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At least 163 records · Page 9

BioSTEAMDevelopmentGroup/thermosteam

BioSTEAM is a fast and flexible package for the design, simulation, and techno-economic analysis of biorefineries under uncertainty. BioSTEAM’s framework is built to streamline and automate early-stage technology evaluations and to enable rigorous sensitivity and uncertainty analyses. Complete biorefinery configurations are available at the Bioindustrial-Park GitHub repository, BioSTEAM’s premier repository for biorefinery models and results. The long-term growth and maintenance of BioSTEAM is supported through both community-led development and the research institutions invested in BioSTEAM. Through the open-source and community-lead platform, BioSTEAM aims to foster communication and transparency within the biorefinery research community for an integrated effort to expedite the evaluation of candidate biofuels and bioproducts. Additionally, an agile life cycle assessment (LCA) platform has been designed to interface with BioSTEAM, BioSTEAM-LCA. This open-source, installable package allows users to perform streamlined LCAs of biorefineries. The focus of BioSTEAM-LCA is to streamline and automate early-stage environmental impact analyses of processes and technologies, and to enable rigorous sensitivity and uncertainty analyses linking process design, performance, economics, and environmental impacts. ThermoSTEAM is a standalone thermodynamic engine capable of estimating mixture properties, solving thermodynamic phase equilibria, and modeling stoichiometric reactions. ThermoSTEAM builds upon chemicals, the chemical properties component of the Chemical Engineering Design Library, with a robust and flexible framework that facilitates the creation of property packages. The Biorefinery Simulation and Techno-Economic Analysis Modules (BioSTEAM) is dependent on ThermoSTEAM for the simulation of unit operations.

Cortes-Peña, Yoel↗

A Model for Lean Corporate/ Startup Interfaces: Unlocking Resources of Midcap Corporations Providing a Pathway to Advanced Energy Technologies

Commercializing energy technologies through traditional market pathways is challenging for early-stage energy innovators. Development cycles in energy are long and expensive, and adoption is difficult, making energy technologies of limited interest to venture capital relative to industries with faster growth and shorter product life cycles such as life sciences and software. As such, partnerships with established corporations are one of the most promising, and in some cases only, go-to-market pathways for energy technologies. Startups often seek to work with, large well-known Fortune 500 (and similar) companies. However, the size and risk aversion of those firms often makes partnering challenging. It can take well over 12 months for a large corporation to agree to commercial terms and get internal board / management approval to move forward with a binding agreement with a startup for even a simple starting partnership. This timeline is prohibitive for most early-stage companies who are both time and money constrained, and often working in highly competitive commodity sectors. Mid-cap corporations ($\$ $100M to $\$ $10B) are a promising but untapped resource for partnering with technology developers because they are often nimbler, tend to be fiercely competitive, and are looking for new revenue or cost-saving opportunities. These factors make them both more receptive to disruptive technologies, and more capable of integrating them. However, while Fortune 500 companies often have venturing groups that facilitate the initial connection process, most midcap incumbents do not have the resources to create standalone corporate venture groups. As a result, although they could help each other significantly (startup technologies make midcaps more competitive; midcaps offer a faster commercialization pathway to startups), midcap companies and startups rarely work together. In 2017, ADL Ventures (ADL) received Award #DE-EE0008111 from DOE EERE’s Innovative Pathways program to unlock the domain expertise and material resources of midcap companies. The goal of the award was to support energy technology commercialization via an innovation platform for startups to interface with midcap corporations. During the grant period, we have developed a novel open innovation platform that allows financially conservative incumbents to efficiently engage with energy innovators and startups, thereby unlocking the incumbents’ domain expertise, strategic capital, R&D facilities, supply chain, and pathways to market. We have executed full-scale open innovation challenges for three clients, exceeding the initial proposed goal of two. We also built a diversified opportunity pipeline which resulted in four projects contracted for 2020, meeting the goals of the proposal, with others pending.

