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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 217 records · Page 12
All sourcesNASA NTRSDOE OSTI
DOE OSTI2025

Meter-scale High-temperature Superconducting RF Waveguides with Integrated Filters and Attenuators

Here, we report the performance of coplanar, multifilament waveguides manufactured from crystalline films of a well-known HTS compound, YBCO, transferred to a low-loss dielectric substrate, such as E-Kapton. The coplanar two-line waveguide delivers low cross-talk, below 20 dB level, and low attenuation, below 4 dB/m at 6 GHz, 77 K. Controlled-impedance 50 Ω waveguides would require a method for reliable patterning narrow, less than 100-micron wide, YBCO traces over a meter length. We report a lithography-etching approach that minimizes the difference in the etching rate of YBCO and the metallization layers of Ag and Cu. An array of metalized vias isolates the traces. We describe the via metallization process that is not damaging to YBCO and compatible with dense, 2 mm period, arrays of vias.

36 MATERIALS SCIENCE↗
DOE OSTI2020

RELAP-7 Application and Enhancement for FLEX Strategies and ATF Behavior under Extended Loss of AC Power Conditions

This report summarizes the results of a three-year research project sponsored by the U.S. Department of Energy (DOE) Nuclear Energy University Program (NEUP) to enhance and apply the RELAP-7 code by adding and improving several important components (e.g., a mechanistic Reactor Core Isolation Cooling (RCIC) system model) for thermal hydraulic studies of LWRs under ELAP conditions and evaluating the time available for transition to portable FLEX equipment. The project team included University of Massachusetts–Lowell, The Ohio State University, Texas A&M University, Idaho National Laboratory and Oak Ridge National Laboratory. In the Fukushima accident, it was found that the RCIC system played a crucial role in delaying core meltdown by almost three days in Fukushima Daiichi Unit 2, because of self-regulated operation of the steam driven RCIC turbine-pump injection system. Steam flow in the convergent-divergent nozzles of the RCIC Terry turbine is two-phase non-equilibrium transonic flow with homogenous nucleation condensation. To more accurately predict the dynamic process and behavior of the transonic compressible steam flow, a one-dimensional transient two-phase analytical model is presented. A simplified four-fluid model was employed in the present work with the consideration of four separate fluid fields: vapor, liquid film, entrained droplets and condensed droplets. The mass, momentum and energy interactions between the fluids were considered and modeled. An extended seven-equation non-equilibrium critical flow model was developed to obtain the critical pressure and velocities of each phase at the nozzle throat. To predict the wetness in the divergent section, a mechanistic nucleation condensation model was integrated in the nozzle analysis model, considering the generation and consequent growth of droplets. The governing differential equations on a staggered grid were discretized using the second-order Lax-Wendroff scheme with a flux limiter, and the Semi-Implicit Method for Pressure-Linked Equation (SIMPLE) algorithm was employed to solve the discrete linear system. To demonstrate the predictability and reliability of the physical models and the numerical method proposed in the present work, three representative nozzles were modeled and simulated. The results show good agreement with the available experimental data, even for condensation shock. Then, the 1D nozzle model was employed to obtain nozzle flow tables of the Terry turbine nozzle for different working pressures which can cover the operation pressure range of the RCIC system. A mechanistic RCIC turbine-pump system model was developed and implemented in the system code TRACE to simulate dynamic responses of the RCIC system under Beyond Design Basis Accident (BDBA) conditions. The turbine-pump governing equations are based on the control volume approach of the angular momentum balance. The physics based mechanistic RCIC model was developed using the TRACE control system components (i.e., signal variables, control blocks, and tables), and incorporated into a TRACE boiling water reactor (BWR) model. The TRACE model in this report has a detailed nodalization of the reactor pressure vessel (RPV), and all of the major flow paths and system components, including the safety relief valves (SRVs) and the containment suppression pool and drywell. Based on the nozzle flow tables generated from the 1D nozzle model developed, the turbine drive torque can be calculated from table lookup. Since the detailed specifications of the RCIC pump are unavailable, the homologous curves for a Bingham pump were used in the current pump component. A station black-out (SBO) accident test problem was selected to demonstrate the TRACE RCIC model. The short-term SBO simulations were performed for two cladding materials: Zircaloy and FeCrAl, to demonstrate the effect of the accident tolerant fuel cladding on fuel heat-up under BDBA accident conditions. The wetwell plays a vital safety role in SBO and other BWR accident scenarios in that it can reduce containment pressure and supply additional core make-up water. The suppression pool temperature distribution has a very large impact on both RPV and containment pressure. Thus, another novel contribution of the project comes mainly from an improved, systems-level wetwell model which can capture buoyancy-induced thermal stratification effects due to steam injection and condensation. A two-zone stratified wetwell model has been implemented in RELAP-7 and some results from that model are presented. This wetwell model is capable of simulating thermal stratification due to a low steam mass injection rate. With a low mass flow rate, the model assumes that all the steam condenses within the pipe and the resulting plume can be approximated with a purely buoyant, heat-source driven model. The wetwell model developed with these assumptions is adequate to simulate slow transients such as extended SBO transients.

