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At least 181 records · Page 10

A predictive discrete-continuum multiscale model of plasticity with quantified uncertainty

Multiscale models of materials, consisting of upscaling discrete simulations to continuum models, are unique in their capability to simulate complex materials behavior. The fundamental limitation in multiscale models is the presence of uncertainty in the computational predictions delivered by them. In this work, a sequential multiscale model has been developed, incorporating discrete dislocation dynamics (DDD) simulations and a strain gradient plasticity (SGP) model to predict the size effect in plastic deformations of metallic micro-pillars. The DDD simulations include uniaxial compression of micro-pillars with different sizes and over a wide range of initial dislocation densities and spatial distributions of dislocations. An SGP model is employed at the continuum level that accounts for the size-dependency of flow stress and hardening rate. Sequences of uncertainty analyses have been performed to assess the predictive capability of the multiscale model. The variance-based global sensitivity analysis determines the effect of parameter uncertainty on the SGP model prediction. The multiscale model is then constructed by calibrating the continuum model using the data furnished by the DDD simulations. A Bayesian calibration method is implemented to quantify the uncertainty due to microstructural randomness in discrete dislocation simulations (density and spatial distribution of dislocations) on the macroscopic continuum model prediction (size effect in plastic deformation). Here, the outcomes of this study indicate that the discrete-continuum multiscale model can accurately simulate the plastic deformation of micro-pillars, despite the significant uncertainty in the DDD results. Additionally, depending on the macroscopic features represented by the DDD simulations, the SGP model can reliably predict the size effect in plasticity responses of the micropillars with below 10% of error.

36 MATERIALS SCIENCE↗

On the correlation between plastic strain and misorientation in polycrystalline body-centered-cubic microstructures with an emphasis on the grain size, loading history, and crystallographic orientation

In this work, the correlation between plastic strain and crystallographic misorientation, grain size, grain orientation, distance from grain boundary, and loading history were investigated experimentally and numerically for body-centered-cubic (BCC) polycrystalline microstructures based on a misorientation deviation (MD) approach. Nine monotonic tensile experiments were performed on two BCC titanium alloys inside a scanning electron microscope (SEM). The influence of reference orientation was explored both at the grain scale and at the mesoscale using electron backscattered diffraction (EBSD). The correlation between global plastic strain and the MD was quantified. The tendency for orientation change was quantified as a function of plastic strain and grain orientation for three crystallographic orientations (i.e., [100], [110], and [111]) with respect to tensile direction. The subpopulation of small grains exhibited a lower level of misorientation dispersion compared with larger grains, and this discrepancy became more pronounced at higher strains. An empirical equation was proposed to estimate the level of misorientation dispersion for individual grains as a function of grain size and global plastic strain level. Two interrupted in-situ SEM experiments were performed, and this resulted in a significantly increased misorientation compared with uninterrupted tests performed to similar plastic strain levels.

36 MATERIALS SCIENCE↗

On plasticity-enhanced interfacial toughness in bonded joints

Here, the performance and reliability of many structures and components depend on the integrity of interfaces between dissimilar materials. Interfacial toughness Γ is the key material parameter that characterizes resistance to interfacial crack growth, and Γ is known to depend on many factors including temperature. For example, previous work showed that the toughness of an epoxy/aluminum interface decreased 40 % as the test temperature was increased from -60 °C to room temperature (RT). Interfacial integrity at elevated temperatures is of considerable practical importance. Recent measurements show that instead of continuing to decrease with increasing temperature, Γ increases when test temperature is above RT. Cohesive zone finite element calculations of an adhesively bonded, asymmetric double cantilever beam specimen of the type used to measure Γ suggest that this increase in toughness may be a result of R-curve behavior generated by plasticity-enhanced toughening during stable subcritical crack growth with interfacial toughness defined as the critical steady-state limit value. In these calculations, which used an elastic-perfectly plastic epoxy model with a temperature-dependent yield strength, the plasticity-enhanced increase in Γ above its intrinsic value Γ o depended on the ratio of interfacial strength σ* to the yield strength σyb of the bond material. There is a nonlinear relationship between Γ/Γ o and σ*/σ yb with the value Γ/Γ o increasing rapidly above a threshold value of σ*/σ yb . The predicted increase in toughness can be significant. For example, there is nearly a factor of two predicted increase in Γ/Γ o during micrometer-scale crack-growth when σ*/σ yb = 2 (a reasonable choice for σ*/σ yb ). Furthermore, contrary to other reported results, plasticity-enhanced toughening can occur prior to crack advance as the cohesive zone forms and the peak stress at the tip of the original crack tip translates to the tip of the fully formed cohesive zone. These results suggest that plasticity-enhanced toughening should be considered when modeling interfaces at elevated temperatures.