29 ENERGY PLANNING, POLICY, AND ECONOMY↗

Identification of engine oil-derived ash nanoparticles and ash formation process for a gasoline direct-injection engine

Engine oil-derived ash particles emitted from internal combustion (IC) engines are unwanted by-products, after oil is involved in in-cylinder combustion process. Since they typically come out together with particulate emissions, no detail has been reported about their early-stage particles other than agglomerated particles loaded on aftertreatment catalysts and filters. To better understand ash formation process during the combustion process, here differently formulated engine oils were dosed into a fuel system of a gasoline direct injection (GDI) engine that produces low soot mass emissions at normal operating conditions to increase the chances to find stand-alone ash particles separated from soot aggregates in the sub-20-nm size range. In addition to them, ash/soot aggregates in the larger size range were examined using scanning transmission electron microscopy (STEM)-X-ray electron dispersive spectroscopy (XEDS) to present elemental information at different sizes of particles from various oil formulations. The STEM-XEDS results showed that regardless of formulated oil type and particle size, Ca, P and C were always contained, while Zn was occasionally found on relatively large particles, suggesting that these elements get together from an early stage of particle formation. The S, Ca and P K-edge X-ray absorption near edge structure (XANES) analyses were performed for bulk soot containing raw ash. The linear combination approach & cross-checking among XANES results proposed that Ca 5 (OH)(PO 4 ) 2 , Ca 3 (PO 4 ) 2 and Zn 3 (PO 4 ) 2 are potentially major chemical compounds in raw ash particles, when combined with the STEM-XEDS results. Despite many reports that CaSO 4 is a major ash chemical when ash found in DPF/GFP systems was examined, it was observed to be rarely present in raw ashes using the S K-edge XANES analysis, suggesting ash transformation.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

Long-term ultrasonic monitoring of concrete affected by alkali-silica reaction

This article presents continuous monitoring results of alkali-silica reaction (ASR) development in concrete specimens for over 400 days using ultrasonic testing and expansion measurements. Eight concrete specimens with nonreactive aggregate (Control), reactive coarse aggregate, and reactive fine aggregates were cast with two reinforced confinement conditions. The specimens were conditioned in an environmental chamber with high temperature and humidity (38°C and 90% relative humidity) to accelerate the ASR development. A multichannel ultrasonic monitoring system was developed to collect ultrasonic signals automatically, and the expansions in three directions were measured periodically. Results showed that the relative velocity change could detect the ASR initiation in all reactive specimens and show a correlation with expansion in the early stage. However, these correlations are inconsistent for different ASR specimens, and the velocity change becomes less sensitive to ASR damage in the late stage (after 300 days). Irrecoverable velocity drop was observed during every chamber shutdown period, especially in specimens with higher levels of ASR damage. This phenomenon suggests that the nonlinear ultrasonic response caused by the ambient temperature variation may indicate the ASR damage.

Engineering↗

Comparative Assessment of Pose Prediction Accuracy in RNA–Ligand Docking

Structure-based virtual high-throughput screening is used in early-stage drug discovery. Over the years, docking protocols and scoring functions for protein–ligand complexes have evolved to improve the accuracy in the computation of binding strengths and poses. In the past decade, RNA has also emerged as a target class for new small-molecule drugs. However, most ligand docking programs have been validated and tested for proteins and not RNA. Here, we test the docking power (pose prediction accuracy) of three state-of-the-art docking protocols on 173 RNA–small molecule crystal structures. The programs are AutoDock4 (AD4) and AutoDock Vina (Vina), which were designed for protein targets, and rDock, which was designed for both protein and nucleic acid targets. AD4 performed relatively poorly. For RNA targets for which a crystal structure of a bound ligand used to limit the docking search space is available and for which the goal is to identify new molecules for the same pocket, rDock performs slightly better than Vina, with success rates of 48% and 63%, respectively. However, in the more common type of early-stage drug discovery setting, in which no structure of a ligand–target complex is known and for which a larger search space is defined, rDock performed similarly to Vina, with a low success rate of ~27%. Further, Vina was found to have bias for ligands with certain physicochemical properties, whereas rDock performs similarly for all ligand properties. Thus, for projects where no ligand–protein structure already exists, Vina and rDock are both applicable. However, the relatively poor performance of all methods relative to protein–target docking illustrates a need for further methods refinement.

