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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 109 records · Page 6
All sourcesNASA NTRSDOE OSTI
DOE OSTI2026

Biochemical characterization of xyloglucan galactosyltransferases MUR3 and XLT2 from Spirodela polyrhiza

Glycosyltransferases (GTs) are the primary enzymes responsible for the biosynthesis of the complex polysaccharides in plant cell walls. Given the important role of GTs in plants, it is necessary to undertake their functional characterization to better understand plant cell wall synthesis pathways to develop improved feedstocks for efficient conversion into fuels and products to support the emerging bioeconomy. The GT47 family in plants represents a unique target for characterization due to the substantial diversity of donor and acceptor substrates observed within a single family. Here, we have carried out the biochemical characterization of MUR3 and XLT2 orthologs from the aquatic monocot Spirodela polyrhiza. Our findings support existing genetic and phylogenetic data classifying these enzymes as regio-specific galactosyltransferases involved in xyloglucan (XyG) sidechain biosynthesis. In addition, we have identified novel characteristics for both enzymes, such as in vitro arabinopyranosyltransferase activity and distinctiveness in xyloglucan reducing end specificity.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2022

Dynamics of pectic homogalacturonan in cellular morphogenesis and adhesion, wall integrity sensing and plant development

Homogalacturonan (HG) is the most abundant pectin subtype in plant cell walls. Although it is a linear homopolymer, its modification states allow for complex molecular encoding. HG metabolism affects its structure, chemical properties, mobility and binding capacity, allowing it to interact dynamically with other polymers during wall assembly and remodelling and to facilitate anisotropic cell growth, cell adhesion and separation, and organ morphogenesis. HGs have also recently been found to function as signalling molecules that transmit information about wall integrity to the cell. Here we highlight recent advances in our understanding of the dual functions of HG as a dynamic structural component of the cell wall and an initiator of intrinsic and environmental signalling. Here, we also predict how HG might interconnect the cell wall, plasma membrane and intracellular components with transcriptional networks to regulate plant growth and development.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2022

On the equivalence of nonequilibrium and equilibrium measurements of slip in molecular dynamics simulations

Here, we show that nonequilibrium and equilibrium measurements of slip are consistent, provided the hydrodynamic wall location associated with the equilibrium measurement is properly taken into account. The latter is a strong function of the fluid state and wall-fluid interaction and cannot be neglected as it typically has been. Our results are based on an alternative approach for calculating the hydrodynamic wall location which alleviates most of the difficulties associated with its calculation via a Green-Kubo integral that appear to have contributed to its neglect. Extensive molecular dynamics simulations are used to validate our approach including a model for calculating the slip length that does not involve a Green-Kubo integral.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2020

Physics-guided machine learning approaches to predict the ideal stability properties of fusion plasmas

One of the biggest challenges to achieve the goal of producing fusion energy in tokamak devices is the necessity of avoiding disruptions of the plasma current due to instabilities. The disruption event characterization and forecasting (DECAF) framework has been developed in this purpose, integrating physics models of many causal events that can lead to a disruption. Two different machine learning approaches are proposed to improve the ideal magnetohydrodynamic (MHD) no-wall limit component of the kinetic stability model included in DECAF. First, a random forest regressor (RFR), was adopted to reproduce the DCON computed change in plasma potential energy without wall effects for a large database of equilibria from the national spherical torus experiment (NSTX). This tree-based method provides an analysis of the importance of each input feature, giving an insight into the underlying physics phenomena. Secondly, a fully-connected neural network has been trained on sets of calculations with the DCON code, to get an improved closed form equation of the no-wall β limit as a function of the relevant plasma parameters indicated by the RFR. The neural network has been guided by physics theory of ideal MHD in its extension outside the domain of the NSTX experimental data. The estimated value has been incorporated into the DECAF kinetic stability model and tested against a set of experimentally stable and unstable discharges. Moreover, the neural network results were used to simulate a real-time stability assessment using only quantities available in real-time. Finally, the portability of the model was investigated, showing encouraging results by testing the NSTX-trained algorithm on the mega ampere spherical tokamak (MAST).

