Search NASA⌕ Search

SEARCH · Search NASA

Results for “Defect modelling”

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.

Quote a phrase for an exact phrase match. Source license links do not imply unrestricted reuse.

At least 1,801 records · Page 100
All sourcesNASA NTRSDOE OSTI
DOE OSTI2016

A Statistical Testing Approach for Quantifying Software Reliability; Application to an Example System

The U.S. Nuclear Regulatory Commission (NRC) encourages the use of probabilistic risk assessment (PRA) technology in all regulatory matters, to the extent supported by the state-of-the-art in PRA methods and data. Although much has been accomplished in the area of risk-informed regulation, risk assessment for digital systems has not been fully developed. The NRC established a plan for research on digital systems to identify and develop methods, analytical tools, and regulatory guidance for (1) including models of digital systems in the PRA's of nuclear power plants (NPPs), and, (2) incorporating digital systems in the NRC's risk-informed licensing and oversight activities. Under NRC's sponsorship, Brookhaven National Laboratory (BNL) explored approaches for addressing the failures of digital instrumentation and control (I and C) systems in the current NPP PRA framework. Specific areas investigated included PRA modeling digital hardware , development of a philosophical basis for defining software failure , and identification of desirable attributes of quantitative software reliability methods . Based on the earlier research, statistical testing is considered a promising method for quantifying software reliability. It is widely recognized that software failures are due to the triggering of pre-existing defects by the software's operational environment. Software defects can arise from errors made in user requirements or coding errors introduced during the developmental process. The software's operational environment includes factors such as the time history of digital system inputs, communication interfaces, the internal state of the digital system, and external conditions. Thus, software reliability is a function of both the number of pre-existing defects and the presence of a triggering condition caused by the manner in which the software is used. In this paper, we describe a statistical software-testing approach for quantifying software reliability and applied it to the loop-operating control system (LOCS) of an experimental loop of the Advanced Test Reactor (ATR) at Idaho National Laboratory (INL). The work involved collaboration between BNL and INL. The objectives of the study include: (1) Development of a statistical testing approach for estimating software failure probability on demand, the results of which are suitable for including in a probabilistic risk assessment (PRA); and, (2) Application of the approach to the LOCS to estimate its failure probability, and obtain insights into the feasibility, practicality, and usefulness of the estimation in models of digital systems for inclusion in nuclear power plants' PRAs. (authors)

22 GENERAL STUDIES OF NUCLEAR REACTORS↗
DOE OSTI2017

Intelligent Weld Manufacturing: Role of Integrated Computational Welding Engineering

A master welder uses his sensory perceptions to evaluate the process and connect them with his/her knowledge base to take the necessary corrective measures with his/her acquired skills to make a good weld. All these actions must take place in real time. Success depends on intuition and skills, and the procedure is labor-intensive and frequently unreliable. The solution is intelligent weld manufacturing. The ultimate goal of intelligent weld manufacturing would involve sensing and control of heat source position, weld temperature, weld penetration, defect formation and ultimately control of microstructure and properties. This involves a solution to a problem (welding) with many highly coupled and nonlinear variables. The trend is to use an emerging tool known as intelligent control. This approach enables the user to choose a desirable end factor such as properties, defect control, or productivity to derive the selection of process parameters such as current, voltage, or speed to provide for appropriate control of the process. Important elements of intelligent manufacturing are sensing and control theory and design, process modeling, and artificial intelligence. Significant progress has been made in all these areas. Integrated computational welding engineering (ICWE) is an emerging field that will aid in the realization of intelligent weld manufacturing. The paper will discuss the progress in process modeling, microstructure, properties, and process control and automation and the importance of ICWE. Also, control and automation strategies for friction stir welding will be discussed.

42 ENGINEERING↗
DOE OSTI2017

Estimating the reproductive number, total outbreak size, and reporting rates for Zika epidemics in South and Central America

As South and Central American countries prepare for increased birth defects from Zika virus outbreaks and plan for mitigation strategies to minimize ongoing and future outbreaks, understanding important characteristics of Zika outbreaks and how they vary across regions is a challenging and important problem. We developed a mathematical model for the 2015/2016 Zika virus outbreak dynamics in Colombia, El Salvador, and Suriname. We fit the model to publicly available data provided by the Pan American Health Organization, using Approximate Bayesian Computation to estimate parameter distributions and provide uncertainty quantification. The model indicated that a country-level analysis was not appropriate for Colombia. We then estimated the basic reproduction number to range between 4 and 6 for El Salvador and Suriname with a median of 4.3 and 5.3, respectively. We estimated the reporting rate to be around 16% in El Salvador and 18% in Suriname with estimated total outbreak sizes of 73,395 and 21,647 people, respectively. The uncertainty in parameter estimates highlights a need for research and data collection that will better constrain parameter ranges.