59 BASIC BIOLOGICAL SCIENCES↗

Surface Functional Groups Affect Iron (Hydr)oxide Heterogeneous Nucleation: Implications for Membrane Scaling

Because of its favorable thermodynamics and fast kinetics, heterogeneous solid nucleation on membranes triggers early-stage mineral scaling. Iron (hydr)oxide, a typical membrane scale, initially forms as nanoparticles that interact with surface functional groups on membranes, but these nanoscale phenomena are difficult to observe in real time. In this study, we utilized in situ grazing incidence small angle X-ray scattering and ex situ atomic force microscopy to examine the heterogeneous nucleation of iron (hydr)oxide on surface functional groups commonly used in membranes, including hydroxyl (OH), carboxyl (COOH), and fluoro (F) groups. We found that, compared to nucleation on hydrophilic OH- and COOH-surfaces, the high hydrophobicity of an F-modified surface significantly reduced the extents of both heterogeneously and homogeneously formed iron (hydr)oxide nucleation. Moreover, on the OH-surface, the high functional group density of 0.76 nmol/cm 2 caused faster heterogeneous nucleation than that on a COOH-surface, with a density of 0.28 ± 0.04 nmol/cm 2 . The F-surface also had the highest heterogeneous nucleation energy barrier (26 ± 0.6 kJ/mol), followed by COOH- (23 ±0.8 kJ/mol) and OH- (20 ± 0.9 kJ/mol) surfaces. The kinetic and thermodynamic information provided here will help us better predict the rates and extents of early-stage scaling of iron (hydr)oxide nanoparticles in membrane processes. Finally, this work provides both kinetic and thermodynamic information about iron (hydr)oxide nucleation controlled by membrane-related functional groups (OH, COOH, and F).

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

Orthologs of human circulating miRNAs associated with hepatocellular carcinoma are elevated in mouse plasma months before tumour detection

Research examining the potential for circulating miRNA to serve as markers for preneoplastic lesions or early-stage hepatocellular carcinoma (HCC) is hindered by the difficulties of obtaining samples from asymptomatic individuals. As a surrogate for human samples, we identified hub miRNAs in gene co-expression networks using HCC-bearing C3H mice. We confirmed 38 hub miRNAs as associated with HCC in F2 hybrid mice derived from radiogenic HCC susceptible and resistant founders. When compared to a panel of 12 circulating miRNAs associated with human HCC, two had no mouse ortholog and 7 of the remaining 10 miRNAs overlapped with the 38 mouse HCC hub miRNAs. Using small RNA sequencing data generated from serially collected plasma samples in F2 mice, we examined the temporal levels of these 7 circulating miRNAs and found that the levels of 4 human circulating markers, miR-122-5p, miR-100-5p, miR-34a-5p and miR-365-3p increased linearly as the time approaching HCC detection neared, suggesting a correlation of miRNA levels with oncogenic progression. Estimation of change points in the kinetics of the 4 circulating miRNAs suggested the changes started 17.5 to 6.8 months prior to HCC detection. These data establish these 4 circulating miRNAs as potential sentinels for preneoplastic lesions or early-stage HCC.

60 APPLIED LIFE SCIENCES↗

High-resolution Hindcasts for U.S. Wave Energy Resource Characterization

The marine and hydrokinetic (MHK) industry is at an early stage of development and has the potential to play a significant role in diversifying the U.S. energy portfolio and reducing the U.S. carbon footprint. Wave energy is the largest among all the U.S. MHK energy resources, which include wave energy, ocean current, tidal-instream, ocean thermal energy conversion, and river-instream. Wave resource characterization is an essential step for regional wave energy assessments, Wave Energy Converter (WEC) project development, site selection and WEC design. The present paper provides an overview of a joint modelling effort by the Pacific Northwest National Laboratory and Sandia National Laboratories on high-resolution wave hindcasts to support the U.S. Department of Energy’s Water Power Technologies Office’s program of wave resource characterization, assessment and classifications in all US coastal regions. Topics covered include the modelling approach, model input requirements, model validation strategies, high performance computing resource requirements, model outputs and data management strategies. Examples of model setup and validation for different regions are provided along with application to development of classification systems, and analysis of regional wave climates. Lessons learned and technical challenges of the long-term, high-resolution regional wave hindcast are discussed.

