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All sourcesNASA NTRSDOE OSTI
DOE OSTI2025

The DECADE cosmic shear project I: A new weak lensing shape catalog of 107 million galaxies

We present the Dark Energy Camera All Data Everywhere (DECADE) weak lensing dataset: a catalog of 107 million galaxies observed by the Dark Energy Camera (DECam) in the northern Galactic cap. This catalog was assembled from public DECam data including survey and standard observing programs. These data were consistently processed with the Dark Energy Survey Data Management pipeline as part of the DECADE campaign and serve as the basis of the DECam Local Volume Exploration survey (DELVE) Early Data Release 3 (EDR3). We apply the Metacalibration measurement algorithm to generate and calibrate galaxy shapes. After cuts, the resulting cosmology-ready galaxy shape catalog covers a region of $5,\!412 \,\,{\rm deg}^2$ with an effective number density of $4.59\,\, {\rm arcmin}^{-2}$. The coadd images used to derive this data have a median limiting magnitude of $r = 23.6$, $i = 23.2$, and $z = 22.6$, estimated at ${\rm S/N} = 10$ in a 2 arcsecond aperture. We present a suite of detailed studies to characterize the catalog, measure any residual systematic biases, and verify that the catalog is suitable for cosmology analyses. In parallel, we build an image simulation pipeline to characterize the remaining multiplicative shear bias in this catalog, which we measure to be $m = (-2.454 \pm 0.124) \times10^{-2}$ for the full sample. Despite the significantly inhomogeneous nature of the data set, due to it being an amalgamation of various observing programs, we find the resulting catalog has sufficient quality to yield competitive cosmological constraints.

46 INSTRUMENTATION RELATED TO NUCLEAR SCIENCE AND ↗
DOE OSTI2025

The DECADE cosmic shear project II: photometric redshift calibration of the source galaxy sample

We present the photometric redshift characterization and calibration for the Dark Energy Camera All Data Everywhere (DECADE) weak lensing dataset: a catalog of 107 million galaxies observed by the Dark Energy Camera (DECam) in the northern Galactic cap. The redshifts are estimated from a combination of wide-field photometry, deep-field photometry with associated redshift estimates, and a transfer function between the wide field and deep field that is estimated using a source injection catalog. We construct four tomographic bins for the galaxy catalog, and estimate the redshift distribution, $n(z)$, within each one using the Self-organizing Map Photo-Z (SOMPZ) methodology. Our estimates include the contributions from sample variance, zeropoint calibration uncertainties, and redshift biases, as quantified for the deep-field dataset. The total uncertainties on the mean redshifts are $σ_{\langle}$$_z$$_{\rangle} ≈ 0.01$. The SOMPZ estimates are then compared to those from the clustering redshift method, obtained by cross-correlating our source galaxies with galaxies in spectroscopic surveys, and are shown to be consistent with each other.

Anbajagane, D. [Univ. of Chicago, IL (United State↗
DOE OSTI2025

The DECADE cosmic shear project III: validation of analysis pipeline using spatially inhomogeneous data

We present the pipeline for the cosmic shear analysis of the Dark Energy Camera All Data Everywhere (DECADE) weak lensing dataset: a catalog consisting of 107 million galaxies observed by the Dark Energy Camera (DECam) in the northern Galactic cap. The catalog derives from a large number of disparate observing programs and is therefore more inhomogeneous across the sky compared to existing lensing surveys. First, we use simulated data-vectors to show the sensitivity of our constraints to different analysis choices in our inference pipeline, including sensitivity to residual systematics. Next we use simulations to validate our covariance modeling for inhomogeneous datasets. Finally, we show that our choices in the end-to-end cosmic shear pipeline are robust against inhomogeneities in the survey, by extracting relative shifts in the cosmology constraints across different subsets of the footprint/catalog and showing they are all consistent within 1σ to 2σ. This is done for forty-six subsets of the data and is carried out in a fully consistent manner: for each subset of the data, we re-derive the photometric redshift estimates, shear calibrations, survey transfer functions, the data vector, measurement covariance, and finally, the cosmological constraints. Our results show that existing analysis methods for weak lensing cosmology can be fairly resilient towards inhomogeneous datasets. This also motivates exploring a wider range of image data for pursuing such cosmological constraints.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2025

The DECADE cosmic shear project IV: cosmological constraints from 107 million galaxies across 5,400 deg$^2$ of the sky