42 ENGINEERING↗
DOE OSTI2020

On the Network Topology of Cross-Linked Acrylate Photopolymers: A Molecular Dynamics Case Study

A reactive molecular dynamics approach is used to simulate cross-linking of acrylate polymer networks. By employing the same force field and reactive scheme and studying three representative multifunctional acrylate monomers, we isolate the importance of the nonreactive moieties within these model monomers. Analyses of reactive trajectories benchmark the estimated gel points, cyclomatic character, and spatially resolved cross-linking tendencies of the acrylates as a function of conversion. The insights into the similarities and differences of the polymerization and resulting networks presented here suggest molecular mechanics as a useful tool in the rational design of photopolymerization resins.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
NASA NTRS2003

Droplet Vaporization In A Levitating Acoustic Field

Combustion experiments using arrays of droplets seek to provide a link between single droplet combustion phenomena and the behavior of complex spray combustion systems. Both single droplet and droplet array studies have been conducted in microgravity to better isolate the droplet interaction phenomena and eliminate or reduce the effects of buoyancy-induced convection. In most experiments involving droplet arrays, the droplets are supported on fibers to keep them stationary and close together before the combustion event. The presence of the fiber, however, disturbs the combustion process by introducing a source of heat transfer and asymmetry into the configuration. As the number of drops in a droplet array increases, supporting the drops on fibers becomes less practical because of the cumulative effect of the fibers on the combustion process. To eliminate the effect of the fiber, several researchers have conducted microgravity experiments using unsupported droplets. Jackson and Avedisian investigated single, unsupported drops while Nomura et al. studied droplet clouds formed by a condensation technique. The overall objective of this research is to extend the study of unsupported drops by investigating the combustion of well-characterized drop clusters in a microgravity environment. Direct experimental observations and measurements of the combustion of droplet clusters would provide unique experimental data for the verification and improvement of spray combustion models. In this work, the formation of drop clusters is precisely controlled using an acoustic levitation system so that dilute, as well as dense clusters can be created and stabilized before combustion in microgravity is begun. While the low-gravity test facility is being completed, tests have been conducted in 1-g to characterize the effect of the acoustic field on the vaporization of single and multiple droplets. This is important because in the combustion experiment, the droplets will be formed and levitated prior to ignition. Therefore, the droplets will begin to vaporize in the acoustic field thus forming the "initial conditions" for the combustion process. Understanding droplet vaporization in the acoustic field of this levitator is a necessary step that will help to interpret the experimental results obtained in low-gravity.

Ruff, G. A.↗
NASA NTRS2001

Combustion of Unconfined Droplet Clusters in Microgravity

Combustion experiments using arrays of droplets seek to provide a link between single droplet combustion phenomena and the behavior of complex spray combustion systems. Both single droplet and droplet array studies have been conducted in microgravity to better isolate the droplet interaction phenomena and eliminate or reduce the confounding effects of buoyancy-induced convection. In most experiments involving droplet arrays, the droplets are supported on fibers to keep them stationary and close together before the combustion event. The presence of the fiber, however, disturbs the combustion process by introducing a source of heat transfer and asymmetry into the configuration. As the number of drops in a droplet array increases, supporting the drops on fibers becomes less practical because of the cumulative effect of the fibers on the combustion process. To eliminate the effect of the fiber, several researchers have conducted microgravity experiments using unsupported droplets. Jackson and Avedisian investigated single, unsupported drops while Nomura et al. studied droplet clouds formed by a condensation technique. The overall objective of this research is to extend the study of unsupported drops by investigating the combustion of well-characterized drop clusters in a microgravity environment. Direct experimental observations and measurements of the combustion of droplet clusters would fill a large gap in our current understanding of droplet and spray combustion and provide unique experimental data for the verification and improvement of spray combustion models. In this work, the formation of drop clusters is precisely controlled using an acoustic levitation system so that dilute, as well as dense clusters can be created and stabilized before combustion in microgravity is begun. This paper describes the design and performance of the 1-g experimental apparatus, some preliminary 1-g results, and plans for testing in microgravity.