36 MATERIALS SCIENCE↗

Experimental methodology and theoretical framework in describing constrained plastic flow of FCC microscale tensile specimens

Small scale mechanical testing (SSMT) allows for the quantification of the mechanical responses for microscale and nanoscale material volumes. It has significant potential in improving our fundamental understanding of plastic deformation and in providing an engineering solution for testing complex and/or critical materials. Importantly, previous studies have revealed that plastic intermittency, manifested as strain bursts, are characteristic of the plastic flow behavior at the small length scale. In this work, interfacial constraint has been utilized to suppress strain bursts in order to stabilize plasticity. A new parameter, blocked volume ratio (BVR), is introduced to quantify the degree of constraint for a microscale specimen due to an interface. Here, we showed that the plastic flow behavior in FCC Ni-based metals is highly dependent on the BVR of the specimen.

36 MATERIALS SCIENCE↗

Comparative analysis of new crystal and plastic scintillators for fast and thermal neutron detection

This paper considers scintillation and physical properties of efficient organic scintillators tested as single crystals and as components of plastics with pulse shape discrimination (PSD). For the first time, single crystals of 9,9-dimethyl-2-phenyl-9H-fluorene (PhF) were grown for studies of the basic scintillation properties of this new compound. Comparison to classical organic crystals, like anthracene, trans-stilbene, and p-terphenyl, and to more recently introduced organic glass showed that the new crystal belongs to a group of the most efficient scintillators, with light output exceeding that of trans-stilbene and PSD comparable to that of p-terphenyl. Furthermore, additional studies were conducted to evaluate scintillation performance and physical properties, like hardness and dye leaching, of plastic scintillators prepared with PhF, organic glass, and liquid diisopropylnaphthalene (DIPN) that were considered as examples for potential replacement of PPO (2,5-diphenyloxazole) in current commercial PSD plastic scintillators. Comparison of the highest performing plastic scintillators prepared with these dyes shows that PhF formulations produced a record light output (LO) increase of 69 % relative to EJ-200. Similar improvements obtained with 6 Li-loaded formulations showed that future development of PSD plastics should not be limited to use of PPO but must involve the search and exploration of new efficient dyes that may lead to discovery of much brighter organic scintillators with improved physical properties required for fast and thermal neutron detection, fast neutron spectroscopy, and antineutrino detection applications.

9,9-dimethyl-2-phenyl-9H-fluorene↗

Compatibility of Fuel System Elastomers and Plastics with a Fast-Pyrolysis Oil (Bio-oil) at Room Temperature

Herein the compatibility of a fast-pyrolysis bio-oil with 17 elastomer and 21 plastic materials common to fuel storage, dispensing, and delivery systems was assessed by measuring volume and hardness. Diesel was used as the baseline for comparison. The elastomer and plastic specimens were exposed to the test fuels at 23 °C. The exposure times were 4 and 16 weeks for the elastomers and plastics, respectively. The elastomers (except for silicone and styrene butadiene) exhibited pronounced swelling in the bio-oil. This was especially true for the fluorocarbons and acrylonitrile rubbers. For the elastomers, a strong correlation between polarity and volume swell was observed. Compositional and structural analysis on one of the fluorocarbon materials showed that the bio-oil was less effective at extracting phthalate additives than the diesel. However, the crystallinity of a fluorocarbon was altered by the bio-oil. Unlike the elastomers, the plastic materials were less impacted by exposure to the bio-oil. This finding is attributed to their denser and more rigid molecular structures (compared to the elastomers). Notable swelling did occur in the nylons, but this swelling was attributed to water absorption rather than polarity. Comparison with previous studies showed that the observed swelling was lower for both the elastomers and the plastics. