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Search indexed NASA NTRS and DOE OSTI research on propulsion, heat transfer, battery materials and energy systems. Follow report and document links to the original sources.

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At least 1,063 records · Page 59
All sourcesNASA NTRSDOE OSTI
DOE OSTI2019

The HPC Best Practices Webinar Series

Here, in this contribution, we discuss our experiences organizing the Best Practices for HPC Software Developers (HPC-BP) webinar series, an effort for the dissemination of software development methodologies, tools and experiences to improve developer productivity and software sustainability. HPC-BP is an outreach component of the IDEAS Productivity Project [4] and has been designed to support the IDEAS mission to work with scientific software development teams to enhance their productivity and the sustainability of their codes. The series, which was launched in 2016, has just presented its 22nd webinar. We summarize and distill our experiences with these webinars, including what we consider to be "best practices" in the execution of both individual webinars and a long-running series like HPC-BP. We also discuss future opportunities and challenges in continuing the series.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2022

Root image collection from a genotype by environment (GxE) root architecture study of the bioenergy species, Populus trichocarpa

Here we present a curated dataset; raw images of fresh roots collected from a genotype by environment (growth matrix) greenhouse root architecture study of the bioenergy species, Populus trichocarpa. Five separate experiments were performed to generate the dataset. Biological replicates (ramets, vegetative propagants) of Populus trichocarpa genotypes BESC 24 and BESC 375 were used for all experiments. The first two experiments were an eight-week and a six-week pot experiment where plants with grown in 4" X 14" sized pots were filled with Farfard 3B potting soil (Fafard Sungro #3B), and watered twice daily. Average greenhouse humidity and growth temperature were around 50-60% and 23°C, respectively. Ramets of P. trichocarpa genotypes BESC 24 and BESC 375 were used in various experiments. The source of this material was dormant field cuttings grown in greenhouse. The second experiment was a Microcosm root architecture experiment. This was done in a microcosm built with double-decker tissue culture Magenta box. Tissue culture plants with new root initials were transferred to microcosm with pro choice rapid dry growth matrix with 1x Hoagland’s solution pH5.7 and grown for six weeks until harvest. Temperature was held at ~22°C. The closed container trapped moisture. The source material was tissue culture stock plants established from shoot tips of greenhouse stock plants (obtained from same set of dormant field cuttings as rest of the study). For the remaining two experiments, greenwood stem cuttings from greenhouse grown plants were grown in six-week rhizotron and two-week hydroponics experiments in the greenhouse. For rhizotron experiments, plants were grown in 2-D rhizotron with black panels on both sides (31cm H x 30cm L x 1.2cm W) and watered daily. For hydroponics experiment, plants were grown in a 15ml falcon tube with distilled water and covered in foil and shaken a few times a day. Greenhouse temperature was held at ~ 23°C and humidity was between 50-60%. Stems were cut off and the root system was separated, gently washed to rid of matrix, immersed in a water tray and scanned for obtaining raw root images reported here. All scans of roots floating in a water tray were performed using an Epson Perfection V850 Pro Photo Scanner. Additional meta data is embedded in the raw image files.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2022

microTrait: A Toolset for a Trait-Based Representation of Microbial Genomes

Remote sensing approaches have revolutionized the study of macroorganisms, allowing theories of population and community ecology to be tested across increasingly larger scales without much compromise in resolution of biological complexity. In microbial ecology, our remote window into the ecology of microorganisms is through the lens of genome sequencing. For microbial organisms, recent evidence from genomes recovered from metagenomic samples corroborate a highly complex view of their metabolic diversity and other associated traits which map into high physiological complexity. Regardless, during the first decades of this omics era, microbial ecological research has primarily focused on taxa and functional genes as ecological units, favoring breadth of coverage over resolution of biological complexity manifested as physiological diversity. Recently, the rate at which provisional draft genomes are generated has increased substantially, giving new insights into ecological processes and interactions. From a genotype perspective, the wide availability of genome-centric data requires new data synthesis approaches that place organismal genomes center stage in the study of environmental roles and functional performance. Extraction of ecologically relevant traits from microbial genomes will be essential to the future of microbial ecological research. Here, we present microTrait , a computational pipeline that infers and distills ecologically relevant traits from microbial genome sequences. microTrait maps a genome sequence into a trait space, including discrete and continuous traits, as well as simple and composite. Traits are inferred from genes and pathways representing energetic, resource acquisition, and stress tolerance mechanisms, while genome-wide signatures are used to infer composite, or life history, traits of microorganisms. This approach is extensible to any microbial habitat, although we provide initial examples of this approach with reference to soil microbiomes.

