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At least 109 records · Page 6
All sourcesNASA NTRSDOE OSTI
DOE OSTI2025

A genome-scale metabolic model for the denitrifying bacterium Thauera sp. MZ1T accurately predicts degradation of pollutants and production of polymers

The denitrifying bacterium Thauera sp . MZ1T, a common member of microbial communities in wastewater treatment facilities, can produce different compounds from a range of carbon (C) and nitrogen (N) sources under aerobic and anaerobic conditions. In these different conditions, Thauera modifies its metabolism to produce different compounds that influence the microbial community. In particular, Thauera sp . MZ1T produces different exopolysaccharides with floc-forming properties, impacting the physical disposition of wastewater consortia and the efficiency of nutrient assimilation by the microbial community. Under N-limiting conditions, Thauera sp . MZ1T decreases its growth rate and accelerates the accumulation of polyhydroxyalkanoate-related (PHA) compounds including polyhydroxybutyrate (PHB), which plays a fundamental role as C and energy storage in this β-proteobacterium. However, the metabolic mechanisms employed by Thauera sp . MZ1T to assimilate and catabolize many of the different C and N sources under aerobic and anaerobic conditions remain unknown. Systems biology approaches such as genome-scale metabolic modeling have been successfully used to unveil complex metabolic mechanisms for various microorganisms. Here, we developed a comprehensive metabolic model (M-model) for Thauera sp . MZ1T ( i Thauera861), consisting of 1,744 metabolites, 2,384 reactions, and 861 genes. We validated the model experimentally using over 70 different C and N sources under both aerobic and anaerobic conditions. i Thauera861 achieved a prediction accuracy of 95% for growth on various C and N sources and close to 85% for assimilation of aromatic compounds under denitrifying conditions. The M-model was subsequently deployed to determine the effects of substrates, oxygen presence, and the C:N ratio on the production of PHB and exopolysaccharides (EPS), showing the highest polymer yields are achieved with nucleotides and amino acids under aerobic conditions. This comprehensive M-model will help reveal the metabolic processes by which this ubiquitous species influences communities in wastewater treatment systems and natural environments.

Tec-Campos, Diego (ORCID:0000000188194150)↗
DOE OSTI2022

Assessment of Spoilage Microbiota of Rainbow Trout (Oncorhynchus mykiss) during Storage by 16S rDNA Sequencing

Due to the high contents of protein and fat in rainbow trout, it is highly susceptible to spoilage, which limits the storage and transportation processes. Exploring the spoilage microbial community during rainbow trout storage is essential to develop an effective preservation method. Here, the changes in the total bacterial colony and total volatile base nitrogen (TVB-N) during the storage of rainbow trout were investigated. Storage at 0 °C can effectively slow down the spoilage process with bacterial counts and TVB-N contents decreased from 8.7 log CFU/g and 18.7 mg/100 g obtained at 4 °C to 5.6 log CFU/g and 14.5 mg/100 g, respectively. 16S rDNA high-throughput sequencing results showed that the diversity of microbial genera decreased during storage. Acinetobacter, Pseudomonas, and Shewanells gradually became the dominant spoilage genera with contents of 59.9%, 18.6%, and 1.7%, respectively, in the late stage of storage. The spoilage abilities of bacteria belonging to the Pseudomonas and Shewanells genera were analyzed. Shewanella sp. S5-52 showed the highest level of TVB-N content (100.6 mg/100 g) in sterile fish juice, indicating that it had a strong spoilage ability. This study confirmed the dominant spoilage bacterial genera and evaluated the spoilage abilities of isolated strains during the storage of rainbow trout, which laid the foundation for further investigation of the spoilage mechanism of rainbow trout and other aquatic products.