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2022

One fold, many functions—M23 family of peptidoglycan hydrolases

Bacterial cell walls are the guards of cell integrity. They are composed of peptidoglycan that provides rigidity to sustain internal turgor and ensures isolation from the external environment. In addition, they harbor the enzymatic machinery to secure cell wall modulations needed throughout the bacterial lifespan. The main players in this process are peptidoglycan hydrolases, a large group of enzymes with diverse specificities and different mechanisms of action. They are commonly, but not exclusively, found in prokaryotes. Although in most cases, these enzymes share the same molecular function, namely peptidoglycan hydrolysis, they are leveraged to perform a variety of physiological roles. A well-investigated family of peptidoglycan hydrolases is M23 peptidases, which display a very conserved fold, but their spectrum of lytic action is broad and includes both Gram- positive and Gram- negative bacteria. In this review, we summarize the structural, biochemical, and functional studies concerning the M23 family of peptidases based on literature and complement this knowledge by performing large-scale analyses of available protein sequences. This review has led us to gain new insight into the role of surface charge in the activity of this group of enzymes. We present relevant conclusions drawn from the analysis of available structures and indicate the main structural features that play a crucial role in specificity determination and mechanisms of latency. Our work systematizes the knowledge of the M23 family enzymes in the context of their unique antimicrobial potential against drug-resistant pathogens and presents possibilities to modulate and engineer their features to develop perfect antibacterial weapons.

Razew, Alicja↗
DOE OSTI2024

Particle-wall heat transfer in narrow-channel bubbling fluidized beds for thermal energy storage

Robust metal oxide particles can provide low-cost and stable thermal energy storage (TES) to temperatures up to 1200 °C or higher. The transfer of heat into and out of the particles in cost-effective high-temperature particle heat exchangers remains a principal challenge to implementing particle-based TES. The present work expands on prior studies of particle-wall heat transfer in narrow-channel fluidized beds operated in the bubbling fluidization regime. Batch-mode experiments with various oxide particles over a range of temperatures and airflow rates indicate that particle-wall heat transfer increases with higher bed temperature and decreasing particle size. Measured particle-wall heat transfer coefficients in a 12 mm deep channel are fit to a Nusselt number correlation proportional to a non-monotonic function of excess fluidization velocity. Particle-wall heat transfer coefficients rise rapidly with excess fluidization velocities until reaching a maximum at intermediate air velocities due to a trade-off between enhanced transverse particle mixing and decreasing particle volume fraction with increased fluidization velocity. The heat transfer coefficient reaches a maximum of ≈ 400% of values without fluidization for oxide particles ranging in diameter d p from 159 to 408 μm. For the smallest particles tested, composed of olivine sand, particle-wall heat transfer coefficients peak above 1100 Wm –2 K –1 at 450 °C. 100-h tests at 500 °C and near-optimal heat transfer fluidization velocities indicated minimal wall wear or oxide scaling. Furthermore, high particle-wall heat transfer coefficients suggest narrow channel fluidized beds as a potential pathway for reducing the required surface area and cost of high-temperature particle heat exchangers, as needed in large-scale thermal energy storage applications.

14 SOLAR ENERGY↗
DOE OSTI2023

Topological features in the ferromagnetic Weyl semimetal CeAlSi: Role of domain walls

In the ferromagnetic (FM) Weyl semimetal CeAlSi both space-inversion and time-reversal symmetries are broken. Our quantum oscillation (QO) data indicate that the FM ordering modifies the Fermi-surface topology and also leads to an unusual drop in the QO amplitude. In the FM phase, we find a pressure-induced suppression of the anomalous and the loop Hall effects. This cannot be explained based on the electronic band structure or magnetic structure, both of which are nearly pressure independent. Instead, we show that a simplified model describing the scattering of Weyl fermions off FM domain walls can potentially explain the observed topological features. Our study highlights the importance of domain walls for understanding transport in FM Weyl semimetals.