Karaoz, Ulas↗
DOE OSTI2020

Preservation of Microalgae, Lignocellulosic Biomass Blends by Ensiling to Enable Consistent Year-Round Feedstock Supply for Thermochemical Conversion to Biofuels

Seasonal variation in microalgae productivity is a significant barrier to economical production of algae biofuels and chemicals. Summer production can be 3–5 times higher than in the winter resulting in uneven feedstock supplies at algae biorefineries. A portion of the summer production must be preserved for conversion in the winter in order to maintain a biorefinery running at capacity. Ensiling, a preservation process that utilizes lactic acid fermentation to limit microbial degradation, has been demonstrated to successfully stabilize algae biomass (20% solids) and algae-lignocellulosic blends (40% algae-60% lignocellulosic biomass, dry basis) for over 6 months, resulting in fuel production cost savings with fewer emissions. Preservation of algae as blends could be beneficial to biorefineries that utilize thermochemical approaches to fuel production as co-processing of algae and lignocellulosic biomass has been observed to enhance biocrude yield and improve oil quality. This study conducts a resource assessment of biomass residues in the southern United States to identify materials available during peak algae productivity and in sufficient quantity to meet the algae storage needs of an algae biofuel industry. Eight feedstocks met the quantity threshold but only three, distillers grains, haylage, and yard waste, were also available in season. Storage experiments utilizing both freshwater and marine strains of microalgae – Scenedesmus acutus, Chlorella vulgaris, Chlorella zofingiensis, Nannochloropsis gaditana, and Porphyridium purpureum – and yard waste were conducted for 30 days. Storage losses were less than 10% in all but one case, and the pH of all but one blend was reduced to less than 4.7, indicating that yard waste is a suitable feedstock for blending with algae prior to storage. To better understand whether the benefits to conversion realized by processing blends might be affected by storage, elemental analysis and bomb calorimetry of pre- and post-storage algae-yard waste blends were conducted to characterize changes occurring during storage. Storing algae biomass as blends with lignocellulosic biomass could be an effective method of mitigating seasonal variability in algae biomass production while retaining the synergistic effect of co-processing algae blends in thermochemical conversion.

09 BIOMASS FUELS↗
DOE OSTI2021

Diverse Profile of Fermentation Byproducts From Thin Stillage

The economy of biorefineries is influenced not only by biofuel production from carbohydrates but also by the production of valuable compounds from largely underutilized industrial residues. Currently, the demand for many chemicals that could be made in a biorefinery, such as succinic acid (SA), medium-chain fatty acids (MCFAs), and lactic acid (LA), is fulfilled using petroleum, palm oil, or pure carbohydrates as raw materials, respectively. Thin stillage (TS), the residual liquid material following distillation of ethanol, is an underutilized coproduct from the starch biofuel industry. This carbon-rich material has the potential for chemical upgrading by microorganisms. Here, we explored the formation of different fermentation products by microbial communities grown on TS using different bioreactor conditions. At the baseline operational condition (6-day retention time, pH 5.5, 35°C), we observed a mixture of MCFAs as the principal fermentation products. Operation of a bioreactor with a 1-day retention time induced an increase in SA production, and a temperature increase to 55°C resulted in the accumulation of lactic and propionic acids. In addition, a reactor operated with a 1-day retention time at 55°C conditions resulted in LA accumulation as the main fermentation product. The prominent members of the microbial community in each reactor were assessed by 16S rRNA gene amplicon sequencing and phylogenetic analysis. Under all operating conditions, members of the Lactobacillaceae family within Firmicutes and the Acetobacteraceae family within Proteobacteria were ubiquitous. Members of the Prevotellaceae family within Bacteroidetes and Lachnospiraceae family within the Clostridiales order of Firmicutes were mostly abundant at 35°C and not abundant in the microbial communities of the TS reactors incubated at 55°C. The ability to adjust bioreactor operating conditions to select for microbial communities with different fermentation product profiles offers new strategies to explore and compare potentially valuable fermentation products from TS and allows industries the flexibility to adapt and switch chemical production based on market prices and demands.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2022