We present cosmological constraints from the Dark Energy Camera All Data Everywhere (DECADE) cosmic shear analysis. This work uses shape measurements for 107 million galaxies measured through Dark Energy Camera (DECam) imaging of $5,\!412$ deg$^2$ of sky that is outside the Dark Energy Survey (DES) footprint. We derive constraints on the cosmological parameters $S_8 = 0.791^{+0.027}_{-0.032}$ and $Ω_{\rm m} =0.269^{+0.034}_{-0.050}$ for the $Λ$CDM model, which are consistent with those from other weak lensing surveys and from the cosmic microwave background. We combine our results with cosmic shear results from DES Y3 at the likelihood level, since the two datasets span independent areas on the sky. The combined measurements, which cover $\approx\! 10,\!000$ deg$^2$, prefer $S_8 = 0.791 \pm 0.023$ and $Ω_{\rm m} = 0.277^{+0.034}_{-0.046}$ under the $Λ$CDM model. These results are the culmination of a series of rigorous studies that characterize and validate the DECADE dataset and the associated analysis methodologies (Anbajagane et. al 2025a,b,c). Overall, the DECADE project demonstrates that the cosmic shear analysis methods employed in Stage-III weak lensing surveys can provide robust cosmological constraints for fairly inhomogeneous datasets. This opens the possibility of using data that have been previously categorized as ``unusable'' for cosmic shear analyses, thereby increasing the statistical power of upcoming weak lensing surveys.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2024

Waveguides for neurostimulation in the cochlea

Introduction Optical stimulation has been suggested for neural stimulation to improve cochlear implants. Light allows for more spatially selective activation of neuron populations than electrical current, offering more independent frequency bands along the spiral ganglion. These bands are available to encode acoustic information with anticipated better frequency resolution, improving cochlear implant user performance in noisy listening environments, tonal languages, and music perception. Methods Optical cochlear implants (oCIs) can deliver light either directly via small emitters within the cochlea or via waveguides from external optical sources. We investigated three waveguide designs made from OrmoComp ® , a polymer that cures through ultraviolet (UV) radiation. Waveguides were fabricated via injection molding and coated using dip-coating or thermal reflow, or through aspiration of OrmoComp ® into polyimide tubing that served as the cladding of the waveguide. The choice of fabrication technique directly determined the waveguides' total diameter: thermal reflow yielded ≈940 μm, dip-coating produced ≈306 μm, and aspiration resulted in ≈132 μm core diameter waveguides. Given the human cochlea's small size, we focused on analyzing the 306-μm and 132-μm waveguides, evaluating their optical performance (propagation and bending losses) and mechanical properties (bending stiffness and insertion forces). Furthermore, we evaluated some of these designs in in-vivo guinea pigs experiments. Results For the 100-μm core diameter waveguides, the propagation losses were 12.34 ± 1.26, 1.18 ± 0.88, 1.49 ± 0.58, and 3.43 ± 0.68 dB/cm at 534, 1,375, 1,460, and 1,550 nm, respectively. The respective bending losses at a 2 mm radius of curvature were 5.50 ± 1.32, 0.56 ± 0.26, 0.79 ± 0.18, and 0.64 ± 0.23 dB, and at 1 mm 8.54 ± 1.30, 2.05 ± 0.84, 2.11 ± 0.50, and 1.44 ± 0.37 dB. The bending stiffness of a 1 mm segment of the 100-μm-diameter waveguides was 18.9 ± 2.2 N/m. Insertion forces for the 100-μm-diameter waveguides into an acrylic human-size scala tympani model were < 25 mN. For the waveguides with 306 and 940 μm total diameter, the propagation losses ranged between 0.43 and 2.40 dB/cm at 534, 680, 1,375, and 1,550 nm, between 2.19 and 3.78 dB/cm at 450 and 1,460 nm. Bending losses for 360 degrees at 1,375 nm were 5.0, 2.4, and 0.46 for a bending radius of 2.5-, 3-, and 4-mm. Discussion Our study demonstrated that the polymer OrmoComp ® is suitable for fabricating waveguides to transmit near-infrared radiation. In-vivo experiments showed optically evoked auditory responses originating from optical stimulation in the guinea pigs' first cochlear turn while radiation was delivered. Incoming experiments will focus on evaluating long-term performance of these waveguides in guinea pigs and cats. This study will be designed to provide insights into the waveguides' performance and biocompatibility over extended periods, essential for their potential clinical application in future oCIs.