Du, Guangqing↗
DOE OSTI2023

Water Contamination Impacts on Biodiesel Antioxidants and Storage Stability

Biodiesel (fatty acid methyl esters) can oxidize in storage to form acids and gums that negatively impact engine performance and durability. Antioxidant additives are used to increase biodiesel storage stability, and previous studies that evaluated the effectiveness of antioxidants demonstrated that more polar antioxidants tend to be the most effective (provide the largest improvement in stability per unit of antioxidant added). However, polar antioxidants have significant water solubility, and diesel fuel storage tanks are commonly contaminated with water (forming a layer of water under the fuel). This study investigates whether nonpolar antioxidants, which are less effective in dry environments, might be more effective under wet conditions simulating real-world storage. Biodiesel blends treated with polar and nonpolar antioxidants were subjected to accelerated aging using the ASTM D4625 protocol (storage at 43 °C, open to air, for up to 24 weeks) both with and without added water. Fuels treated with polar/higher-effectiveness compounds and stored in contact with water (simulating water in a storage tank) or high humidity showed accelerated loss of stability compared to dry storage. The same fuel treated with a nonpolar antioxidant and stored in the same conditions did not exhibit accelerated stability loss and thus had higher storage stability over the long term despite treatment with an initially less effective additive. Analysis of the fuels during aging showed that this loss of stability was not due to oxidation but rather extraction of the polar antioxidant into the water layer. Antioxidant additives that are incompatible with wet or humid storage conditions were found to cause faster-than-anticipated loss of stability, which was preventable with use of nonpolar additives.

09 BIOMASS FUELS↗
DOE OSTI2022

Incorporating Microtopography in a Land Surface Model and Quantifying the Effect on the Carbon Cycle

Abstract Northern peatlands are a terrestrial carbon store, with an annual sink of 0.1 Pg C yr −1 and a total storage estimate of 547 Pg C. Northern peatlands are also major contributors of atmospheric methane. Most land surface models do not accurately represent peatland carbon emissions, partly because they do not represent the hydrologic cycle and/or microtopography adequately. Interactions between water table depth and microtopography in peatlands influence decomposition and modulate CO 2 and CH 4 fluxes. A modified version of the land surface component of the Energy Exascale Earth System Model, was recently created to represent the microtopography and hydrology of a raised dome bog in northern Minnesota, USA. In this study, three microtopographic parameters are analyzed in the modified version: hummock height, hummock‐hollow spacing, and percent hollow. Terrestrial laser scanning observations are used to set uncertainty bounds for these parameters. Our model experiment results suggest that carbon‐related quantities of interest (QOI) were typically the most sensitive to hummock height, and those QOI (especially net ecosystem exchange, NEE) were sensitive to interactions between parameters. Furthermore, NEE was most relatively influenced by microtopographic parameters in the model, varying by 35%. We found that increasing hummock height resulted in more C being stored in plant tissue and less in soil organic matter. This coincided with decreases in Sphagnum and increases in Picea and shrub net primary production. These results suggest that future studies may consider extending prognostic capabilities of carbon cycling by incorporating hummock hollow microtopography into earth system models.

58 GEOSCIENCES↗
DOE OSTI2020

Production and characterization of extracellular cellulases from a native strain of Trichoderma harzianum using wheat straw from the Mexicali valley as the carbon source. Producción y caracterización de celulasas Extracelulares a partir de cepa nativa de Trichoderma harzianum usando como fuente de Carbono paja de trigo del valle de Mexicali