36 MATERIALS SCIENCE↗
DOE OSTI2021

Phenotypic effects of changes in the FTVTxK region of an Arabidopsis secondary wall cellulose synthase compared with results from analogous mutations in other isoforms

Abstract Understanding protein structure and function relationships in cellulose synthase (CesA), including divergent isomers, is an important goal. Here, we report results from mutant complementation assays that tested the ability of sequence variants of AtCesA7, a secondary wall CesA of Arabidopsis thaliana , to rescue the collapsed vessels, short stems, and low cellulose content of the irx3‐1 AtCesA7 null mutant. We tested a catalytic null mutation and seven missense or small domain changes in and near the AtCesA7 FTVTSK motif, which lies near the catalytic domain and may, analogously to bacterial CesA, exist within a substrate “gating loop.” A low‐to‐high gradient of rescue occurred, and even inactive AtCesA7 had a small positive effect on stem cellulose content but not stem elongation. Overall, secondary wall cellulose content and stem length were moderately correlated, but the results were consistent with threshold amounts of cellulose supporting particular developmental processes. Vibrational sum frequency generation microscopy allowed tissue‐specific analysis of cellulose content in stem xylem and interfascicular fibers, revealing subtle differences between selected genotypes that correlated with the extent of rescue of the collapsing xylem phenotype. Similar tests on PpCesA5 from the moss Physcomitrium (formerly Physcomitrella ) patens helped us to synergize the AtCesA7 results with prior results on AtCesA1 and PpCesA5. The cumulative results show that the FTVTxK region is important for the function of an angiosperm secondary wall CesA as well as widely divergent primary wall CesAs, while differences in complementation results between isomers may reflect functional differences that can be explored in further work.

Burris, Jason N.↗
DOE OSTI2025

Molecular Insights Into the Ionic Assembly of Poly-Galacturonic Acid Oligomers - Impact of Charge, Ionic Radius, and Polymer Functionalization

Pectin, a major class of matrix polysaccharides present in plant cell walls (PCW), contains widespread anionic saccharides that cross-link in the presence of cations. It modulates important functions such as cell-cell adhesion and determines the PCW's biomechanical properties. It is known that mono-, di-, and tri-valent cations facilitate cross-linking; however, significant knowledge gaps remain in understanding the structure and mechanism of pectin cross-linking. In this study, replica-exchange molecular dynamics (REMD) simulations were employed to elucidate the role of ionic charge, ionic radii, and functional groups on the cross-linking of homogalacturonan (HG), the most abundant pectin molecule. Our enhanced sampling approach in fully solvated environments suggests more effective cross-linking with higher-valent and smaller ions, and that the "zipper" conformation is more favorable than the prevalent "egg-box" conformation. These findings advance our fundamental understanding of pectin matrix structure in PCWs and provide a solid foundation to probe structure-property relationships in pectic polysaccharides.

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

Cynipid wasps systematically reprogram host metabolism and restructure cell walls in developing galls

Many insects have evolved the ability to manipulate plant growth to generate extraordinary structures called galls, in which insect larva can develop while being sheltered and feeding on the plant. In particular, cynipid (Hymenoptera: Cynipidae) wasps have evolved to form morphologically complex galls and generate an astonishing array of gall shapes, colors, and sizes. However, the biochemical basis underlying these remarkable cellular and developmental transformations remains poorly understood. A key determinant in plant cellular development is cell wall deposition that dictates the physical form and physiological function of newly developing cells, tissues, and organs. However, it is unclear to what degree cell walls are restructured to initiate and support the formation of new gall tissue. Here, we characterize the molecular alterations underlying gall development using a combination of metabolomic, histological, and biochemical techniques to elucidate how valley oak (Quercus lobata) leaf cells are reprogrammed to form galls. Strikingly, gall development involves an exceptionally coordinated spatial deposition of lignin and xylan to form de novo gall vasculature. Our results highlight how cynipid wasps can radically change the metabolite profile and restructure the cell wall to enable the formation of galls, providing insights into the mechanism of gall induction and the extent to which plants can be entirely reprogrammed to form unique structures and organs.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2020