Ruff, G. A.↗
NASA NTRS2002

Inhibition of caspases prevents ototoxic and ongoing hair cell death

Sensory hair cells die after acoustic trauma or ototoxic insults, but the signal transduction pathways that mediate hair cell death are not known. Here we identify several important signaling events that regulate the death of vestibular hair cells. Chick utricles were cultured in media supplemented with the ototoxic antibiotic neomycin and selected pharmacological agents that influence signaling molecules in cell death pathways. Hair cells that were treated with neomycin exhibited classically defined apoptotic morphologies such as condensed nuclei and fragmented DNA. Inhibition of protein synthesis (via treatment with cycloheximide) increased hair cell survival after treatment with neomycin, suggesting that hair cell death requires de novo protein synthesis. Finally, the inhibition of caspases promoted hair cell survival after neomycin treatment. Sensory hair cells in avian vestibular organs also undergo continual cell death and replacement throughout mature life. It is unclear whether the loss of hair cells stimulates the proliferation of supporting cells or whether the production of new cells triggers the death of hair cells. We examined the effects of caspase inhibition on spontaneous hair cell death in the chick utricle. Caspase inhibitors reduced the amount of ongoing hair cell death and ongoing supporting cell proliferation in a dose-dependent manner. In isolated sensory epithelia, however, caspase inhibitors did not affect supporting cell proliferation directly. Our data indicate that ongoing hair cell death stimulates supporting cell proliferation in the mature utricle.

Non-NASA Center↗
DOE OSTI2024

Isolation of individual Er quantum emitters in anatase TiO 2 on Si photonics

Defects and dopant atoms in solid state materials are a promising platform for realizing single photon sources and quantum memories, which are the basic building blocks of quantum repeaters needed for long distance quantum networks. In particular, trivalent erbium (Er 3+ ) is of interest because it couples C-band telecom optical transitions with a spin-based memory platform. In order to produce quantum repeaters at the scale required for quantum networks it is imperative to integrate these necessary building blocks with mature and scalable semiconductor processes. Here, in this work, we demonstrate the optical isolation of single Er 3+ ions in CMOS-compatible titanium dioxide (TiO 2 ) thin films monolithically integrated on a silicon-on-insulator photonics platform. Our results demonstrate an initial step toward the realization of a monolithically integrated and scalable quantum photonics package based on Er 3+ doped thin films.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2024

First-principles study of hydrogen- and oxygen-related complexes in ScN

Scandium nitride (ScN) is an attractive material for electronic applications due to its high n-type conductivity. Native defects and unintentional impurities may limit its electron concentration and reduce its mobility; therefore, it is important to control their formation and incorporation. Hydrogen and oxygen are unintentional impurities that are commonly present during growth and processing. They act as shallow donors in ScN and hence may be regarded as harmless or even favorable to achieving n-type conductivity. Here we show, using state-of-the-art first-principles calculations, that these impurities can be detrimental because they readily form complexes with scandium vacancies (V Sc ). Isolated V Sc have relatively high formation energies and thus have low concentrations and little impact on electronic properties. However, complexes between V Sc and either hydrogen or oxygen form more readily than the pristine vacancy and will act as both compensating and scattering centers. Our results point to the importance of controlling the incorporation of hydrogen and oxygen in ScN (and AlScN alloys) to avoid degradation of the electronic properties.

36 MATERIALS SCIENCE↗
DOE OSTI2025

Upcycling of polyethylene terephthalate to high-value chemicals by carbonate-interchange deconstruction

Condensation thermoplastics have become ubiquitous. The emergence of chemical upcycling could transform them into valuable feedstocks for chemical manufacturing at their end-of-life. However, current solvolysis processes suffer equilibrium limitations due to the liberation of reactive byproducts. We report a carbonate interchange deconstruction (CID) methodology for poly(ethylene terephthalate) (PET), where carbonates act as both latent nucleophiles and byproduct sequestering agents. High product selectivity (>95%) is achieved regardless of the targeted terephthalate product, originating from removal of ethylene glycol from the reaction equilibrium via its conversion into various oligoethers. CID is robust to the impurities present in post-consumer waste plastics and significantly reduces solvent demand, with just 10 mL of dimethyl carbonate successfully converting ca. 5 g of mixed PET waste into highly pure dimethyl terephthalate in excellent isolated yield (92%). CID opens a new upcycling paradigm wherein CO2, embedded in carbonates, is leveraged to choreograph the selectivity of an otherwise equilibrium-controlled polymer upcycling process.

