEMENT OF RADIOACTIVE AND NON-RADIOACTIVE W↗

DOE OSTI2025

Microwave-Assisted Reforming of Tar Model Compound Using the Ni/La-CeO2 Catalyst

Gasification of solid feedstocks like coal, biomass and waste plastic produces syngas as a desired product. However, this process also produces an unwanted byproduct known as tar, which is a sticky compound consisting of a mixture of complex aromatic and polyaromatic hydrocarbons. The tar formed during the gasification process lowers the syngas yields and reduces the gasification efficiency by damaging the reactor. Therefore, it is essential to reduce the amount of tar formed during the gasification process. Catalytic reforming of tars is one way to mitigate tars. The goal of this research is to explore the possibility of microwave-assisted catalytic tar conversion to syngas. However, due to the complexity of the tar, toluene has been used as a model tar compound as it is stable and easy to handle. Ni-La/CeO2 was used as a catalyst for this study, which was synthesized by wet impregnation method. Fresh and spent catalysts were analyzed using various techniques to understand the reaction mechanism. The reaction was performed both under microwave (MW) and conventional (CV) reactor for comparison.

catalysis↗

DOE OSTI2020

ATOMIC Simulations and Experimental Data for Basalt-like Compounds

This data consists of simulations and experimental measurements of laser-induced breakdown spectroscopy (LIBS). The simulations are produced by ATOMIC, a general purpose plasma modeling and kinetics code that has been designed to compute emission (or absorption) spectra from plasmas [2]. The makeup of the plasma was considered to be divided into some proportion water, some proportion Martian atmosphere (CO2), and some proportion target (from the rock or object impacted by the laser), where these proportions add to 1. Based on expert knowledge, the proportion of water was kept in the range [0.0,0.5] and the proportion of atmosphere was kept in the range [0.02, 0.9]. Our overall suite of simulations contains six sets of simulations that differ in which elements were considered to make up the target. Within each set, we used uniformly drawn temperatures and log mass densities within pre-specified ranges. The temperature range was [0.5,1.5] eV and the log (base 10) mass density range was [-7,-4]. The proportion of water, atmosphere, and target were drawn from a symmetric Dirichlet distribution, but draws in which the propor- tion of water or atmosphere exceeded the pre-specified limits were rejected from the design. Up to eleven constituent elements (Si, Al, Fe, Mg, Ca, O, Ti, Mn, Na, K, P) were considered for the target, as they are the most common elements found in basalt compounds and were used in [1]. For each run, the proportions of the constituent elements making up the target were drawn from a symmetric Dirichlet distribution. We ran 1,350 simulations that included nonzero proportions of all eleven elements. We also ran simulations which excluded some of these elements. In particular, we ran 1,000 simulations that only included nonzero proportions for the six most common elements (Si, Al, Fe, Mg, Ca, O). We also ran five sets, each with 500 simulations, that only included nonzero proportions for five of the six most common elements (but where all sets included O). Thus, we generated a total of 4,850 spectra representing basalt-like compounds in which the target was comprised of oxygen and between four and ten other elements. The ATOMIC code produced spectra over a range of 240nm - 880nm that roughly mimics the range collected by the ChemCam instrument on the Mars rover Curiosity. Each spectra had 32,000 wavelengths split across three spectrometer ranges (to mimic ChemCam). The experimental data, described in [1], measures a prepared basalt sample. All files are kept in directories whose names indicate the set of elements considered for the target with file names numbered to indicate the line in the design files used to produce the simulation. The designs are provided as text files with names indicating their purpose. The experimental data is provided as a CSV file which contains a header with measurement information, followed by a collection of 50 shots across a collection of wavelengths, along with the computed median and mean across shots.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗

DOE OSTI2026

Tabulated data for Lignin-Derived Phenolic Compounds and Water Are Effective Cosolvents for Reductive Catalytic Fractionation