Mesoscopic structure of mixed type domain walls in multiaxial ferroelectrics

The structure of a 180° uncharged rotational domain wall in a multiaxial ferroelectric film is studied in the framework of an analytical Landau-Ginzburg-Devonshire (LGD) approach. Finite element modeling (FEM) is used to solve numerically the system of the coupled nonlinear Euler-Lagrange (EL) second-order differential equations for two components of polarization. We show that the structure of the domain wall and corresponding metastable or stable phase of the film are controlled by a single parameter—the dimensionless ferroelectric anisotropy factor μ. We fitted the static profile of a solitary domain wall, calculated by FEM, with kinklike functions for polarization components, and extracted the five μ-dependent parameters from the fitting to FEM curves. The surprisingly high accuracy of the fitting results for two polarization components in the entire μ range allows us to conclude that the analytical functions, which are trial functions in the direct variational method, can be treated as a high-accuracy variational solution of the static EL equations. We further derive exact two-component analytical solutions of the static EL equations for a polydomain 180° domain structure in a multiaxial ferroelectric film. Using these, we derive analytical expressions for the system free energy and analyze its dependence on the film thickness and boundary conditions at the film surfaces. The single-domain state is ground for zero polarization derivative at the surfaces, while the polydomain states minimize the system energy for zero polarization at the surfaces. Counterintuitively, the energy of the polydomain states split into two levels, “0” and “1,” for zero polarization at the surfaces, and each of the levels contains a large number of close-energy sublevels, whose structure is characterized by a different number and type of domain walls. The analytical solutions can become a useful tool for Bayesian analysis of high-resolution scanning transmission electron microscopy images in ferroelectric films.

36 MATERIALS SCIENCE↗
DOE OSTI2026

Gram-positive bacterial cell wall components inhibit herpes simplex virus infection

The role of the mucosal microbiome in viral infections remains unclear. Genital herpes, caused by herpes simplex virus 1 and 2 (HSV-1 and HSV-2), is among the most prevalent sexually transmitted infections worldwide. Despite evidence linking vaginal Lactobacillus to protection against sexually transmitted viruses, the specific microbial components and mechanisms that mediate this defense are not well understood. Here, we show that multiple cell wall components from diverse gram-positive bacteria, including lactobacilli, inhibit HSV-1 and HSV-2 infection in cells and in a mouse model of genital herpes infection. Peptidoglycan (PG) and lipoteichoic acid (LTA), both major components of the gram-positive bacterial cell wall, significantly reduced HSV infectivity in vitro and improved survival and disease outcomes in mice. We further showed that Lactobacillus crispatus surface layer proteins SlpA and SlpB bind HSV-1 and inhibit infection. Antiviral effects of cell wall components were dose-dependent, relied on intact PG structure, and, in the case of PG and LTA, were independent of TLR2-mediated host signaling. Collectively, our findings identify a species-independent antiviral function for gram-positive bacterial cell wall components against HSV and suggest that the composition of the mucosal microbiome may play an underappreciated role in suppressing mucosal herpes infection in humans.

Adams↗
DOE OSTI2021

Revising the Role of Cortical Cytoskeleton during Secretion: Actin and Myosin XI Function in Vesicle Tethering