60 APPLIED LIFE SCIENCES↗
DOE OSTI2021

Atomic-scale Imaging of PGM-free Catalyst Active Sites by 30 keV 4D-STEM

Platinum group metal (PGM)-free catalysts have attracted a large amount of attention due to their potential for enabling low-cost, commercially viable hydrogen fuel cells and electrolyzers [1]. Degradation of cell performance remains a significant challenge, however, currently limiting implementation of devices that utilize PGM-free materials [2]. Controlling degradation in these materials requires a better understanding of the atomic structure of active sites, thought to be FeN4 structures within a graphitic carbon lattice, which would enable more accurate prediction of the associated degradation pathways. The exact structural arrangement of active sites in these materials is still debated since a range of structures have been computationally predicted and methods to directly validate these models are still needed [1,3-5].While scanning transmission electron microscopy (STEM) has provided initial glimpses into the nature of the proposed active sites, detailed evaluation of the structure of these sites is challenging since they involve defects, edges, and nitrogen dopants in the graphitic lattice, which are susceptible to beam damage [6,7]. Conventional STEM imaging and spectroscopy methods exacerbate this problem with dose-inefficiency or nonideal contrast characteristics for imaging light and heavy elements simultaneously. A method that minimizes damage while generating dose-efficient, easily-interpretable contrast for both light and heavy elements is therefore needed to facilitate imaging of sensitive active site atomic structure.Here, we demonstrate direct atomic-scale imaging of PGM-free catalyst active sites by low-voltage four-dimensional (4D)-STEM. To accomplish this, we pair a 30 keV aberration-corrected probe, which minimizes knock-on damage, with a fast pixelated detector that has optimal performance at low beam energies [8]. We show how this setup enables relatively simple center-of-mass (CoM) techniques [9,10] to produce images with an increased signal-to-noise ratio (SNR) and light-element contrast over conventional imaging modes, allowing the entire active site structure to be imaged at the atomic scale. Moreover, we show how electron ptychography [11,12] enables images with further improved characteristics to be obtained, for example by minimizing residual aberrations, which provides a more accurate structural representation. The increased understanding that these low-voltage 4D-STEM techniques will provide about the atomic structure of PGM-free active sites and their associated degradation pathways will facilitate rational design of next-generation materials, promoting development of low-cost hydrogen fuel cells, electrolyzers, and other energy conversion devices [13]. References:[1] U Martinez et al., Adv. Mater. 31 (2019), p. 1806545.[2] Y Shao et al., Adv. Mater. 31 (2019), p. 1807615.[3] J Kneebone et al., J. Phys. Chem. C 121, (2017), p.16283.[4] T Mineva et al., ACS Catal. 9 (2019), p. 9359.[5] J Li et al., Nat. Catal. 4 (2021), p. 10.[6] T Susi et al., ACS Nano 6 (2012), p. 8837.[7] P Zelenay and DJ Myers, US Department of Energy Hydrogen and Fuel Cells Program 2017 Annual Merit Review and Peer Evaluation Meeting, Washington, DC (2017).[8] H Ryll et al., J. Inst. 11 (2016), p. P04006.[9] K Müller et al., Nat. Commun. 5 (2014), p. 5653.[10] I Lazic et al., Ultramicroscopy 160 (2016), p. 265.[11] H Yang et al., Nat. Commun. 7 (2016), p. 12532.[12] Y Jiang et al., Nature 559 (2018), p. 343. [13] Research sponsored by the Hydrogen and Fuel Cell Technologies Office, Office of Energy Efficiency and Renewable Energy, US Department of Energy (DOE). Research was conducted at the Center for Nanophase Materials Sciences, which is a DOE Office of Science User Facility.