Reductive catalytic fractionation (RCF) is an effective lignin-first biorefining method to extract lignin as a stabilized oil from lignocellulosic biomass. To realize RCF at scale, process modeling has shown that minimizing the use of exogenous organic solvents is critical. To this end, here we investigate the ability of lignin-derived monomers to act as either solvents or cosolvents for RCF. We begin by examining the influence of lignin-derived aromatic compounds (4-propylguaiacol, 4-propylphenol, and propylbenzene) on RCF monomer yields and subsequently extend our analysis to mixtures of 4-propylguaiacol and either methanol or water. We demonstrate that 4-propylguaiacol is an effective solvent for lignin extraction and depolymerization during RCF, especially when used in combination with water as a cosolvent. Cosolvent mixtures of 4-propylguaiacol and water enable up to 81% lignin extraction, monomer yields up to 25 wt %, and postreaction phase separation. However, unlike methanol, water as a cosolvent fails to inhibit aromatic ring hydrogenation when conducted over Ru/C as a catalyst, potentially leading to excess hydrogen consumption in a process utilizing this approach. Nonetheless, these results suggest a promising strategy for eliminating external organic solvents from RCF by utilizing mixtures of lignin-derived compounds and water as alternative extraction solvents. This is the tabulated data for the paper

biorefining↗

DOE OSTI2026

Lignin-Derived Phenolic Compounds and Water Are Effective Cosolvents for Reductive Catalytic Fractionation

biorefining↗

DOE OSTI2022

Aerobic Methoxydotrophy: Growth on Methoxylated Aromatic Compounds by Methylobacteriaceae

Pink-pigmented facultative methylotrophs have long been studied for their ability to grow on reduced single-carbon (C 1 ) compounds. The C 1 groups that support methylotrophic growth may come from a variety of sources. Here, we describe a group of Methylobacterium strains that can engage in methoxydotrophy: they can metabolize the methoxy groups from several aromatic compounds that are commonly the product of lignin depolymerization. Furthermore, these organisms can utilize the full aromatic ring as a growth substrate, a phenotype that has rarely been described in Methylobacterium . We demonstrated growth on p -hydroxybenzoate, protocatechuate, vanillate, and ferulate in laboratory culture conditions. We also used comparative genomics to explore the evolutionary history of this trait, finding that the capacity for aromatic catabolism is likely ancestral to two clades of Methylobacterium , but has also been acquired horizontally by closely related organisms. In addition, we surveyed the published metagenome data to find that the most abundant group of aromatic-degrading Methylobacterium in the environment is likely the group related to Methylobacterium nodulans , and they are especially common in soil and root environments. The demethoxylation of lignin-derived aromatic monomers in aerobic environments releases formaldehyde, a metabolite that is a potent cellular toxin but that is also a growth substrate for methylotrophs. We found that, whereas some known lignin-degrading organisms excrete formaldehyde as a byproduct during growth on vanillate, Methylobacterium do not. This observation is especially relevant to our understanding of the ecology and the bioengineering of lignin degradation.

59 BASIC BIOLOGICAL SCIENCES↗

DOE OSTI2022

Synthesis, Crystal and Electronic Structure of the New Ternary Compound Ca3InAs3

Crystals of a new ternary compound in the Ca-In-As family, Ca3InAs3, have been successfully synthesized via flux growth techniques. This is only the third known compound between the respective elements. As elucidated by single-crystal X-ray diffraction measurements, Ca3InAs3 crystallizes in the orthorhombic space group Pnma (No. 62, Pearson symbol oP28) with unit cell parameters a = 12.296(2) Å, b = 4.2553(7) Å, and c = 13.735(2) Å. The smallest building motifs of the structure are InAs4 tetrahedra, which are connected to one another by shared As corners, forming infinite [InAs2As2/2] chains. The latter propagate along the crystallographic b-axis. The As-In-As bond angles within the InAs4 tetrahedra deviate from the ideal 109.5° value and range from 98.12(2)° to 116.53(2)°, attesting to a small distortion from the regular tetrahedral geometry. Electronic structure calculations indicate the opening of a bandgap, consistent with the expected (Ca2+)3(In3+)(As3–)3 formula breakdown based on conventional oxidation numbers. The calculations also show that the Ca–As interactions are an intermediate between covalent and ionic, while providing evidence of strong covalent features of the In–As interactions. Weak s-p hybridization of In states was observed, supporting the experimentally found deviation of the InAs4 moiety from the ideal tetrahedral symmetry.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2024

Thermodynamics and Magnetism of SmFe 12 Compound Doped with Zr, Ce, Co and Ni: An Ab Initio Study