Yang, Zhaoqing↗

Development and Demonstration of a Prototype Molten Salt Sampling System

Molten salt reactors (MSRs) offer potential operability and safety advantages when compared to commercial light water reactors (LWRs). However, operating experience with MSRs is sparse in comparison to what exists for LWRs. Further, the chemical and isotopic composition of the fuel and/or coolant salt is dynamic and difficult to characterize continuously, posing potential safety, operability, and safeguards unknowns that need to be addressed. A molten salt sampling system (MSSS) is regarded as a necessary subsystem within first generation MSRs used to obtain samples of salt for chemical and isotopic analysis in support of the need to monitor and control salt composition during operation. The MSSS is being developed using the Safety-in-Design (SiD) methodology, which incorporates incremental integration of safety analysis into the design process. The MSSS conceptual design emerging from the application of the early stages of the SiD methodology consists of a sample collection system and its housing, a freeze port, and inert gas control and delivery systems. This article describes the prototypes developed to test the functions of these MSSS subsystems, presents the results of testing in both dry and molten salt environments (including reliability data collection performed in accordance with the principles of SiD and the development of a semiquantitative fault tree model), and summarizes the opportunities for future design and testing enhancements based on the results of prototype testing.

molten salt reactor↗

Mesoscale-architecture-based crack evolution dictating cycling stability of advanced lithium ion batteries

The cracking phenomenon of Ni-rich NMC (LiNixMnyCo1-x-yO2, x = 0.6) secondary particles is frequently discovered and believed to be one of critical reasons deteriorating the long-term cycling stability of NMC cathode in lithium ion batteries (LIBs). However, the initiation and evolution of those cracks is still controversial due to the limited quantification especially by in situ monitoring, leading to the challenge of identifying an efficient approach to inhibit the formation of the fractures during repeated cycling. Herein, the irreversible, anisotropic cycling lattice and mesoscale expansion/shrinkage of nano-grain during the first cycle, as revealed by in situ X-ray diffraction (XRD) and in situ atomic force microscopy (AFM), have been quantified and confirmed to be the dominant driving forces of microcracks initiation at the grain boundaries. These microcracks preferentially nucleates at the core region with random oriented nano-grains in early stage. The further growth and aggregation of microcracks into macrocrack eventually results in microfracture propagation radially outward to the periphery region with more uniform nano-grain orientation. This mesoscale nano-grain architecture controlled cracking process highlight the importance of predictive synthesis of cathode materials with controllable multiscale crystalline architecture for high-performance LIBs.

25 ENERGY STORAGE↗

From TPL assessment to design optimization: Wave energy converter control co-design applied to the RM3

The Reference Model (RM) project developed six marine energy converter concepts using a sequential design methodology, which, while widely adopted in the industry, often overlooks interactions between system components, resulting in suboptimal designs. One such example is the Reference Model 3 (RM3), a two-body point absorber wave energy converter (WEC). An assessment using the Technology Performance Level (TPL) revealed that RM3’s low power-to-cost ratio, partly due to expensive steel construction, limits its techno-economic performance. Here, this study aims to redesign RM3 by reducing its scale and employing control co-design to integrate WEC and Power Take-Off (PTO) dynamics, constraints, and cost considerations within an optimization framework. We demonstrate the limitations of RM3’s current PTO design and explore the benefits of scaling down to enhance techno-economic viability by lowering material costs. Using WecOptTool, we conduct a parameter sweep over gear ratios and spring stiffnesses for various Commercial Off-The-Shelf generators in irregular wave conditions. Our findings emphasize the importance of aligning PTO components with WEC dynamics, showing that control co-design and strategic scaling can improve RM3’s power-to-cost ratio. This study presents a transferable example of applied control co-design for other WECs, supporting early-stage developers in their design decisions.

Off the shelf components↗

Enhanced Data Efficiency Using Deep Neural Networks and Gaussian Processes for Aerodynamic Design Optimization