A New Method to Overcome Carboxyamide Formation During AFEX Pretreatment of Lignocellulosic Biomass

Lignin-carbohydrate complexes (LCCs) in the plant cell wall are responsible for providing resistance against biomass-degrading enzymes produced by microorganisms. Four major types of lignin-carbohydrate bonds are reported in the literature, namely, benzyl ethers, benzyl esters, phenyl glycosides, and acetyl ester linkages. Ester’s linkages in the plant cell wall are labile to alkaline pretreatments, such as ammonia fiber expansion (AFEX), which uses liquid or gaseous ammonia to cleave those linkages in the plant cell wall and reduce biomass recalcitrance. Two competing reactions, notably hydrolysis and ammonolysis, take place during AFEX pretreatment process, producing different aliphatic and aromatic acids, as well as their amide counterparts. AFEX pretreated grasses and agricultural residues are known to increase conversion of biomass to sugars by four- to five-fold when subjected to commercial enzyme hydrolysis, yielding a sustainable feedstock for producing biofuels, biomaterials, and animal feed. Animal feed trials on dairy cows have demonstrated a 27% increase in milk production when compared to a control feedstock. However, the presence of carboxamides in feedstocks could promote neurotoxicity in animals if consumed beyond a certain concentration. Thus, there is the need to overcome regulatory hurdles associated with commercializing AFEX pretreated biomass as animal feed in the United States. This manuscript demonstrates a modified pretreatment for increasing the digestibility of industrial byproducts such as Brewer’s spent grains (BSG) and high-fiber meal (HFM) produced from BSG and dry distillers grains with soluble (DDGS), while avoiding the production of carboxamides. The three industrial byproducts were first treated with calculated amounts of alkali such as NaOH, Ca(OH) 2 , or KOH followed by AFEX pretreatment. We found that 4% alkali was able to de-esterify BSG and DDGS more efficiently than using 2% alkali at both 10 and 20% solids loading. AFEX pretreatment of de-esterified BSG, HFM, and DDGS produced twofold higher glucan conversion than respective untreated biomass. This new discovery can help overcome potential regulatory issues associated with the presence of carboxamides in ammonia-pretreated animal feeds and is expected to benefit several farmers around the world.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2024

Thermal field reconstruction and compressive sensing using proper orthogonal decomposition

Model order reduction allows critical information about sensor placement and experiment design to be distilled from raw fluid mechanics simulation data. In many cases, sensed information in conjunction with reduced order models can also be used to regenerate full field variables. In this paper, a proper orthogonal decomposition (POD) inferencing method is extended to the modeling and compressive sensing of temperature, a scalar field variable. The method is applied to a simulated, critically stable, incompressible flow over a heated cylinder (Re = 1000) with Prandtl number varying between 0.001 and 50. The model is trained on pressure and temperature data from simulations. Field reconstructions are then generated using data from selected sensors and the POD model. Finally, the reconstruction error is evaluated across all Prandtl numbers for different numbers of retained modes and sensors. The predicted trend of increasing reconstruction accuracy with decreasing Prandtl number is confirmed and a Prandtl number/sensor count error matrix is presented.

Matulis, John↗
DOE OSTI2025

End-to-end deep learning pipeline for real-time Bragg peak segmentation: from training to large-scale deployment