Galan, Nick [ORNL]↗
DOE OSTI2022

Proximity Effects and Topological Spin Currents in van der Waals Heterostructures (Final Report)

The major goal of this grant has been to study spin-polarized topological edge states. The original proposal was focused specifically on those of the quantum anomalous Hall (QAH) effect, which was proposed to be realizable via a (simultaneous) magnetic and spin-orbit proximity effect in graphene. En route to realizing the QAH effect, the goal was also to study the newly-discovered 2D magnetic insulators, which have finally been isolated in the single-to-few atomic layers from compounds whose bulk properties have known since the 1970s, and the extent to which magnetic effects could be seen in graphene via proximity coupling. Since the original proposal, the scope of the work has expanded to include study of the topological edge states of the quantum spin Hall (QSH) effect and how they are modified by proximity effects and in twisted bilayers. The broader scientific context of the experiments in this proposal is to understand the physical mechanisms behind proximity effects in van der Waals heterostructures. Perhaps the ultimate scientific and technological goal of realizing topological states through proximity effects is the creation of Majorana zero modes in solid-state devices, which has been identified as a major priority in condensed-matter physics and quantum information because of the potential use of Majorana zero modes in topological quantum computing. Van der Waals materials offer advantages in this area because of the diversity of materials that can potentially be used and the unique device architectures that are possible using the van der Waals assembly techniques.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
NASA NTRS2017

High-Resolution IR Absorption Spectroscopy of Polycyclic Aromatic Hydrocarbons in the 3-micrometers Region: Role of Periphery

In this work we report on high-resolution IR absorption studies that provide a detailed view on how the peripheral structure of irregular polycyclic aromatic hydrocarbons (PAHs) affects the shape and position of their 3-micrometers absorption band. To this purpose we present mass-selected, high-resolution absorption spectra of cold and isolated phenanthrene, pyrene, benz[a]antracene, chrysene, triphenylene, and perylene molecules in the 2950-3150 per cm range. The experimental spectra are compared with standard harmonic calculations, and anharmonic calculations using a modified version of the SPECTRO program that incorporates a Fermi resonance treatment utilizing intensity redistribution. We show that the 3-micrometers region is dominated by the effects of anharmonicity, resulting in many more bands than would have been expected in a purely harmonic approximation. Importantly, we find that anharmonic spectra as calculated by SPECTRO are in good agreement with the experimental spectra. Together with previously reported high-resolution spectra of linear acenes, the present spectra provide us with an extensive dataset of spectra of PAHs with a varying number of aromatic rings, with geometries that range from open to highly-condensed structures, and featuring CH groups in all possible edge configurations. We discuss the astrophysical implications of the comparison of these spectra on the interpretation of the appearance of the aromatic infrared 3-micrometers band, and on features such as the two-component emission character of this band and the 3-micrometers emission plateau.

techniques: spectroscopic↗
NASA NTRS2003

Measurement of Characteristics of Micron Size Individual Dust Particles of Astrophysical Interest

A laboratory facility for levitating single isolated dust particles in an electrodynamic balance has been developed at NASA's Marshall Space Flight Center for conducting studies of the physical and optical properties of the analogs of interstellar and interplanetary dust grains of 0.2-20 micron size under controlled pressures/temperatures simulating astrophysical environments. We plan three classes of experiments using this facility: (1) Charge characteristics of micron size single dust grains: The photoelectric efficiencies, yields, and equilibrium potentials when exposed to UV radiation found from these measurements will provide much-needed photoelectric emission data for individual dust particles; (2) Infrared optical properties of dust particles: Specifically, we will determines the complex refractive indices, the extinction coefficients, the scattering phase functions, and the polarization properties of single dust grains of interest in interstellar environments, in the 1- 25 micron spectral region; (3) Condensation experiments to investigate the deposition of volatile gases on colder nucleated particles in dense interstellar clouds and lower planetary atmospheres: The measured data will permit determination of the sticking efficiencies of volatile gases of astrophysical interest. Brief descriptions of the experimental setup for the last two classes of experiments will be given. We will present results of measurements of photoelectric emission using 0.2-6.6 micron size silica particles exposed to UV radiation at 120-200 nm and also results of radiation pressure measurements using the same size silica particles and laser light at 5320 Angstrom.