Zachman, Michael↗
DOE OSTI2016

In Situ 3D Imaging of Catalysis Induced Strain in Gold Nanoparticles

Multielectron transfer processes are crucially important in energy and biological science but require favorable catalysts to achieve fast kinetics. Nanostructuring catalysts can dramatically improve their properties, which can be difficult to understand due to strain- and size-dependent thermodynamics, the influence of defects, and substrate-dependent activities. Here, we report three-dimensional (3D) imaging of single gold nanoparticles during catalysis of ascorbic acid decomposition using Bragg coherent diffractive imaging (BCDI). Local strains were measured in single nanoparticles and modeled using reactive molecular dynamics (RMD) simulations and finite element analysis (FEA) simulations. RMD reveals the pathway for local strain generation in the gold lattice: chemisorption of hydroxyl ions. FEA reveals that the RMD results are transferable to the nanocrystal sizes studied in the experiment. Our study probes the strain-activity connection and opens a powerful avenue for theoretical and experimental studies of nanocrystal catalysis.

Ulvestad, Andrew↗
DOE OSTI2015

ER network homeostasis is critical for plant endosome streaming and endocytosis

Eukaryotic cells internalize cargo at the plasma membrane via endocytosis, a vital process that is accomplished through a complex network of endosomal organelles. In mammalian cells, the ER is in close association with endosomes and regulates their fission. Nonetheless, the physiological role of such interaction on endocytosis is yet unexplored. Here, we probed the existence of ER–endosome association in plant cells and assayed its physiological role in endocytosis. Through live-cell imaging and electron microscopy studies, we established that endosomes are extensively associated with the plant ER, supporting conservation of interaction between heterotypic organelles in evolutionarily distant kingdoms. Furthermore, by analyzing ER–endosome dynamics in genetic backgrounds with defects in ER structure and movement, we also established that the ER network integrity is necessary for homeostasis of the distribution and streaming of various endosome populations as well as for efficient endocytosis. These results support a novel model that endocytosis homeostasis depends on a spatiotemporal control of the endosome dynamics dictated by the ER membrane network.

Cell Biology↗
DOE OSTI2020

Theoretical insights into the surface physics and chemistry of redox-active oxides

Redox active oxides are ubiquitous in materials applications, including catalysis, photovoltaics, self-cleaning glasses, chemical sensors, and electronic components. Their utility derives from their unique ability to access multiple metal charge states within a finite energy window. However, this property also confounds our ability to study reducible oxides, because it leads to structural, compositional, and electronic complexities that elude simplistic models of materials structure and function. Oxygen vacancies play a critical role in shaping the functional properties of such oxides; most notably, they lead to mobile charge imbalances that impact surface processes at significant distances from the originating defect. Atomistic simulations are inherently equipped to illuminate these phenomena at a fundamental level; however, reducible oxides pose great challenges due to the high level of electron correlation needed to correctly describe them. Knowing how defects form, couple, propagate, agglomerate, or repel each other and influence the surface properties of reducible oxides is only now coming into the grasp of modern theory and simulation capabilities. This knowledge is also key to discovering and controlling emergent materials processes at nanometer scale and beyond. The manuscript was written with support of all three authors from U.S. Department of Energy (DOE), Office of Science, Office of Basic Energy Sciences, Division of Chemical Sciences, Geosciences, and Biosciences. Work by RR and VG was performed at Pacific Northwest National Laboratory (PNNL), which is a multi-program laboratory operated by Battelle for DOE under Contract DE AC05 76RL01830. AS was supported under Award DE-SC0007347.

Rousseau, Roger J.↗
DOE OSTI2016

Formation and annihilation of E4 centers in ZnO: Influence of hydrogen

Hydrothermally grown n-type ZnO bulk samples have been implanted with protons and deuterium ions to fluences in the range of 8 × 10{sup 10} to 8 × 10{sup 11 }cm{sup −2}. The implantations were performed at the temperature of 285 K, and the samples were then analyzed in-situ by deep level transient spectroscopy (DLTS) using a setup connected to the implanter beam line. The concentration of the so-called E4 center, having an apparent energy level at ∼0.57 eV below the conduction edge, is found to increase linearly with the ion fluence and the generation rate is proportional to the elastic energy deposition, as expected for a primary defect. Isothermal annealing of the E4 center at temperatures between 290 and 315 K reveals first-order kinetics with the activation energy of ∼0.6 eV. The annealing rate is strongly enhanced with increasing hydrogen fluence, and a model invoking migration of interstitial hydrogen and subsequent reaction with E4 exhibits close agreement with the experimental data. The rate of electron capture by E4 during the DLTS filling pulse depends on temperature, and it displays a thermal barrier of ∼0.15 eV. Most of these experimental results for E4 conform to the theoretically predicted properties of the oxygen vacancy (V{sub O}) and a tentative assignment of E4 to V{sub O} is made, corroborating previous suggestions in the literature. In particular, the 0.57 eV level is ascribed to the double donor state of V{sub O}.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2025