Kim, Matthew↗
DOE OSTI2024

A multi-algorithm approach for modeling coastal wetland eco-geomorphology

Coastal wetlands play an important role in the global water and biogeochemical cycles. Climate change makes it more difficult for these ecosystems to adapt to the fluctuation in sea levels and other environmental changes. Given the importance of eco-geomorphological processes for coastal wetland resilience, many eco-geomorphology models differing in complexity and numerical schemes have been developed in recent decades. However, their divergent estimates of the response of coastal wetlands to climate change indicate that substantial structural uncertainties exist in these models. To investigate the structural uncertainty of coastal wetland eco-geomorphology models, we developed a multi-algorithm model framework of eco-geomorphological processes, such as mineral accretion and organic matter accretion, within a single hydrodynamics model. The framework is designed to explore possible ways to represent coastal wetland eco-geomorphology in Earth system models and reduce the related uncertainties in global applications. We tested this model framework at three representative coastal wetland sites: two saltmarsh wetlands (Venice Lagoon and Plum Island Estuary) and a mangrove wetland (Hunter Estuary). Through the model–data comparison, we showed the importance of using a multi-algorithm ensemble approach for more robust predictions of the evolution of coastal wetlands. We also found that more observations of mineral and organic matter accretion at different elevations of coastal wetlands and evaluation of the coastal wetland models at different sites in diverse environments can help reduce the model uncertainty.

58 GEOSCIENCES↗
DOE OSTI2020

Multiplexed Knockouts in the Model Diatom Phaeodactylum by Episomal Delivery of a Selectable Cas9

Marine diatoms are eukaryotic microalgae that play significant ecological and biogeochemical roles in oceans. They also have significant potential as organismal platforms for exploitation to address biotechnological and industrial goals. In order to address both modes of research, sophisticated molecular and genetic tools are required. We presented here new and improved methodologies for introducing CRISPRCas9 to the model diatom Phaeodactylum tricornutum cells and a streamlined protocol for genotyping mutant cell lines with previously unknown phenotypes. First, bacterialconjugation was optimized for the delivery of Cas9 by transcriptionally fusing Cas9 to a selectable marker by the 2A peptide. An episome cloning strategy using both negative and positive selection was developed to streamline CRISPR-episome assembly. Next, cell line picking and genotyping strategies, that utilize manual sequencing curation, TIDE sequencing analysis, and a T7 endonuclease assay, were developed to shorten the time required to generate mutants. Following this new experimental pipeline, both singlegene and two-gene knockout cell lines were generated at mutagenesis efficiencies of 48% and 25%, respectively. Lastly, a protocol for precise gene insertions via CRISPRCas9 targeting was developed using particle-bombardment transformation methods. Overall, the novel Cas9 episome design and improved genotyping methods presented here allow for quick and easy genotyping and isolation of Phaeodactylum mutant cell lines (less than 3 weeks) without relying on a known phenotype to screen for mutants.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2022

Improved chemical and isotopic labeling of biomembranes in Bacillus subtilis by leveraging CRISPRi inhibition of beta-ketoacyl-ACP synthase (fabF)

Assessing the structure of living microbial cell membranes is a challenging analytical goal. The cell membrane is defined by its transverse structure, an approximately 5 nm-thick selectively permeable bilayer that serves many important cellular functions. Compositionally complex, dynamic, and organized in both the transverse and lateral dimensions, understanding the cell membrane structure—and the role that structure plays in cellular function, communication, and environmental sensing is an active scientific effort. Previously, we have devised a novel isotopic labeling approach for membrane lipids to enable direct in vivo structural studies of the cell membrane in the Gram-positive bacterium, Bacillus subtilis , using small-angle neutron scattering. This was accomplished through a genetic inhibition of fatty acid (FA) degradation (Δ fadN ) and a chemical inhibition of FA biosynthesis using cerulenin, an irreversible inhibitor of type II fatty acid synthases. Here, we improve upon the previous system by introducing a dCas9/sgRNA- fabF complex that blocks transcription of the essential fabF gene when under xylose induction. This leads to greater sensitivity to cerulenin in the mutant strain (JEBS102) and more robust cell growth when supplementary FAs are introduced to the culture medium. A subtle change in FA uptake is noted when compared to the prior labeling strategy. This is seen in the gas chromatography/mass spectrometry (GC/MS) data as a higher ratio of n 16:0 to a 15:0, and manifests in an apparent increase in the membrane thickness determined via neutron scattering. This represents an improved method of isotopic labeling for the cell membrane of Bacillus subtilis; enabling improved investigations of cellular uptake and utilization of FAs, cell membrane structure and organization as a phenotypic response to metabolic and environmental changes.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2021