Craven, P. D.↗
DOE OSTI2022

Micrometre-scale single-crystalline borophene on a square-lattice Cu(100) surface

Borophene, a crystalline monolayer boron sheet, is a new two-dimensional (2D) quantum material, predicted to feature tunable structure, intriguing physics and to find applications in flexible electronics, energy storage and catalysis. Nanoscale borophene flakes have been synthesized on noble-metal surfaces, but for device fabrication, one needs large single-crystal domains. In this work, we report the synthesis of borophene on a square lattice Cu(100) surface and show that incommensurate coordinations could reduce the borophene-substrate interactions and alter the borophene structures in interesting ways. Micrometer-scale single-crystal domains can form as isolated faceted islands or merge together to achieve full monolayer coverage. We have discovered a new crystal structure of borophene, with ten boron atoms and two hexagonal vacancies in the unit cell. First-principle calculations indicate that charge transfer rather than covalent bonding binds 2D boron to the copper surface, and confirm its integrity and uniformity The electronic band structure features multiple anisotropic tilted Dirac cones, heralding emergent quantum fermions.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2024

Chemical Design of Spin Frustration to Realize Topological Spin Glasses

Patterning spins to generate collective behavior is at the core of condensed matter physics. Physicists develop techniques, including the fabrication of magnetic nanostructures and precision layering of materials specifically to engender frustrated lattices. As chemists, we can access such exotic materials through targeted chemical synthesis and create new lattice types by chemical design. Here, in this study, we introduce a new approach to induce magnetic frustration on a modified honeycomb lattice through a competition of alternating antiferromagnetic (AFM) and ferromagnetic (FM) nearest-neighbor interactions. By subtly modulating these two types of interactions through facile synthetic modifications, we created two systems: (1) a topological spin glass and (2) a frustrated spin-canted magnet with low-temperature exchange bias. To design this unconventional magnetic lattice, we used a metal–organic framework (MOF) platform, Ni 3 (pymca) 3 X 3 (NipymcaX where pymca = pyrimidine-2-carboxylato and X = Cl, Br). We isolated two MOFs, NipymcaCl and NipymcaBr, featuring canted Ni 2+ -based moments. Despite this similarity, differences in the single-ion anisotropies of the Ni 2+ spins result in distinct magnetic properties for each material. NipymcaCl is a topological spin glass, while NipymcaBr is a rare frustrated magnet with low-temperature exchange bias. Density functional theory calculations and Monte Carlo simulations on the NipymcaX lattice support the presence of magnetic frustration as a result of alternating AFM and FM interactions. Our calculations enabled us to determine the ground-state spin configuration and the distribution of spin–spin correlations relative to paradigmatic kagomé and triangular lattices. This modified honeycomb lattice is similar to the electronic Kekulé-O phase in graphene and provides a highly tunable platform to realize unconventional spin physics.

Exchange bias↗
DOE OSTI2022

Nonsymmorphic symmetry-protected band crossings in a square-net metal PtPb 4

Topological semimetals with symmetry-protected band crossings have emerged as a rich landscape to explore intriguing electronic phenomena. Nonsymmorphic symmetries in particular have been shown to play an important role in protecting the crossings along a line (rather than a point) in momentum space. Here we report experimental and theoretical evidence for Dirac nodal line crossings along the Brillouin zone boundaries in PtPb 4 , arising from the nonsymmorphic symmetry of its crystal structure. Interestingly, while the nodal lines would remain gapless in the absence of spin–orbit coupling (SOC), the SOC, in this case, plays a detrimental role to topology by lifting the band degeneracy everywhere except at a set of isolated points. Nevertheless, the nodal line is observed to have a bandwidth much smaller than that found in density functional theory (DFT). Our findings reveal PtPb 4 to be a material system with narrow crossings approximately protected by nonsymmorphic crystalline symmetries.