Thickness scaling and ferroelectric switching in wurtzite structure zinc magnesium oxide thin films

This study reports the thickness scaling of sputtered ferroelectric Zn 0.61 Mg 0.39 O (ZMO) thin films down to 43 nm. Encapsulated IrO 2 /ZMO/Ir capacitors exhibited switchable polarizations exceeding 50 μC cm −2 and coercive fields that increased from 3.9 to 4.4 MV cm −1 as the thickness decreased. Switching kinetics are best described by the simultaneous non-linear nucleation and the growth model. Bimodal switching is prevalent at low thicknesses, with the fastest switching times measured to be approximately 400 ns. Device encapsulation made ZMO switching kinetics more abrupt, potentially due to changes in the concentration of atmosphere-induced defects such as hydroxides. These results demonstrate stable ferroelectricity and sub-microsecond switching in sub-50 nm wurtzite ZMO, highlighting its potential as a low-voltage ferroelectric for integrated nonvolatile memory applications.

36 MATERIALS SCIENCE↗
DOE OSTI2017

Excess electrons at anatase TiO 2 surfaces and interfaces: insights from first principles simulations

TiO 2 is an important technological material with widespread applications in photocatalysis, photovoltaics and self-cleaning surfaces. Excess electrons from intrinsic defects, dopants and photoexcitation play a key role in the properties of TiO 2 that are relevant to its energy-related applications. The picture of excess and photoexcited electrons in TiO 2 is based on the polaron model, where the electron forms a localized state that is stabilized by an accompanying lattice distortion. Here, we focus on excess and photoexcited electrons in anatase, the TiO 2 polymorph most relevant to photocatalysis and solar energy conversion. For anatase, evidence of both small and large electron polarons has been reported in the literature. In addition, several studies have revealed a remarkable dependence of the photocatalytic activity of anatase on the crystal surface. After an overview of experimental studies, we briefly discuss recent progress in the theoretical description of polaronic states in TiO 2 , and finally present a more detailed account of our computational studies on the trapping and dynamics of excess electrons near the most common anatase surfaces and aqueous interfaces. The results of these studies provide a bridge between surface science experiments under vacuum conditions and observations of crystal-face-dependent photocatalysis on anatase, and support the idea that optimization of the ratio between different anatase facets can help enhance the photocatalytic activity of this material.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2024

Structural and mechanical properties of monolayer amorphous carbon and boron nitride

Amorphous materials exhibit various characteristics that are not featured by crystals and can sometimes be tuned by their degree of disorder (DOD). Here, we report results on the mechanical properties of monolayer amorphous carbon (MAC) and monolayer amorphous boron nitride (maBN) with different DOD. The pertinent structures are obtained by kinetic-Monte-Carlo (kMC) simulations using machine-learning potentials (MLP) with density-functional-theory (DFT)-level accuracy. An intuitive order parameter, namely the areal fraction F x occupied by crystallites within the continuous random network, is proposed to describe the DOD. We find that F x captures the essence of the DOD: Samples with the same F x but different sizes and arrangements of crystallites, obtained using two distinct kMC procedures, have virtually identical radial distributions functions as well as bond-length and bond-angle distributions. Furthermore, by simulating the fracture process with molecular dynamics, we found that the mechanical responses of MAC and maBN before fracture are mainly determined by F x and are insensitive to the sizes and specific arrangements and to some extent the numbers and area distributions of the crystallites. The behavior of cracks in the two materials is analyzed and found to mainly propagate in meandering paths in the CRN region and to be influenced by crystallites in distinct ways that toughen the material. Furthermore, the present results reveal the relation between structure and mechanical properties in amorphous monolayers and may provide a universal toughening strategy for 2D materials.