The purpose of this study was to produce cellulase enzyme from a native strain Trichoderma harzianum, isolated from crop soil. Cellulase production was carried out by two different methods of fermentation, submerging and solid state fermentation. Mandels mineral medium was used as a source of nitrogen and ammonium sulfate. Dry and ground wheat straw was used in fermentation as a carbon source. Cellulase activity was determined using the 3,5-dinitrosalicylic acid (DNS) method. The results showed that wheat straw has the potential to be used as a substrate in the production of cellulases. Trichoderma harzianum showed enzymatic activity of 0.125 FPU / ml (filter paper units) and 1. 35 U / ml CMC (carboxymethyl cellulose units) by solid state fermentation (FSS) after 96 hours of fermentation. The optimum pH for the two substrates was determined by testing with citrate buffers (pH 4 to 6), phosphates (pH 6 to 7) and tris-HCL (pH 8 to 9). To determine the optimum temperature the range of 30 ° C to 80 ° C was investigated. Storage tests were performed every seven days over a period of 6 weeks. The optimum activity pH on paper and CMC was found to be 6. The optimum activity temperature is 70 ° C for PF and 80 ° C for CMC. El propósito de este estudio fue producir enzima celulasa a partir de una cepa nativa Trichoderma harzianum, aislada de suelo de cultivo. La producción de celulasa se realizó por dos métodos diferentes de fermentación, sumergida y fermentación en estado sólido. Se utilizó medio mineral Mandels y como fuentes de nitrógeno urea y sulfato de amonio. Se utilizó paja de trigo seca y molida en las fermentaciones como fuente de carbono. La actividad de la celulasa se determinó por medición de azúcares reductores al papel filtro y a la carboximetilcelulosa usando el método del ácido 3,5- dinitrosalicílico (DNS). Los resultados mostraron que la paja de trigo tiene el potencial para usarse como sustrato en la producción de celulasas. Trichoderma harzianum mostró actividad enzimática de 0.125 FPU/ml (unidades de papel filtro) y 1.35 U/ml a la CMC (unidades de carboximetilcelulosa) por fermentación en estado sólido (FSS) después de 96 horas de fermentación. El pH óptimo para los dos sustratos se determinó realizando pruebas con buffers de citratos (pH 4 a 6), de fosfatos (pH 6 a 7) y tris- HCL (pH 8 a 9). Para la determinación de la temperatura óptima se manejó el rango de 30°C a 80°C. Las pruebas de almacenamiento se realizaron cada siete días en un periodo de 6 semanas. Se encontró que el pH óptimo de actividad en papel y CMC es de 6. La temperatura óptima de actividad es de 70°C para PF y de 80°C para CMC.

09 BIOMASS FUELS↗
DOE OSTI2022

Thermally Insulating, Thermal Shock Resistant Calcium Aluminate Phosphate Cement Composites for Reservoir Thermal Energy Storage

This paper presents the use of hydrophobic silica aerogel (HSA) and hydrophilic fly ash cenosphere (FCS) aggregates for improvements in the thermal insulating and mechanical properties of 100- and 250 °C-autoclaved calcium aluminate phosphate (CaP) cement composites reinforced with micro-glass (MGF) and micro-carbon (MCF) fibers for deployment in medium- (100 °C) and high-temperature (250 °C) reservoir thermal energy storage systems. The following six factors were assessed: (1) Hydrothermal stability of HSA; (2) Pozzolanic activity of the two aggregates and MGF in an alkali cement environment; (3) CaP cement slurry heat release during hydration and chemical reactions; (4) Composite phase compositions and phase transitions; (5) Mechanical behavior; (6) Thermal shock (TS) resistance at temperature gradients of 150 and 225 °C. The results showed that hydrophobic trimethylsilyl groups in trimethylsiloxy-linked silica aerogel structure were susceptible to hydrothermal degradation at 250 °C. This degradation was followed by pozzolanic reactions (PR) of HSA, its dissolution, and the formation of a porous microstructure that caused a major loss in the compressive strength of the composites at 250 °C. The pozzolanic activities of FCS and MGF were moderate, and they offered improved interfacial bonding at cement-FCS and cement-MGF joints through a bridging effect by PR products. Despite the PR of MGF, both MGF and MCF played an essential role in minimizing the considerable losses in compressive strength, particularly in toughness, engendered by incorporating weak HSA. As a result, a FCS/HSA ratio of 90/10 in the CaP composite system was identified as the most effective hybrid insulating aggregate composition, with a persistent compressive strength of more than 7 MPa after three TS tests at a 150 °C temperature gradient. This composite displayed thermal conductivity of 0.28 and 0.35 W/mK after TS with 225 and 150 °C thermal gradients, respectively. These values, below the TC of water (TC water = 0.6 W/mK), were measured under water-saturated conditions for applications in underground reservoirs. However, considering the hydrothermal disintegration of HSA at 250 °C, these CaP composites have potential applications for use in thermally insulating, thermal shock-resistant well cement in a mid-temperature range (100 to 175 °C) reservoir thermal energy storage system.