X-ray crystallography reconstruction, which transforms discrete X-ray diffraction patterns into three-dimensional molecular structures, relies critically on accurate Bragg peak finding for structure determination. As X-ray free electron laser (XFEL) facilities advance toward MHz data rates (1 million images per second), traditional peak finding algorithms that require manual parameter tuning or exhaustive grid searches across multiple experiments become increasingly impractical. While deep learning approaches offer promising solutions, their deployment in high-throughput environments presents significant challenges in automated dataset labeling, model scalability, edge deployment efficiency, and distributed inference capabilities. We present an end-to-end deep learning pipeline with three key components: (1) a data engine that combines traditional algorithms with our peak matching algorithm to generate high-quality training data at scale, (2) a modular architecture that scales from a few million to hundreds of million parameters, enabling us to train large expert-level models offline while deploying smaller, distilled models at the edge, and (3) a decoupled producer-consumer architecture that separates specialized data source layer from model inference, enabling flexible deployment across diverse computing environments. Using this integrated approach, our pipeline achieves accuracy comparable to traditional methods tuned by human experts while eliminating the need for experiment-specific parameter tuning. Although current throughput requires optimization for MHz facilities, our system's scalable architecture and demonstrated model compression capabilities provide a foundation for future high-throughput XFEL deployments.

Wang, Cong↗
DOE OSTI2024

An empirical DNA-based identification of morphologically similar snappers (Lutjanus campechanus, Lutjanus purpureus) using a versatile bioinformatics workflow for the discovery and analysis of informative single-nucleotide polymorphisms

The commercially important speciesLutjanus campechanus(Northern/Gulf red snapper) andLutjanus purpureus(Southern/Caribbean red snapper) are the protagonists of a decade’s long taxonomic debate over their species delimitation, due in part to partial habitat overlap, extensive morphological similarity, and the lack of resolution when applying canonically reliable DNA barcoding approaches. In this study, we leveraged publicly available RAD-Seq data forL. campechanusandL. purpureusto identify species-informative single‐nucleotide polymorphisms (SNPs) at the genome scale that were successful in distinguishing the Northern and Southern red snappers, while also detecting individuals exhibiting introgression. This 4-step empirical approach demonstrates the value of applying novel bioinformatics pipelines to existing genome-scale data to maximize the distillation of informative subsets. Our results facilitate economically relevant species identification in addition to confirming or challenging species identifications for specimens with data in public databases. These findings and their applications will benefit future sustainability strategies and broader research questions surrounding these overfished and evolutionarily entangled snapper species.

Environmental Sciences & Ecology↗
DOE OSTI2024

A flow cytometric assay to detect viability and persistence of Salmonella enterica subsp. enterica serotypes in nuclease-free water at 4 and 25°C

Salmonella spp. is one of the most isolated microorganisms reported to be responsible for human foodborne diseases and death. Water constitutes a major reservoir where the Salmonella spp. can persist and go undetected when present in low numbers. In this study, we assessed the viability of 12 serotypes of Salmonella enterica subsp. enterica for 160 days in nuclease-free water at 4 and 25°C using flow cytometry and Tryptic Soy Agar (TSA) plate counts. The results show that all 12 serotypes remain viable after 160 days in distilled water using flow cytometry, whereas traditional plate counts failed to detect ten serotypes incubated at 25°C. Moreover, the findings demonstrate that 4°C constitutes a more favorable environment where Salmonella can remain viable for prolonged periods without nutrients. Under such conditions, however, Salmonella exhibits a higher susceptibility to all tested antibiotics and benzalkonium chloride (BZK). The pre-enrichment with Universal Pre-enrichment Broth (UP) and 1/10 × Tryptic Soy broth (1/10 × TSB) resuscitated all tested serotypes on TSA plates, nevertheless cell size decreased after 160 days. Furthermore, phenotype microarray (PM) analysis of S. Inverness and S. Enteritidis combined with principal component analysis (PCA) revealed an inter-individual variability in serotypes with their phenotype characteristics, and the impact of long-term storage at 4 and 25°C for 160 days in nuclease-free water. This study provides an insight to Salmonella spp. long-term survivability at different temperatures and highlights the need for powerful tools to detect this microorganism to reduce the risk of disease transmission of foodborne pathogens via nuclease-free water.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2023