Adjoint-based optimization methods are attractive for aerodynamic shape design primarily due to their computational costs being independent of the dimensionality of the input space and their ability to generate high-fidelity gradients that can then be used in a gradient-based optimizer. This makes them very well suited for high-fidelity simulation based aerodynamic shape optimization of highly parametrized geometries such as aircraft wings. However, the development of adjoint-based solvers involve careful mathematical treatment and their implementation require detailed software development. Furthermore, they can become prohibitively expensive when multiple optimization problems are being solved, each requiring multiple restarts to circumvent local optima. In this work, we propose a machine learning enabled, surrogate-based framework that replaces the expensive adjoint solver, without compromising on predicting predictive accuracy. Specifically, we first train a deep neural network (DNN) from training data generated from evaluating the high-fidelity simulation model on a model-agnostic design of experiments on the geometry shape parameters. The optimum shape may then be computed by using a gradient-based optimizer coupled with the trained DNN. Subsequently, we also perform a gradient-free Bayesian optimization, where the trained DNN is used as the prior mean. We observe that the latter framework (DNN-BO) improves upon the DNN-only based optimization strategy for the same computational cost. Overall, this framework predicts the true optimum with very high accuracy, while requiring far fewer high-fidelity function calls compared to the adjoint-based method. Furthermore, we show that multiple optimization problems can be solved with the same machine learning model with high accuracy, to amortize the offline costs associated with constructing our models. Our methodology finds applications in the early stages of aerospace design. (C) 2021 Published by Elsevier Masson SAS.

Renganathan, S. Ashwin↗

Guideline for Characterizing and Evaluating a Candidate Project Site for Solar Thermal Applications

This document presents a structured procedure for characterizing and evaluating candidate project sites for concentrating solar power (CSP) and solar heat for industrial processes (SHIP) applications. The objective is to provide project developers, researchers, and other stakeholders with a consistent, technology-agnostic framework for early-stage site assessment, enabling informed decision-making prior to significant investment in project development. Site selection is a critical factor in project success or failure for both CSP and SHIP projects. Key factors such as solar resource availability, land characteristics, environmental and regulatory constraints, infrastructure availability, and community context are determined by the choice of project site and can materially impact project performance, cost, schedule, and overall viability. This procedure is designed to systematically evaluate these factors, identify potential fatal flaws, and prioritize the most favorable candidate sites for further development. The process begins with rapid screening-level evaluation, using publicly available data to assess solar resource, land availability and suitability, zoning and land-use compatibility, and exclusion zones such as protected lands or sensitive habitats. Sites that meet the minimum screening criteria advance to a more detailed characterization. Subsequent sections of this report provide guidance for a next-level assessment of the most important technical and environmental parameters, including: 1) Solar resource quality, variability, and uncertainty using multiyear datasets and, where appropriate, on-site measurement campaigns; 2) Meteorological conditions such as wind, temperature, extreme weather events, and soiling impacts; 3) Land characteristics including slope, shading, and geotechnical conditions; and 4) Environmental and regulatory considerations, including permitting processes, endangered species, cultural resources, and visual impacts. The procedure also addresses infrastructure and integration considerations, including: 1) Grid interconnection requirements for CSP power generation projects; 2) Electrical and operational integration for SHIP facilities; 3) Water availability, quality, and permitting constraints, which are particularly critical for CSP in arid regions; and 4) Site access, construction logistics, and availability of workforce and supporting services. Recognizing the importance of social and economic context, the procedure includes evaluation of community engagement factors, such as stakeholder sentiment, proximity to sensitive visual receptors, workforce development opportunities, and local economic incentives. The outputs of these assessments are synthesized in a cost and risk evaluation, translating site characteristics into expected impacts on capital cost, operating cost, schedule, and technical risk. This is complemented by screening-level performance modeling, including 8760 simulations and long-term projections, to quantify expected energy or thermal output, assess variability thereof, and support comparison between candidate sites. Finally, the procedure provides high-level guidance on a structured go/no-go decision framework, categorizing sites based on identified risks and constraints, and outlining a clear path forward to feasibility studies and front-end engineering design for viable projects. By standardizing the site characterization process across both CSP and SHIP applications, this guideline aims to: 1) Improve consistency and transparency in early-stage project evaluation; 2) Reduce development risk and avoid investment in nonviable project sites; 3) Support collaboration between developers, researchers, and public agencies; and 4) Accelerate successful deployment of concentrating solar technologies for both power generation and industrial process heat.