2-dimensional systems↗
DOE OSTI2020

$\mathcal{PT}$-Symmetric Topological Edge-Gain Effect

In this work, we demonstrate a non-Hermitian topological effect that is characterized by having complex eigenvalues only in the edge states of a topological material, despite the fact that the material is completely uniform. Such an effect can be constructed in any topological structure formed by two gapped subsystems, e.g., a quantum spin-Hall system, with a suitable non-Hermitian coupling between the spins. The resulting complex-eigenvalued edge state is robust against defects due to the topological protection. In photonics, such an effect can be used for the implementation of topological lasers, in which a uniform pumping provides gain only in the edge lasing state. Furthermore, such a topological lasing model is reciprocal and is thus compatible with standard photonic platforms.

42 ENGINEERING↗
DOE OSTI2026

Deflagration to Detonation Transition Update: XDDT Code Modularization

A legacy FORTRAN 77 implementation of the Baer–Nunziato two-phase mixture theory for deflagration-to-detonation transition (DDT) in reactive granular materials—hereafter the XDDT (eXplosive DDT) code—has been modularized to Fortran 90 with modular structure, external input files, and adaptive mesh capability. During validation, two code defects were identified and corrected: an inconsistency in the nodal solid pressure evaluation and a nonphysical burn-front tracking criterion. The ignition criterion was also corrected to use the granular surface temperature from the interface heat transfer model, matching the original Baer implementation. An initial attempt to validate against Figure 3 of the original Baer and Nunziato (1986) paper revealed that the code’s detonation velocity on a 201-node mesh (5.5 km/s) was approximately 21% below the expected Chapman–Jouguet value for 70% TMD HMX (∼7 km/s). Validation was redirected to the piston-driven DDT experiments of McAfee et al. (1989), Shot B-9036, for which well-characterized ionization-pin data are available. With the compaction-burn coefficient calibrated to 𝐶 𝛼 = 75, the XDDT code reproduces the DDT transition time to within 0.4% and produces a steady-state detonation velocity within 4% of the McAfee experimental value of 6.36 km/s. The burn model was generalized to support pressure-dependent exponents, enabling application to nitrocellulose-based ball propellants (TS3659) with a cube-root pressure dependence. Validation against the Sandusky/Baer PDC82 piston-impact experiment yielded a reactive wave velocity of 2.3–2.8 km/s, in good agreement with the experimental value of ∼2.2 km/s, and wave coalescence within 5% of the experimental timing. The mathematical model, input parameter requirements, and a roadmap for extending XDDT to PETN with an autocatalytic burn model are presented.

45 MILITARY TECHNOLOGY, WEAPONRY, AND NATIONAL DEF↗
DOE OSTI2024

CeO2 Nanoparticle Doping as a Probe of Active Site Speciation in the Catalytic Hydrolysis of Organophosphates

Organophosphate hydrolysis is important for degrading environmentally harmful compounds and recovering phosphate ions in biological molecules. CeO2 nanocrystals have been well-studied for dephosphorylation via hydrolysis owing to the accessible and tunable distribution of Ce3+ and Ce4+ ions. However, there remains uncertainty in the literature regarding which surface defect properties direct catalytic activity, such as the Ce3+/Ce4+ distribution, oxygen vacancies, faceting, and dopants, and to what degree they contribute to efficient hydrolysis. Trivalent (M3+) dopants serve as a tool for manipulating defects, including the concentration of Ce3+ and oxygen vacancies, thereby influencing the hydrolytic activity of CeO2. Herein, trivalent metal ions (M = Y3+, Cr3+, In3+, and Gd3+) were employed to modulate the active sites on the CeO2 nanocrystal surface, and the effects of each metal dopant on the cerium oxide active sites for organophosphate hydrolysis were investigated. M-doped CeO2 nanoparticles were synthesized via hydrothermal methods, followed by annealing to remove ligands and prime the nanocrystal surface for catalysis. Catalytic performance was evaluated using dimethyl-p¬-nitrophenyl phosphate (DMNP) as a model organophosphate substrate, with degradation monitored over time using UV-visible absorption spectroscopy. Powder X-ray diffraction (PXRD), X-ray photoelectron spectroscopy (XPS), and Raman spectroscopy revealed successful doping of CeO2 in all cases, albeit with distinctive characteristics demonstrating how M3+ dopants affect catalysis. We show that CeO2 exhibits high sensitivity to dopants that generate lattice strain, Ce3+ ions, and oxygen vacancy defects. Consequently, achieving high catalytic efficiency within CeO2 requires a balanced active site ensemble, wherein defects are maintained at optimal concentrations and distributions on the nanocrystal surface.