Biochemical basis for the formation of organ-specific volatile blends in mint

Above-ground material of members of the mint family is commercially distilled to extract essential oils, which are then formulated into a myriad of consumer products. Most of the research aimed at characterizing the processes involved in the formation of terpenoid oil constituents has focused on leaves. We now demonstrate, by investigating three mint species, peppermint ( Mentha ˣ piperita L.), spearmint ( Mentha spicata L.) and horsemint ( Mentha longifolia (L.) Huds.; accessions CMEN 585 and CMEN 584), that other organs – namely stems, rhizomes and roots – also emit volatiles and that the terpenoid volatile composition of these organs can vary substantially from that of leaves, supporting the notion that substantial, currently underappreciated, chemical diversity exists. Differences in volatile quantities released by plants whose roots had been dipped in a Verticillium dahliae -spore suspension (experimental) or dipped in water (controls) were evident: increases of some volatiles in the root headspace of mint species that are susceptible to Verticillium wilt disease (peppermint and M. longifolia CMEN 584) were detected, while the quantities of certain volatiles decreased in rhizomes of species that show resistance to the disease (spearmint and M. longifolia CMEN 585). To address the genetic and biochemical basis underlying chemical diversity, we took advantage of the newly sequenced M. longifolia CMEN 585 genome to identify candidate genes putatively coding for monoterpene synthases (MTSs), the enzymes that catalyze the first committed step in the biosynthesis of monoterpenoid volatiles. The functions of these genes were established by heterologous expression in Escherichia coli , purification of the corresponding recombinant proteins, and enzyme assays, thereby establishing the existence of MTSs with activities to convert a common substrate, geranyl diphosphate, to (+)-α-terpineol, 1,8-cineole, γ-terpinene, and (–)-bornyl diphosphate, but were not active with other potential substrates. In conjunction with previously described MTSs that catalyze the formation of (–)-β-pinene and (–)-limonene, the product profiles of the MTSs identified here can explain the generation of all major monoterpene skeletons represented in the volatiles released by different mint organs.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2025

Integrated Biorefinery of Brewer’s Spent Grain for Second-Generation Ethanol, Mycoprotein, and Bioactive Vinasse Production

Brewer’s spent grain (BSG), the main lignocellulosic by-product of the beer industry, represents an abundant yet underutilized resource with high potential for valorization. This study presents an integrated biorefinery approach to convert BSG into second-generation (2G) ethanol, bioactive vinasse for plant growth promotion, and fungal biomass as a potential mycoprotein source. The biomass was first subjected to biological delignification using the white-rot fungus Ganoderma lucidum, after which two valorization routes were explored: (i) evaluation of the fungal biomass as a mycoprotein candidate and (ii) alcoholic fermentation for ethanol production. For the latter, three pretreatment strategies were assessed (diluted sulfuric acid and two deep eutectic solvents (DESs) based on choline chloride combined with either glycerol or lactic acid) followed by a one-pot enzymatic saccharification and fermentation using Kluyveromyces marxianus SLP1. The highest ethanol yield on substrate (YP/S) was achieved with [Ch]Cl:lactic acid pretreatment (0.46 g/g, 89.32% of theoretical). Vinasse, recovered after distillation, was characterized for organic acid content and tested on Solanum lycopersicum seed germination, showing promising biostimulant activity. Overall, this work highlights the potential of BSG as a sustainable feedstock within circular economy models, enabling the production of multiple bio-based products from a single residue.

Ganoderma lucidum↗
DOE OSTI2017

Removal of Hexavalent Chromium in Portland Cement Using Ground Granulated Blast-Furnace Slag Powder

Using ground granulated blast-furnace slag (GGBS) under different alkaline conditions, we studied the mechanisms and extents of Cr(VI) reduction and sorption and compared them to reactions with Portland cement (PC). We also investigated the effects of mixing PC/GGBS ratios on Cr(VI) dissolution after carbonating the substrates. We observed a complete sorption and reduction of Cr(VI) to Cr(III) in a GGBS-in-Ca(OH)2 solution (pH > ~12.5) after 10 h, whereas in distilled water (pH = ~11.5) GGBS exhibited only marginal sorption and reduction (20%). Cr reactions with dissolved ions in supernatants derived from GGBS indicated that the anions dissolved from GGBS act as a reducing agent for Cr(VI) in a Ca(OH)2 solution. Soft X-ray absorption microscopy identified a partial reduction of Cr(VI) to Cr(III) on the GGBS surface. The carbonation of pure PC paste substantially increased the amount of dissolved Cr(VI) in a solution phase whereas a 5 wt % replacement of PC with GGBS significantly reduced the amount of dissolved Cr(VI). We concluded that in the mixed paste during the early curing stage GGBS reduced a significant fraction of Cr(VI) to Cr(III) and that the Cr(III) adsorbed in the GGBS-PC mixture’s hydration products does not readily dissolve, even under carbonation conditions.