Extensins: Self-Assembly, Crosslinking, and the Role of Peroxidases

The extensin (EXT) network is elaborated by the covalent intermolecular crosslinking of EXT glycoprotein monomers, and its proper assembly is important for numerous aspects of basic wall architecture and cellular defense. In this review, we discuss new advances in the secretion of EXT monomers and the molecular drivers of EXT network self-assembly. Many of the functions of EXTs are conferred through covalent crosslinking into the wall, so we also discuss the different types of known intermolecular crosslinks, the enzymes that are involved, as well as the potential for additional crosslinks that are yet to be identified. EXTs also function in wall architecture independent of crosslinking status, and therefore, we explore the role of non-crosslinking EXTs. As EXT crosslinking is upregulated in response to wounding and pathogen infection, we discuss a potential regulatory mechanism to control covalent crosslinking and its relationship to the subcellular localization of the crosslinking enzymes.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2025

EcoBOT: an AI/ML enabled automated phenotyping capability for model plants

Introduction: Advances in automation and AI/ML offer new opportunities for plant science, including design, modeling, and analysis. This study aimed to develop an automated platform for researching small model plants under axenic conditions and integrate it with AI/ML tools. Methods: The EcoBOT platform was developed, which consists of sterile containers (EcoFABs) for growing plants and imaging for monitoring plant growth and health. Brachypodium distachyon was grown on the EcoBOT, and its response to nutrient limitation and copper stress was evaluated. Results: The results showed that Brachypodium distachyon grown in the EcoBOT maintained sterility and responded to nutrient limitation and copper stress. Analysis of over 6,500 root and shoot images revealed varying sensitivity and response rates to copper. Bayesian Optimization was used to improve model accuracies relating copper concentrations to plant biomass via sequential experiments, resulting in a >30% improvement. Discussion: The findings of this study demonstrate the potential of the EcoBOT platform for researching plant responses to environmental factors. Future experiments could focus on relating other chemical stresses and microbial interactions to create generalized models of plant responses.

AI image analysis↗
DOE OSTI2021

Circular Bioeconomy Concepts—A Perspective

Circular economy concepts—including a circular bioeconomy—aim to transition the current, essentially linear, economic system to a more sustainable one. However, organizations and researchers currently define the circular economy concept differently, resulting in inconsistencies and difficulty in effectively implementing the framework. In this paper, we provide our perspective on the conceptual definitions of the circular economy, bioeconomy, and circular bioeconomy, outlining potential overlaps and differences and proposing a harmonized interpretation that stresses the importance of the carbon cycle. We conclude that the key goal of a circular economy is to slow, narrow, and close material resource loops, built on the foundation of renewable energy and non-toxic materials. Further, a sustainable bioeconomy goes beyond simply switching fossil resources with renewable, biological resources. It requires low-carbon energy inputs, sustainable supply chains, and promising disruptive conversion technologies for the sustainable transformation of renewable bioresources to high-value bio-based products, materials, and fuels. The bio-based circular carbon economy, in particular, stresses capturing atmospheric carbon via photosynthesis and exploiting this unique feature to the fullest extent possible. It sits at the intersection between the circular economy and the bioeconomy concept, resulting in a framework that focuses on closing the carbon cycle and stressing the opportunity to create an additional carbon sink capability in the technosphere by utilizing biogenic carbon for products and materials that are circulated in same or improved use cycles. Lastly, a sustainable circular bioeconomy transition will necessitate a set of consistent metrics that fit all products and industries.

29 ENERGY PLANNING, POLICY, AND ECONOMY↗
DOE OSTI2022

Methodology for assessing the maximum potential impact of separations opportunities in industrial processes