Miura-Stempel, Emily L.↗
DOE OSTI2016

Assessment of the Analysis Capability for Core-wide PWR Pellet-Clad Interaction (PCI) Screening

The Level 1 Milestone, L1:CASL.P13.03, “Assess the analysis capability for core-wide PWR Pellet-Clad Interaction (PCI) screening and demonstrate detailed 3-D analysis on selected sub-region.”, has been completed by the Fuels, Materials and Chemistry and Physics Integration focus areas of CASL. This report illustrates the application of VERA simulation to PWR core-wide PCI screening, with emphasis on the multi-dimensional analysis capabilities of BISON fuel performance code. The VERA codes utilized in this effort are: the fuel performance code BISON and the VERA-CS sub-element, which combines the neutron transport code MPACT and the thermal-hydraulics code COBRA-TF (CTF). The target reactor for this work is Watts Bar Unit 1, Cycles 6 and 7, selected on the basis that PCI failures had occurred during power start-up in both cycles, despite the moderate power levels, which offered an interesting test of the code’s veracity and a particularly challenging condition for this Milestone’s assessment. The analysis began by performing BISON-IN-VERA, i.e. VERA-CS + BISON, quarter-core depletion calculations, from which limiting assemblies and limiting fuel rods were selected using a four-parameter selection criterion: high power, high temperature, small gap thickness and high cladding hoop stress. The cladding material being Westinghouse Zirlo, the analysis utilized a new material model developed for this cladding by CASL’s FMC team using open literature sources. The VERA-CS + BISON analysis resulted in identifying 51 limiting rods as candidates for more detailed PCI analysis using stand-alone BISON, employing local 2D and 3D geometric models. This local-effects BISON analysis provided detailed PCI failure assessment, considering the impact of power histories on the two potential sources of PCI failure: the classical SCC-PCI and the missing pellet surface geometry MPS-PCI. The 51-rod analyses of Watts Bar Unit 1 cycle 6 and 7 revealed that the classical SCC-PCI stress levels were well below the failure threshold determined in a previous CASL study, which implicated the other mode of failure, namely MPS-PCI. Considering MPS defects to be the root cause for the failure, the local-effects calculations was repeated using MPS defect sizes equal to and larger than Westinghouse quality assurance standards. Initial results of this new analysis showed a significant increase in the cladding stress, indicating that an MPS may have been present in cycle 6 and 7 for the failure to occur. In order to determine the size of MPS needed for cycle 6 and 7 rods to fail, a sensitivity study using 2-D and 3-D models was performed. The results showed cladding hoop stresses, while remaining below the failure level for an MPS of equal size to the acceptance standard, continued to increase as the size of the MPS increased. This report has demonstrated the use of BISON, in consort with VERA’s simulation methodology, for core-wide PCI failure screening capability. Utilizing this demonstration, and emulating the PCI margin analysis methodology developed in the EPRI PCI guidelines, BISON-IN-VERA simulation can be used very effectively to develop core power histories to minimize PCI failure potential.

11 NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗
DOE OSTI2022

Atomistic modeling of tensile deformation and fracture of carbon fibers: Nanoscale stress redistribution, effect of local structural characteristics and nanovoids

The mechanisms of tensile deformation and fracture of carbon fibers are investigated in large-scale molecular dynamics simulations. The simulations performed for computational samples with different structural characteristics enable analysis of the structural sensitivity of the mechanical properties. It is found that the carbon fiber nanostructure can be represented by a fine (nanoscale) mixture of stiff and soft regions. Despite the nanoscale structural heterogeneity of the computational fibers, their fracture strain and tensile strength exceed the experimental values by almost an order of magnitude. Here, this observation is explained by the ability of the carbon fiber nanostructure, largely consisting of curved and folded layers of turbostratic carbon, to exhibit continuous nanoscale load redistribution during the deformation. The transient, fluid nature of a percolating cluster of stress-holding structural elements prevents stress localization at the early stage of the deformation and enables the fiber nanostructure to adapt to the increasing load. Overall, the results of the simulations suggest that the design of advanced carbon fiber manufacturing and post-processing methods focused on the elimination of critical mesoscopic structural defects (internal voids, foreign inclusions, and surface flaws) can yield a substantial increase in the strength and fracture strain of carbon fibers.