58 GEOSCIENCES↗
DOE OSTI2023

Pouch cells with 15% silicon calendar-aged for 4 years

Small amounts of high-capacity silicon-based materials are already used in the anode of commercial Li-ion batteries, helping increase their energy density. Despite their remarkable storage capability, silicon continu-ously reacts with the electrolyte, accelerating time-dependent cell performance fade. Nevertheless, very limited information is available on the specific consequences of this reactivity for the calendar aging of Li-ion cells. Here, we analyze aging effects on 450 mAh pouch cells containing 15 wt% of Si (and 73 wt% graphite) after storage at 21 °C for four years. We show that severe losses of Si capacity occurred due to particle isolation when cells were stored at high states of charge (SOC), but not when cells were fully discharged prior to storage. Impedance rise was also significantly higher when cells were kept at high SOCs and was mostly due to phenomena taking place at the cathode; the continuous electrolyte reduction at the anode did not lead to a major increase in bulk electrode resistance. A series of post-test characterization provided additional information on the effects of time and SOC on the calendar aging of Si-containing cells. In conclusion, our study highlights the many challenges posed by Si during calendar aging and can inform future studies in the field.

25 ENERGY STORAGE↗
DOE OSTI2025

Stable isotope equilibria in the dihydrogen-water-methane-ethane-propane system. Part 2: Experimental determination of hydrogen isotopic equilibrium for ethane-H2 from 30 to 200 °C and propane-H2 from 75 to 200 °C

The stable isotopic compositions of light n-alkanes, including methane, ethane, and propane, are often used to identify the sources and thermal maturity of natural gas samples. Though stable isotopic compositions of these molecules are commonly assumed to be controlled by kinetic isotope effects, recent studies have proposed both carbon and hydrogen isotopic equilibrium may also occur in some samples. Assessing whether samples are in isotopic equilibrium requires knowledge of light alkane equilibrium fractionation factors over geologically relevant temperatures for formation and storage (up to ∼300 °C). In this study, we report experimental results of hydrogen isotopic equilibrium between ethane and H2 from 30 to 200 °C and propane and H2 from 75 to 200 °C. We compare these results with high-level theoretical calculations and provide a preferred polynomial fit to describe equilibrium fractionation factors. Comparison of these fractionation factors with a compilation of ∼500 compiled environmental gas samples supports the proposal that many (∼50%) of these natural gas samples exhibit hydrogen isotopic compositions consistent with having formed in or attained methane-ethane-propane hydrogen isotopic equilibrium over geologically relevant temperatures for formation and storage (50–300 °C).

Turner, Andrew C↗
DOE OSTI2022

Ultrarapid crystallization of low-dimensional perovskite with excellent stability for future high-throughput fabrication

We report perovskite solar cells (PSCs) as an emerging photovoltaic technique have achieved exceptional power conversion efficiency (PCE) up to 25.7% after fast development over the past decade. But currently some critical issues are still not well addressed in terms of realizing large-scale fabrication, for example, fast fabrication of high-quality perovskite film with good stability. Here, we demonstrate the use of stable and fast-crystallizing low-dimensional (LD) perovskite thin films as the light absorber with only a 10 s annealing time at 250 °C, delivering a PCE of 18.16%. The crystallization and photoelectric properties of LD perovskite are well illustrated. The reduction in the annealing time will dramatically increase the productivity of PSCs. The PSCs based on rapidly annealed LD perovskite thin films exhibit excellent stability, with only 12% loss of PCE after 1000 h storage at 85 °C and 40-70% relative humidity.