Alloys that are Ni-doped, such as the (Sm 1—y Zr y )(Fe 1—x Co x ) 12 and (Ce 0.5 Sm 0.5 )Fe 10 Co 2 systems, are studied because of their magnetic properties. The (Sm 1—y Zr y )(Fe 1—x Co x ) 11—z Ti z and (Ce. 1—x Sm x )Fe 9 Co 2 Ti alloys are considered contenders for vastly effective permanent magnets because of their anisotropy field and Curie temperature. Ti can act as a stabilizer for the SmFe 12 compound but substantially suppresses saturation magnetization. To maintain the saturation magnetization in the scope of 1.3–1.5 T, we propose substituting a particular quantity of Fe and Co in the (Sm 1—y Zr y )(Fe 1—x Co x ) 12 and (Ce 0.5 Sm 0.5 )Fe 10 Co 2 alloys with Ni. By performing ab initio calculations, we show that Ni incorporation results in increased thermodynamic stability and, in contrast to Ti, has a parallel spin moment aligned to the moment of the SmFe 12 compound and improves its saturation magnetization without affecting the anisotropy field or Curie temperature.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗

DOE OSTI2026

Chemical ionization mass spectrometry utilizing benzene cations for measurements of volatile organic compounds and nitric oxide

We evaluate the capability of chemical ionization mass spectrometry (CIMS) using benzene cations as reagent ions (benzene CIMS) for detecting atmospheric trace gases. We characterize the ionization pathways and product ion distributions for 27 analytes spanning diverse chemical classes. To interpret the complex ion chemistry involving two reagent ions (C 6 H$^{+}_{6}$ and (C 6 H 6 )$^{+}_{2}$) and multiple ionization pathways (charge transfer, proton transfer, adduct formation, and hydride abstraction), we introduce a thermodynamics-based framework that classifies analytes into three categories based on their ionization energy (IE), relative to those of benzene monomer (9.24 eV) and dimer (8.69 eV). Each class exhibits distinct ionization mechanisms and product ions. Analytes with IE smaller than 8.69 eV (low IE) undergo charge transfer with both reagent ions; analytes with IE between 8.69 and 9.24 eV (mid IE) undergo charge transfer with C 6 H$^{+}_{6}$ and potential adduct formation with (C 6 H 6 )$^{+}_{2}$; analytes with IE larger than 9.24 eV (high IE) could undergo adduct formation, proton transfer, or hydride abstraction. Analytes within each class also show similar sensitivity, enabling sensitivity estimation for compounds lacking calibration standards. In addition to volatile organic compounds (VOCs), benzene CIMS detects nitric oxide (NO) with a detection limit of 5 pptv for 1 min integration time, exceeding the performance of most commercial NOx analyzers. Field deployments in Chicago and St. Louis demonstrate good agreement with reference NO measurements. Isoprene measurements show good agreement with a co-located gas chromatography–photoionization detector (GC-PID) in St. Louis, but exhibit substantial positive bias in Chicago, likely due to interferences from anthropogenic VOCs in the polluted urban environment. These results highlight the potential of benzene CIMS for concurrent measurements of NO, VOCs, and their oxidation products using a single instrument, while also underscoring challenges in complex atmospheric conditions.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2023

Potential bioavailability of representative pyrogenic organic matter compounds in comparison to natural dissolved organic matter pools

Abstract. Pyrogenic organic matter (PyOM) from wildfires impacts river corridors globally and is widely regarded as resistant to biological degradation. Though recent work suggests PyOM may be more bioavailable than historically perceived, estimating bioavailability across its chemical spectrum remains elusive. To address this knowledge gap, we assessed potential bioavailability of representative PyOM compounds relative to ubiquitous dissolved organic matter (DOM) with a substrate-explicit model. The range of potential bioavailability of PyOM was greater than natural DOM; however, the predicted thermodynamics, metabolic rates, and carbon use efficiencies (CUEs) overlapped significantly between all OM pools. Compound type (e.g., natural versus PyOM) had approximately 6-fold less impact on predicted respiration rates than simulated carbon and oxygen limitations. Within PyOM, the metabolism of specific chemistries differed strongly between unlimited and oxygen-limited conditions – degradations of anhydrosugars, phenols, and polycyclic aromatic hydrocarbons (PAHs) were more favorable under oxygen limitation than other molecules. Notably, amino sugar-like, protein-like, and lignin-like PyOM had lower carbon use efficiencies relative to natural DOM of the same classes, indicating potential impacts in process-based model representations. Overall, our work illustrates how similar PyOM bioavailability may be to that of natural DOM in the river corridor, furthering our understanding of how PyOM may influence riverine biogeochemical cycling.

59 BASIC BIOLOGICAL SCIENCES↗

DOE OSTI2020

Organic semiconductor compounds and methods of use

Organic perylene diimide-based compounds are provided. Methods of producing the organic compounds is also provided as well as methods of their use including, among other things, their use as organic semiconductor materials.

36 MATERIALS SCIENCE↗