36 MATERIALS SCIENCE↗
DOE OSTI2022

Nonequilibrium DMFT + CPA for correlated disordered systems

We present a solution for the nonequilibrium dynamics of an interacting disordered system. The approach adapts the combination of the equilibrium dynamical mean-field theory and the equilibrium coherent potential approximation methods to the nonequilibrium many-body formalism, using the Kadanoff-Baym-Keldysh complex time contour, for the dynamics of interacting disordered systems away from equilibrium. We use our time domain solution to obtain the equilibrium density of states of the disordered interacting system described by the Anderson-Hubbard model, bypassing the necessity for the cumbersome analytical continuation process. We further apply the nonequilibrium solution to the interaction quench problem for an isolated disordered system. Here, the interaction is abruptly changed from zero (noninteracting system) to another constant (finite) value at which it is subsequently kept. We observe via the time dependence of the potential, kinetic, and total energies the effect of disorder on the relaxation of the system as a function of final interaction strength. Finally, the real-time approach has the potential to shed light on the fundamental role of disorder in the nonequilibrium dynamics of interacting quantum systems.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2023

Whither the genus Caldicellulosiruptor and the order Thermoanaerobacterales: phylogeny, taxonomy, ecology, and phenotype

The order Thermoanaerobacterales currently consists of fermentative anaerobic bacteria, including the genus Caldicellulosiruptor. Caldicellulosiruptor are represented by thirteen species; all, but one, have closed genome sequences. Interest in these extreme thermophiles has been motivated not only by their high optimal growth temperatures (≥70°C), but also by their ability to hydrolyze polysaccharides including, for some species, both xylan and microcrystalline cellulose. Caldicellulosiruptor species have been isolated from geographically diverse thermal terrestrial environments located in New Zealand, China, Russia, Iceland and North America. Evidence of their presence in other terrestrial locations is apparent from metagenomic signatures, including volcanic ash in permafrost. Here, phylogeny and taxonomy of the genus Caldicellulosiruptor was re-examined in light of new genome sequences. Based on genome analysis of 15 strains, a new order, Caldicellulosiruptorales, is proposed containing the family Caldicellulosiruptoraceae, consisting of two genera, Caldicellulosiruptor and Anaerocellum. Furthermore, the order Thermoanaerobacterales also was re-assessed, using 91 genome-sequenced strains, and should now include the family Thermoanaerobacteraceae containing the genera Thermoanaerobacter, Thermoanaerobacterium, Caldanaerobacter, the family Caldanaerobiaceae containing the genus Caldanaerobius, and the family Calorimonaceae containing the genus Calorimonas. A main outcome of ANI/AAI analysis indicates the need to reclassify several previously designated species in the Thermoanaerobacterales and Caldicellulosiruptorales by condensing them into strains of single species. Comparative genomics of carbohydrate-active enzyme inventories suggested differentiating phenotypic features, even among strains of the same species, reflecting available nutrients and ecological roles in their native biotopes.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2021

Bioinformatic and Mechanistic Analysis of the Palmerolide PKS-NRPS Biosynthetic Pathway From the Microbiome of an Antarctic Ascidian

Complex interactions exist between microbiomes and their hosts. Increasingly, defensive metabolites that have been attributed to host biosynthetic capability are now being recognized as products of host-associated microbes. These unique metabolites often have bioactivity targets in human disease and can be purposed as pharmaceuticals. Polyketides are a complex family of natural products that often serve as defensive metabolites for competitive or pro-survival purposes for the producing organism, while demonstrating bioactivity in human diseases as cholesterol lowering agents, anti-infectives, and anti-tumor agents. Marine invertebrates and microbes are a rich source of polyketides. Palmerolide A, a polyketide isolated from the Antarctic ascidian Synoicum adareanum, is a vacuolar-ATPase inhibitor with potent bioactivity against melanoma cell lines. The biosynthetic gene clusters (BGCs) responsible for production of secondary metabolites are encoded in the genomes of the producers as discrete genomic elements. A candidate palmerolide BGC was identified from a S. adareanum microbiome-metagenome based on a high degree of congruence with a chemical structure-based retrobiosynthetic prediction. Protein family homology analysis, conserved domain searches, active site and motif identification were used to identify and propose the function of the ~75 kbp trans-acyltransferase (AT) polyketide synthase-non-ribosomal synthase (PKS-NRPS) domains responsible for the stepwise synthesis of palmerolide A. Though PKS systems often act in a predictable co-linear sequence, this BGC includes multiple trans-acting enzymatic domains, a non-canonical condensation termination domain, a bacterial luciferase-like monooxygenase (LLM), and is found in multiple copies within the metagenome-assembled genome (MAG). Detailed inspection of the five highly similar pal BGC copies suggests the potential for biosynthesis of other members of the palmerolide chemical family. This is the first delineation of a biosynthetic gene cluster from an Antarctic microbial species, recently proposed as Candidatus Synoicihabitans palmerolidicus. These findings have relevance for fundamental knowledge of PKS combinatorial biosynthesis and could enhance drug development efforts of palmerolide A through heterologous gene expression.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