36 MATERIALS SCIENCE↗
DOE OSTI2017

VANGL2 interacts with integrin αv to regulate matrix metalloproteinase activity and cell adhesion to the extracellular matrix

Highlights: • VANGL2 regulates cell adhesion to ECM proteins. • VANGL2 function influences cell surface integrin αvβ3 expression. • Inhibition of MMP activity rescues the adhesion defect in VANGL2 knockdown cells. • Integrin αv is required for VANGL2-dependent MMP2 activation. • VANGL2 binds integrin αvβ3. Planar cell polarity (PCP) proteins are implicated in a variety of morphogenetic processes including embryonic cell migration and potentially cancer progression. During zebrafish gastrulation, the transmembrane protein Vang-like 2 (VANGL2) is required for PCP and directed cell migration. These cell behaviors occur in the context of a fibrillar extracellular matrix (ECM). While it is thought that interactions with the ECM regulate cell migration, it is unclear how PCP proteins such as VANGL2 influence these events. Using an in vitro cell culture model system, we previously showed that human VANGL2 negatively regulates membrane type-1 matrix metalloproteinase (MMP14) and activation of secreted matrix metalloproteinase 2 (MMP2). Here, we investigated the functional relationship between VANGL2, integrin αvβ3, and MMP2 activation. We provide evidence that VANGL2 regulates cell surface integrin αvβ3 expression and adhesion to fibronectin, laminin, and vitronectin. Inhibition of MMP14/MMP2 activity suppressed the cell adhesion defect in VANGL2 knockdown cells. Furthermore, our data show that MMP14 and integrin αv are required for increased proteolysis by VANGL2 knockdown cells. Lastly, we have identified integrin αvβ3 as a novel VANGL2 binding partner. Together, these findings begin to dissect the molecular underpinnings of how VANGL2 regulates MMP activity and cell adhesion to the ECM.

60 APPLIED LIFE SCIENCES↗
DOE OSTI2018

Adverse pregnancy outcomes in women with changing patterns of exposure to the emissions of a municipal waste incinerator

Highlights: • Reproductive health outcomes are suitable for risk assessment of a waste incinerator. • Emissions from a municipal solid waste incinerator did not increase miscarriage rate. • Emissions from a municipal solid waste incinerator did not increase birth defects. Municipal solid waste incinerators emissions contain pollutants that, despite their low concentration, might adversely affect reproductive health. In the present study, we examined rates of miscarriage and birth defects among women who resided or were employed in the vicinity of a municipal solid waste incinerator plant from 2003 to 2013. In 2009, a progressive shutdown of the old incineration lines and operation of a new line caused considerably higher atmospheric release of polycyclic aromatic hydrocarbons, particularly of dioxins, due to these irregular operating conditions, technological renovation, and increased capacity. We used dioxin emission levels, based on a dispersion model, to define exposure status of the residing population to air pollutants emitted by the waste incinerator. In women who resided in areas characterized by higher emission exposures compared with a referent area, the relative risk (RR) of miscarriage was 1.04 (95% confidence interval (CI) 0.80–1.32) based on 62 cases overall, with little evidence of a dose-response relation. RRs were similarly null for both 2003–2008 and 2010–2013 periods (RR 1.12 (95% CI 0.80–1.53) and 0.98 (95% CI 0.63–1.48), respectively). Concerning birth defects in the offspring of women residing in the exposed area, no evidence of increased risk emerged, since the prevalence ratio at birth was 0.64 (95% CI 0.29–1.26), with comparable results in the 2003–2008 and 2010–2013 period. Corresponding analyses carried out in municipal residents who worked in the exposed area confirmed these findings. We also did not detect abnormally high rates of miscarriage and birth defects in the exposed cohorts in the single year 2009. Overall, these results do not suggest an effect of exposure to the emissions of the municipal solid waste incinerator we investigated on two indicators of reproductive health. However, the limited statistical stability of the estimates and the absence of individual-based information on some potential confounders suggest caution in the interpretation of study findings.

54 ENVIRONMENTAL SCIENCES↗

Refine your search to explore more results.