14 SOLAR ENERGY↗

In vitro activity and in vivo efficacy of omadacycline against Plasmodium species

Abstract Background Doxycycline is currently the only tetracycline-class antibiotic recommended for malaria prophylaxis. Omadacycline, a semisynthetic aminomethylcycline approved for treatment of adults with community-acquired bacterial pneumonia and acute bacterial skin and skin structure infections, has a well-established safety profile. This study evaluated the in vitro activity of omadacycline againstPlasmodium falciparumandPlasmodium cynomolgiand its in vivo efficacy againstPlasmodium bergheiin experimental malaria models to assess its potential as an antimalarial drug. Methods Fluorescence-based assays were used to assess the in vitro blood and liver stage activity of omadacycline and doxycycline againstP. falciparumandP. cynomolgilaboratory clones. In vivo liver and early-stage blood stage efficacy were evaluated in a murine model ofP. bergheiinfection, utilizing in vivo imaging of luciferase-expressingP. berghei(ANKA strain) sporozoites in female albino C57Bl/6 mice. Parasitaemia was monitored by flow cytometry for up to 30 days post-infection. Results Omadacycline demonstrated comparable in vitro activity to doxycycline against both drug-sensitive and drug-resistantP. falciparumclones, while doxycycline showed reduced activity against two drug-resistant clones. Notably, omadacycline exhibited superior anti-schizont activity in theP. cynomolgiliver stage assay. In theP. bergheimurine model, omadacycline was efficacious in both liver and early blood stages compared to the untreated control group, and demonstrated improved survival compared to doxycycline. Conclusions Omadacycline demonstrated enhanced antimalarial efficacy over doxycycline in vitro in liver stage activity and in overcoming resistance in the blood stage, and in survival in an in vivo model ofP. bergheiinfection. These findings support further investigation of omadacycline as a potential candidate for malaria prophylaxis and treatment.

Infectious Diseases↗

Large isotopic variability at the micron-scale in ‘Shuram’ excursion carbonates from South Australia

Ediacaran-aged (635–541 million years ago) marine sediments contain a large negative carbon isotope (δ 13 C) excursion, in which carbonate δ 13 C values reach -12‰ (VPDB). Known as the ‘Shuram’ excursion, many workers have interpreted this δ 13 C record as an unprecedented perturbation to the global carbon cycle, leading to speculation about a causal connection to the broadly contemporaneous rise of animal life. Others have interpreted the δ 13 C signal as a product of diagenesis, thereby minimizing its relevance for understanding the evolution of metazoans. In this work, we present SEM imaging and in-situ δ 13 C and δ 18 C values measured by secondary ion mass spectrometry (SIMS) to assess these competing hypotheses in the Wonoka Formation of South Australia. Our results from the minimum of the excursion show that rounded sedimentary grains of calcite have δ 13 C values between -12.8 to -10.6‰ and δ 18 C values between 17.8 to 15.5‰ (VPDB). Euhedral dolomite that appears to have grown unimpeded in open sedimentary pore spaces also is present. These early-stage dolomites are interpreted as early authigenic in origin and have δ 13 C values that reach +5‰, requiring a formation fluid with a substantially different δ 13 C composition from basin waters or bulk sediment. Together, these results provide little evidence for the hypothesis that a late diagenetic overprint has generated the ‘Shuram’ excursion in the Wonoka. Instead, they suggest the presence of a large carbon isotopic gradient in the surface environment, with shallow waters capable of precipitating carbonates with very low δ 13 C (down to 12‰) and deeper shelf and/or marine pore waters generating carbonates with positive carbon isotope values (up to +5‰). Because negative isotope excursions of similar magnitude are found in widely dispersed Ediacaran basins, it is likely that this gradient was characteristic of shelf environments of this period and that a still-unknown global process led to the ‘Shuram’ excursion in shallow water carbonates.

58 GEOSCIENCES↗

Large rotations of the grain-scale stress tensor during yielding set the stage for failure

The stress-state within individual grains in a polycrystal determine the fate of the aggregate including mechanical failure. By tracking the evolution of the stress tensor throughout the elastoplastic transition, large rotations of the stress-state, which have long been theorized to occur, are observed experimentally for the first time. These stress rotations (~15°) are more than an order of magnitude larger than the concomitant crystallographic lattice reorientations (~0.9°) well-known to occur during metal plasticity. Furthermore, these rotations are accompanied by a decrease in stress triaxiality within certain grains, promote strain softening, and set the stage for failure at an early stage of deformation. Finally, these results provide a completely new perspective through which to contemplate the question of “hot-spots” responsible for failure of high-performance structural materials.

36 MATERIALS SCIENCE↗