14 SOLAR ENERGY↗
DOE OSTI2023

Impact of sanitizer application on Salmonella mitigation and microbiome shift on diced tomato during washing and storage

Here, this study examined the shift in Salmonella and indigenous microbiota on diced tomato after washing with three different sanitizers and during post-wash cold storage. Roma tomatoes were inoculated with a Salmonella cocktail (initial level ~ 5.6 CFU g –1 ), diced and washed along with uninoculated diced tomato in simulated flume wash water with sanitizers, including 10 mg L –1 free chlorine (FC10), 90 mg L –1 peracetic acid (PA90), PA90 in combination with a proprietary acidified surfactant blend (PS90), and unsanitized control (CK). Salmonella, total mesophilic aerobic bacteria (MAB), and yeast and mold (YM) populations on both inoculated and uninoculated samples were measured before and after washing, and during storage at 4 °C. 16S rRNA amplicon sequencing was also performed to determine the shift in bacterial microbiome. Washing with all tested sanitizers, especially PS90 (> 4 log Salmonella reduction), reduced Salmonella and MAB populations on inoculated diced tomatoes. Additionally, application of sanitizers mitigated Salmonella cross-contamination onto uninoculated samples. PS90 treatment inhibited the proliferation of most dominant bacteria on diced tomatoes during storage, including Erwiniaceae, Curtobacterium, Pantoea, Erwinia and Enterobacterales, which may benefit product quality and safety.

16S rRNA amplicon sequencing↗
DOE OSTI2020

Electrical Energy Storage Data Submission Guidelines

Energy storage technologies are positioned to play a substantial role in power delivery systems. They are being touted as an effective new resource to maintain reliability and allow for increased penetration of renewable energy. However, due to their relative infancy, there is a lack of knowledge on how these resources truly operate over time. Data analysis can help ascertain the operational and performance characteristics of these emerging technologies. Rigorous testing and data analysis are important for all stakeholders to ensure a safe, reliable system that performs predictably on a macro level. Standardizing testing and analysis approaches to verifying the performance of energy storage devices, equipment, and systems when integrating them into the grid will improve the understanding and benefit of energy storage over time from technical and economic vantage points. Demonstrating the life-cycle value and capabilities of energy storage systems begins with the data the provider supplies for analysis. After review of energy storage data received from several providers, it has become clear that some of these data are inconsistent and incomplete, raising the question of their efficacy for robust analysis. This report reviews and proposes general guidelines such as sampling rates and data points that providers must supply for robust data analysis to take place. Consistent guidelines are the basis of the proper protocol and ensuing standards to (a) reduce the time it takes data to reach those who are providing analysis; (b) allow them to better understand the energy storage installations; and (c) enable them to provide high-quality analysis of the installations. This report is intended to serve as a starting point for what data points should be provided when monitoring. As battery technologies continue to advance and the industry expands, this report will be updated to remain current.

25 ENERGY STORAGE↗
DOE OSTI2024

Inactive Overhang in Silicon Anodes

Li-ion batteries contain excess anode area to improve manufacturability and prevent Li plating. These overhang areas in graphite electrodes are active but experience decreased Li + flux during cycling. Over time, the overhang and the anode portions directly opposite to the cathode can exchange Li + , driven by differences in local electrical potential across the electrode, which artificially inflates or decreases the measured cell capacity. Here, we show that lithiation of the overhang is less likely to happen in silicon anodes paired with layered oxide cathodes. The large voltage hysteresis of silicon creates a lower driving force for Li + exchange as lithium ions transit into the overhang, rendering this exchange highly inefficient. For crystalline Si particles, Li + storage at the overhang is prohibitive, because the low potential required for the initial lithiation can act as thermodynamic barrier for this exchange. We use micro-Raman spectroscopy to demonstrate that crystalline Si particles at the overhang are never lithiated even after cell storage at 45 °C for four months. Because the anode overhang can affect the forecasting of cell life, cells using silicon anodes may require different methodologies for life estimation compared to those used for traditional graphite-based Li-ion batteries.