36 MATERIALS SCIENCE↗
DOE OSTI2022

State-of-the-Art Organic- and Inorganic-Based Hollow Fiber Membranes in Liquid and Gas Applications: Looking Back and Beyond

The aggravation of environmental problems such as water scarcity and air pollution has called upon the need for a sustainable solution globally. Membrane technology, owing to its simplicity, sustainability, and cost-effectiveness, has emerged as one of the favorable technologies for water and air purification. Among all of the membrane configurations, hollow fiber membranes hold promise due to their outstanding packing density and ease of module assembly. Herein, this review systematically outlines the fundamentals of hollow fiber membranes, which comprise the structural analyses and phase inversion mechanism. Furthermore, illustrations of the latest advances in the fabrication of organic, inorganic, and composite hollow fiber membranes are presented. Key findings on the utilization of hollow fiber membranes in microfiltration (MF), nanofiltration (NF), reverse osmosis (RO), forward osmosis (FO), pervaporation, gas and vapor separation, membrane distillation, and membrane contactor are also reported. Moreover, the applications in nuclear waste treatment and biomedical fields such as hemodialysis and drug delivery are emphasized. Subsequently, the emerging R&D areas, precisely on green fabrication and modification techniques as well as sustainable materials for hollow fiber membranes, are highlighted. Last but not least, this review offers invigorating perspectives on the future directions for the design of next-generation hollow fiber membranes for various applications. As such, the comprehensive and critical insights gained in this review are anticipated to provide a new research doorway to stimulate the future development and optimization of hollow fiber membranes.

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

Life Cycle Assessment of Innovative Carbon Dioxide Selective Membranes from Low Carbon Emission Sources: A Comparative Study

Carbon capture has been an important topic of the twenty-first century because of the elevating carbon dioxide (CO2) levels in the atmosphere. CO2 in the atmosphere is above 420 parts per million (ppm) as of 2022, 70 ppm higher than 50 years ago. Carbon capture research and development has mostly been centered around higher concentration flue gas streams. For example, flue gas streams from steel and cement industries have been largely ignored due to lower associated CO2 concentrations and higher capture and processing costs. Capture technologies such as solvent-based, adsorption-based, cryogenic distillation, and pressure-swing adsorption are under research, but many suffer from higher costs and life cycle impacts. Membrane-based capture processes are considered cost-effective and environmentally friendly alternatives. Over the past three decades, our research group at Idaho National Laboratory has led the development of several polyphosphazene polymer chemistries and has demonstrated their selectivity for CO2 over nitrogen (N2). Poly[bis((2-methoxyethoxy)ethoxy)phosphazene] (MEEP) has shown the highest selectivity. A comprehensive life cycle assessment (LCA) was performed to determine the life cycle feasibility of the MEEP polymer material compared to other CO2-selective membranes and separation processes. The MEEP-based membrane processes emit at least 42% less equivalent CO2 than Pebax-based membrane processes. Similarly, MEEP-based membrane processes produce 34–72% less CO2 than conventional separation processes. In all studied categories, MEEP-based membranes report lower emissions than Pebax-based membranes and conventional separation processes.

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

Xe Recovery from Nuclear Power Plants Off-Gas Streams: Molecular Simulations of Gas Permeation through DD3R Zeolite Membrane

Recent experimental work has shown zeolite membrane-based separation as a promising potential technology for Kr/Xe gas mixtures due to its much lower energy requirements in comparison to cryogenic distillation, the conventional separation method for such mixtures. Such a separation is also economically rewarding because Xe is in high demand, as a valuable product for many applications/processes. In this work, we have used Molecular Dynamics (MD) simulations to study the effects of different conditions, i.e., temperature, pressure, and gas feed composition, on Kr/Xe separation performance via DD3R zeolite membranes. We provide a comprehensive study of the permeation of the different gas species, density profiles, and diffusion coefficients. Molecular simulations show that if the feed is changed from pure Kr/Xe to an equimolar mixture, the Kr/Xe separation factor increases, which agrees with experiments. In addition, when Ar is introduced as a sweep gas, the adsorption of both Kr and Xe increases, while the permeation of pure Kr increases. A similar behavior is observed with equimolar mixtures of Kr/Xe with Ar as the sweep gas. High-separation Kr/Xe selectivity is observed at 50 atm and 425 K but with low total permeation rates. Changing pressure and temperature are found to have profound effects on optimizing the separation selectivity and the permeation throughput.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2013