In plants, secretion of cell wall components and membrane proteins plays a fundamental role in growth and development as well as survival in diverse environments. Exocytosis, as the last step of the secretory trafficking pathway, is a highly ordered and precisely controlled process involving tethering, docking, and fusion of vesicles at the plasma membrane (PM) for cargo delivery. Although the exocytic process and machinery are well characterized in yeast and animal models, the molecular players and specific molecular events that underpin late stages of exocytosis in plant cells remain largely unknown. Here, by using the delivery of functional, fluorescent-tagged cellulose synthase (CESA) complexes (CSCs) to the PM as a model system for secretion, as well as single-particle tracking in living cells, we describe a quantitative approach for measuring the frequency of vesicle tethering events. Genetic and pharmacological inhibition of cytoskeletal function, reveal that the initial vesicle tethering step of exocytosis is dependent on actin and myosin XI. In contrast, treatments with the microtubule inhibitor, oryzalin, did not significantly affect vesicle tethering or fusion during CSC exocytosis but caused a minor increase in transient or aborted tethering events. With data from this new quantitative approach and improved spatiotemporal resolution of single particle events during secretion, we generate a revised model for the role of the cortical cytoskeleton in CSC trafficking.

Zhang, Weiwei↗
DOE OSTI2020

Domain Dynamics under Ultrafast Electric-Field Pulses

Exploring the dynamic responses of a material is of importance to both understanding its fundamental physics at high frequencies and potential device applications. Here we develop a phase-field model for predicting the dynamics of ferroelectric materials and study the dynamic responses of ferroelectric domains and domain walls subjected to an ultrafast electric field pulse. We discover a transition of domain evolution mechanisms from pure domain growth at a relatively low field to combined nucleation and growth of domains at a high field. We derive analytical models for the two regimes which allow us to extract the effective mass and damping coefficient of ferroelectric domain walls. The exhibition of two regimes for the ferroelectric domain dynamics at low and high electric fields is expected to be a general phenomenon that would appear for ferroic domains under other ultrafast stimuli. Finally, the present work also offers a general framework for studying domain dynamics and obtaining fundamental properties of domain walls and thus for manipulating the dynamic functionalities of ferroelectric materials.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2020

A Glycan Array-Based Assay for the Identification and Characterization of Plant Glycosyltransferases

Growing plants with modified cell wall compositions is a promising strategy to improve resistance to pathogens, increase biomass digestibility, and tune other important properties. In order to alter biomass architecture, a detailed knowledge of cell wall structure and biosynthesis is a prerequisite. We report here a glycan array-based assay for the high-throughput identification and characterization of plant cell wall biosynthetic glycosyltransferases (GTs). We demonstrate that different heterologously expressed galactosyl-, fucosyl-, and xylosyltransferases can transfer azido-functionalized sugar nucleotide donors to selected synthetic plant cell wall oligosaccharides on the array and that the transferred monosaccharides can be visualized “on chip” by a 1,3-dipolar cycloaddition reaction with an alkynyl-modified dye. The opportunity to simultaneously screen thousands of combinations of putative GTs, nucleotide sugar donors, and oligosaccharide acceptors will dramatically accelerate plant cell wall biosynthesis research.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2025

Neutron irradiation & thermomechanical experiment (NITE) - design

For the reliable long-term operation of fusion power plants, it is crucial to understand and predict the lifetime of materials in use. These materials include all structural and functional materials utilized at the first wall, blanket, magnets, and shielding. The key challenge is, that the harsh environment including high heat fluxes, high thermal stress and stress cycling, neutron irradiation, and sputtering on such materials should not be viewed separately. Currently, the synergistic loads cannot be evaluated experimentally because of the lack of adequate facilities. The purpose of that work is to design a synergetic Neutron Irradiation and Thermomechanical Experiment (NITE) for fusion materials. This design will leverage the existing Advanced-Test-Reactor (ATR), a fission reactor at the Idaho National Laboratory. We also acknowledge that with existing fission reactors the exact fusion condition cannot be created, and the limitations are critically discussed. The combination of neutron irradiation with a high heat flux is the focus. This is realized with an irradiation capsule design that includes a TRISO fueled region inside the capsule to enable a steady-state heat flux on one side of the specimen. In conclusion, the experimental design modeling showed that steady-state heat fluxes of 2.4 MW/m 2 with a thermal gradient of above 250°C can be achieved in a 5 mm thick specimen.

70 - PLASMA PHYSICS AND FUSION TECHNOLOGY↗