25 ENERGY STORAGE↗
DOE OSTI2023

Chitosan Coating Functionalized with Flaxseed Oil and Green Tea Extract as a Bio-Based Solution for Beef Preservation

Ecological and safe packaging solutions arise as pivotal points in the development of an integrated system for sustainable meat production. The aim of this study was to assess the effect of a combined chitosan (Ch) + green tea extract (GTE) + essential oil (thyme oil, TO; flaxseed oil, FO; or oregano oil, OO) coating on the safety and quality of vacuum-packaged beef during storage at 4 °C. An optimized bio-based coating formulation was selected (2% Ch + 2% GTE + 0.1% FO) to be applied to three fresh beef cuts (shoulder, Sh; knuckle, Kn; Striploin, St) based on its pH (5.8 ± 0.1), contact angle (22.3 ± 0.4°) and rheological parameters (viscosity = 0.05 Pa.s at shear rate > 20 s−1). Shelf-life analysis showed that the Ch–GTE–FO coating delayed lipid oxidation and reduced total viable counts (TVC) and Enterobacteriaceae growth compared with uncoated beef samples over five days. In addition, Ch–GTE–FO coating decreased total color changes of beef samples (e.g., ∆E* = 9.84 and 3.94, for non-coated and coated Kn samples, respectively) for up to five days. The original textural parameters (hardness, adhesiveness and springiness) of beef cuts were maintained during storage when Ch–GTE–FO coating was applied. Based on the physicochemical and microbial characterization results, the combination of the Ch–GTE–FO coating developed was effective in preserving the quality of fresh beef cuts during refrigerated storage along with vacuum packaging.

Mendes, Cíntia G.↗
DOE OSTI2023

One thousand soils for molecular understanding of belowground carbon cycling

While significant progress has been made in understanding global carbon (C) cycling, the mechanisms regulating belowground C fluxes and storage are still uncertain. New molecular technologies have the power to elucidate these processes, yet we have no widespread standardized implementation of molecular techniques. To address this gap, we introduce the Molecular Observation Network (MONet), a decadal vision from the Environmental Molecular Sciences Laboratory (EMSL), to develop a national network for understanding the molecular composition, physical structure, and hydraulic and biological properties of soil and water. These data are essential for advancing the next generation of multiscale Earth systems models. In this paper, we discuss the 1000 Soils Pilot for MONet, including a description of standardized sampling materials and protocols and a use case to highlight the utility of molecular-level and microstructural measurements for assessing the impacts of wildfire on soil. While the 1000 Soils Pilot generated a plethora of data, we focus on assessments of soil organic matter (SOM) chemistry via Fourier-transform ion cyclotron resonance-mass spectrometry and microstructural properties via X-ray computed tomography to highlight the effects of recent fire history in forested ecosystems on belowground C cycling. We observed decreases in soil respiration, microbial biomass, and potential enzyme activity in soils with high frequency burns. Additionally, the nominal oxidation state of carbon in SOM increased with burn frequency in surface soils. This results in a quantifiable shift in the molecular signature of SOM and shows that wildfire may result in oxidation of SOM and structural changes to soil pore networks that persist into deeper soils.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2024

Nanostructured C@CuS Core–Shell Framework with High Lithium-Ion Storage Performance

In this study, we have synthesized a nanostructured core–shell framework of carbon-coated copper sulfide (C@CuS) through a one-step precipitation technique. The carbon sphere template facilitated the nucleation of CuS nanostructures. The synthesized nanocomposites have demonstrated remarkable lithium-ion storage capabilities when utilized as an anode in lithium-ion batteries. Notably, they exhibit an impressive rate capability of 314 mAh g -1 at a high current density of 5000 mA g -1 , along with excellent long-term cycle stability, maintaining 463 mAh g -1 at 1000 mA g -1 after 800 cycles. This superior performance is due to the core–shell architecture of the composite, where the carbon core enhances the conductivity of CuS nanoparticles and mitigates volume expansion, thus preventing capacity loss. Our study not only elucidates the significance of carbon in the construction of nano-heterojunctions or composite electrodes but also presents a practical approach to significantly boost the electrochemical performance of CuS and other metal sulfides.