Separation technologies currently used in U.S. manufacturing industries are estimated to account for more than 20% of plant energy consumption. However, accurately determining the impact of new separation technology solutions can sometimes be difficult, especially when evaluating a slate of new candidate separation technologies, each of which has its own separation performance, energy demand, and capital cost. In these cases, a typical approach is to assess each new separation technology by collecting performance and cost information and then using that information to develop a techno-economic analysis to identify overall benefits. While this approach is thorough, it can be time consuming and can hinder reaching a critical understanding of the potential of a given separation challenge, especially when there is no known solution. To address these issues, we developed an assessment methodology, using industrial screening processes, that can be used to better understand the potential impacts of addressing a given separation challenge. This paper presents an overview of our separation challenge stream assessment methodology. The methodology involves defining an “ideal” separator and deriving the associated minimum separation energy. The “ideal” separator represents the most optimistic outlook of a given opportunity so the maximum impact from existing and not-yet-developed solutions can be assessed. Using established biorefinery models, we applied the methodology to 10 different separation challenge streams from two different biomass conversion platforms to identify the type of information that can be obtained. Three of the ten challenge streams assessed had maximum possible cost savings predictions >20%, and associated reductions in process energy carbon intensity ranging from 0 to 54%. Two streams had cost and energy savings potential that were < 5%. Some of the opportunity drivers from the various assessments include higher product yields, reduction or elimination of downstream equipment, new co-products, and cost savings associated with raw materials and energy consumption. The information from these assessments can help guide the selection or development of new separation technology solutions based on the various potential factors that drive the projected benefits.

09 BIOMASS FUELS↗
DOE OSTI2024

Editorial: Future perspectives on separation technologies

Sustainable separation process development is crucial in promoting economic and environmental sustainability. Separation processes can be energy-intensive, and early-stage or emerging separation technologies can also be costly. For instance, separations in biomass-based fuels and chemicals production can account for up to 50% of the production cost, while industrial separations can consume up to 15% of the total energy used in the United States. Separations are essential to many industrial processes and play a crucial role in helping industry achieve several United Nations sustainable development goals (SDG), such as clean energy, responsible production, and climate change mitigation. Therefore, it is imperative to have a comprehensive discussion within the scientific community to identify innovative approaches for sustainable separation processes. This editorial highlights the key insights and research findings presented in this research topic titled "Future Perspectives on Separation Technologies."

42 ENGINEERING↗
DOE OSTI2022

Transcriptome Sequencing of Agave angustifolia Reveals Conservation and Diversification in the Expression of Cinnamyl Alcohol Dehydrogenase Genes in Agave Species

Agave angustifolia is an important crassulacean acid metabolism plant species, with wide applications in beverage and sisal fiber production. In this study, we carried out a transcriptome analysis of A. angustifolia leaves, generating a total of 58,482,436 clean reads through Illumina paired-end sequencing. De novo transcriptome assembly generated 67,314 unigenes, with about half of them having homologs in four public databases. In the Nr database, Asparagus officinalis was shown to be most closely related to agave, and the early angiosperm Amborella trichopoda was selected as an outgroup species. We further identified five, two, seven, seven, seven, six and six CAD genes in asparagus, amborella, A. deserti, A. tequilana, A. americana, A. hybrid H11648 and A. angustifolia, respectively. The maximum likelihood phylogenetic tree revealed the species-specific expansion of CAD genes in arabidopsis, rice and agave. The expression analysis indicated the conservatively expressed CAD1/2/4/6, providing candidate targets for manipulation to improve lignin traits. The species-specific expression of CAD3/5/7 indicates the existence of different regulatory mechanisms controlling the expression of these genes in agave species. This study presents the first transcriptome dataset of A. angustifolia, facilitating future studies on lignin biosynthesis in agave.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2024

Evaluating Machine Learning-Based MRI Reconstruction Using Digital Image Quality Phantoms

Quantitative and objective evaluation tools are essential for assessing the performance of machine learning (ML)-based magnetic resonance imaging (MRI) reconstruction methods. However, the commonly used fidelity metrics, such as mean squared error (MSE), structural similarity (SSIM), and peak signal-to-noise ratio (PSNR), often fail to capture fundamental and clinically relevant MR image quality aspects. To address this, we propose evaluation of ML-based MRI reconstruction using digital image quality phantoms and automated evaluation methods. Our phantoms are based upon the American College of Radiology (ACR) large physical phantom but created in k-space to simulate their MR images, and they can vary in object size, signal-to-noise ratio, resolution, and image contrast. Our evaluation pipeline incorporates evaluation metrics of geometric accuracy, intensity uniformity, percentage ghosting, sharpness, signal-to-noise ratio, resolution, and low-contrast detectability. We demonstrate the utility of our proposed pipeline by assessing an example ML-based reconstruction model across various training and testing scenarios. The performance results indicate that training data acquired with a lower undersampling factor and coils of larger anatomical coverage yield a better performing model. The comprehensive and standardized pipeline introduced in this study can help to facilitate a better understanding of the performance and guide future development and advancement of ML-based reconstruction algorithms.