Global LC/MS Metabolomics Profiling of Calcium Stressed and Immunosuppressant Drug Treated Saccharomyces cerevisiae

Previous studies have shown that calcium stressed Saccharomyces cerevisiae , challenged with immunosuppressant drugs FK506 and Cyclosporin A, responds with comprehensive gene expression changes and attenuation of the generalized calcium stress response. Here, we describe a global metabolomics workflow for investigating the utility of tracking corresponding phenotypic changes. This was achieved by efficiently analyzing relative abundance differences between intracellular metabolite pools from wild-type and calcium stressed cultures, with and without prior immunosuppressant drugs exposure. We used pathway database content from WikiPathways and YeastCyc to facilitate the projection of our metabolomics profiling results onto biological pathways. A key challenge was to increase the coverage of the detected metabolites. This was achieved by applying both reverse phase (RP) and aqueous normal phase (ANP) chromatographic separations, as well as electrospray ionization (ESI) and atmospheric pressure chemical ionization (APCI) sources for detection in both ion polarities. Unsupervised principle component analysis (PCA) and ANOVA results revealed differentiation between wild-type controls, calcium stressed and immunosuppressant/calcium challenged cells. Untargeted data mining resulted in 247 differentially expressed, annotated metabolites, across at least one pair of conditions. A separate, targeted data mining strategy identified 187 differential, annotated metabolites. All annotated metabolites were subsequently mapped onto curated pathways from YeastCyc and WikiPathways for interactive pathway analysis and visualization. Dozens of pathways showed differential responses to stress conditions based on one or more matches to the list of annotated metabolites or to metabolites that had been identified further by MS/MS. The purine salvage, pantothenate and sulfur amino acid pathways were flagged as being enriched, which is consistent with previously published literature for transcriptomics analysis. Thus, broad discovery-based data mining combined with targeted pathway projections can be an important asset for rapidly distilling, testing and evaluating a large amount of information for further investigation.

calcineurin↗
DOE OSTI2023

HPTLC Analysis and Chemical Composition of Selected Melaleuca Essential Oils

Tea tree oil (TTO) is a volatile essential oil obtained by distillation, mainly from the Australian native plant Melaleuca alternifolia (Maiden & Betche) Cheel (Myrtaceae). In this study, a comparative analysis of the chemical constituents of seven tea tree oils (M. alternifolia) and four other Melaleuca spp. oils (M. cajuputi, (M Ca ), two chemotypes of M. quinquenervia, (M Ne and M Ni ), and M. ericifolia (M Ro )) was carried out using gas chromatography–mass spectrometry (GC-MS) and high-performance thin-layer chromatography (HPTLC). Among the seven TTOs, terpinen-4-ol (37.66–44.28%), γ-terpinene (16.42–20.75%), α-terpinene (3.47–12.62%), α-terpineol (3.11–4.66%), and terpinolene (2.75–4.19%) were the most abundant compounds. On the other hand, the most abundant compounds of the other Melaleuca oils varied, such as 1,8-cineole (64.63%) in M Ca oil, (E)-nerolidol (48.40%) and linalool (33.30%) in M Ne oil, 1,8-cineole (52.20%) in M Ni oil, and linalool (38.19%) and 1,8-cineole (27.57%) in M Ro oil. HPTLC fingerprinting of Melaleuca oils enabled the discrimination of TTO oils from other Melaleuca spp. oils. Variation was observed in the profile of the R f values among EOs. The present study shows that HPTLC is one of the best ways to identify and evaluate the quality control in authenticating TTOs, other Melaleuca EOs, or EOs from other species within the Myrtaceae.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