25 ENERGY STORAGE↗
DOE OSTI2021

Combined Precursor Engineering and Grain Anchoring Leading to MA‐Free, Phase‐Pure, and Stable α‐Formamidinium Lead Iodide Perovskites for Efficient Solar Cells

Abstract α‐Formamidinium lead iodide (α‐FAPbI 3 ) is one of the most promising candidate materials for high‐efficiency and thermally stable perovskite solar cells (PSCs) owing to its outstanding optoelectrical properties and high thermal stability. However, achieving a stable form of α‐FAPbI 3 where both the composition and the phase are pure is very challenging. Herein, we report on a combined strategy of precursor engineering and grain anchoring to successfully prepare methylammonium (MA)‐free and phase‐pure stable α‐FAPbI 3 films. The incorporation of volatile FA‐based additives in the precursor solutions completely suppresses the formation of non‐perovskite δ‐FAPbI 3 during film crystallization. Grains of the desired α‐phase are anchored together and stabilized when 4‐ tert ‐butylbenzylammonium iodide is permeated into the α‐FAPbI 3 film interior via grain boundaries. This cooperative scheme leads to a significantly increased efficiency close to 21 % for FAPbI 3 perovskite solar cells. Moreover, the stabilized PSCs exhibit improved thermal stability and maintained ≈90 % of their initial efficiency after storage at 50 °C for over 1600 hours.

Ling, Xufeng↗
DOE OSTI2024

THD-C Sheet: A Novel Nonbenzenoid Carbon Allotrope with Tetra-, Hexa-, and Dodeca-Membered Rings

Here, we propose a novel two-dimensional carbon-based structure with tetra-, hexa-, and dodeca-membered rings, which we refer to by the abbreviated name, THD-C. The structure presents a mixture of sp–sp 2 hybridization and can potentially be synthesized by the topological assembly of 4-ethynyldiphenylacetylene molecules. By employing first-principles calculations, the stability and ease of synthesis of the sheet are investigated and compared with various C-allotropes. We predict its metallic behavior and excellent kinetic and dynamic stability. Due to the crystal structure of the sheet, a strong mechanical anisotropy is observed. The effects of functionalization on the electronic properties of the material are also studied, and different semiconducting systems are obtained. The potential of THD-C for energy storage in metal-based batteries, hydrogen storage, and catalysis is also investigated, and we find a superior performance in comparison to graphite and other allotropes. The quantum confinement effect is investigated by constructing nanoribbons and nanotubes of various sizes. For ribbons, we find that tailor-made electronic and magnetic properties can be obtained and explored in potential spintronic devices. Additionally, we observe that nanotubes are conducting irrespective of their chirality and can potentially be used for capture, storage, and separation of industrially relevant small gas molecules.

36 MATERIALS SCIENCE↗
DOE OSTI2022

Data collection from crystals grown in microfluidic droplets

Protein crystals grown in microfluidic droplets have been shown to be an effective and robust platform for storage, transport and serial crystallography data collection with a minimal impact on diffraction quality. Single macromolecular microcrystals grown in nanolitre-sized droplets allow the very efficient use of protein samples and can produce large quantities of high-quality samples for data collection. However, there are challenges not only in growing crystals in microfluidic droplets, but also in delivering the droplets into X-ray beams, including the physical arrangement, beamline and timing constraints and ease of use. Here, the crystallization of two human gut microbial hydrolases in microfluidic droplets is described: a sample-transport and data-collection approach that is inexpensive, is convenient, requires small amounts of protein and is forgiving. It is shown that crystals can be grown in 50–500 pl droplets when the crystallization conditions are compatible with the droplet environment. Local and remote data-collection methods are described and it is shown that crystals grown in microfluidics droplets and housed as an emulsion in an Eppendorf tube can be shipped from the US to the UK using a FedEx envelope, and data can be collected successfully. Details of how crystals were delivered to the X-ray beam by depositing an emulsion of droplets onto a silicon fixed-target serial device are provided. After three months of storage at 4°C, the crystals endured and diffracted well, showing only a slight decrease in diffracting power, demonstrating a suitable way to grow crystals, and to store and collect the droplets with crystals for data collection. This sample-delivery and data-collection strategy allows crystal droplets to be shipped and set aside until beamtime is available.

59 BASIC BIOLOGICAL SCIENCES↗