47 OTHER INSTRUMENTATION↗
DOE OSTI2025

High-Throughput Microfluidic Electroporation (HTME): A Scalable, 384-Well Platform for Multiplexed Cell Engineering

Electroporation-mediated gene delivery is a cornerstone of synthetic biology, offering several advantages over other methods: higher efficiencies, broader applicability, and simpler sample preparation. Yet, electroporation protocols are often challenging to integrate into highly multiplexed workflows, owing to limitations in their scalability and tunability. These challenges ultimately increase the time and cost per transformation. As a result, rapidly screening genetic libraries, exploring combinatorial designs, or optimizing electroporation parameters requires extensive iterations, consuming large quantities of expensive custom-made DNA and cell lines or primary cells. To address these limitations, we have developed a High-Throughput Microfluidic Electroporation (HTME) platform that includes a 384-well electroporation plate (E-Plate) and control electronics capable of rapidly electroporating all wells in under a minute with individual control of each well. Fabricated using scalable and cost-effective printed-circuit-board (PCB) technology, the E-Plate significantly reduces consumable costs and reagent consumption by operating on nano to microliter volumes. Furthermore, individually addressable wells facilitate rapid exploration of large sets of experimental conditions to optimize electroporation for different cell types and plasmid concentrations/types. Use of the standard 384-well footprint makes the platform easily integrable into automated workflows, thereby enabling end-to-end automation. We demonstrate transformation of E. coli with pUC19 to validate the HTME's core functionality, achieving at least a single colony forming unit in more than 99% of wells and confirming the platform's ability to rapidly perform hundreds of electroporations with customizable conditions. This work highlights the HTME's potential to significantly accelerate synthetic biology Design-Build-Test-Learn (DBTL) cycles by mitigating the transformation/transfection bottleneck.

Gaillard, William R↗
DOE OSTI2024

Variation of Structure and Cellular Functions of Type IA Topoisomerases across the Tree of Life

Topoisomerases regulate the topological state of cellular genomes to prevent impediments to vital cellular processes, including replication and transcription from suboptimal supercoiling of double-stranded DNA, and to untangle topological barriers generated as replication or recombination intermediates. The subfamily of type IA topoisomerases are the only topoisomerases that can alter the interlinking of both DNA and RNA. In this article, we provide a review of the mechanisms by which four highly conserved N-terminal protein domains fold into a toroidal structure, enabling cleavage and religation of a single strand of DNA or RNA. We also explore how these conserved domains can be combined with numerous non-conserved protein sequences located in the C-terminal domains to form a diverse range of type IA topoisomerases in Archaea, Bacteria, and Eukarya. There is at least one type IA topoisomerase present in nearly every free-living organism. The variation in C-terminal domain sequences and interacting partners such as helicases enable type IA topoisomerases to conduct important cellular functions that require the passage of nucleic acids through the break of a single-strand DNA or RNA that is held by the conserved N-terminal toroidal domains. In addition, this review will exam a range of human genetic disorders that have been linked to the malfunction of type IA topoisomerase.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2021

Fluorescent Detection of Carbon Disulfide by a Highly Emissive and Robust Isoreticular Series of Zr-Based Luminescent Metal Organic Frameworks (LMOFs)

Carbon disulfide (CS 2 ) is a highly volatile neurotoxic species. It is known to cause atherosclerosis and coronary artery disease and contributes significantly to sulfur-based pollutants. Therefore, effective detection and capture of carbon disulfide represents an important aspect of research efforts for the protection of human and environmental health. In this study, we report the synthesis and characterization of two strongly luminescent and robust isoreticular metal organic frameworks (MOFs) Zr 6 (µ 3- O) 4 (OH) 8 (tcbpe) 2 (H 2 O) 4 (here termed 1) and Zr 6 (µ 3- O) 4 (OH) 8 (tcbpe-f) 2 (H 2 O) 4 (here termed 2) and their use as fluorescent sensors for the detection of carbon disulfide. Both MOFs demonstrate a calorimetric bathochromic shift in the optical bandgap and strong luminescence quenching upon exposure to carbon disulfide. The interactions between carbon disulfide and the frameworks are analyzed by in-situ infrared spectroscopy and computational modelling by density functional theory. These results reveal that both the Zr metal node and organic ligand act as the preferential binding sites and interact strongly with carbon disulfide.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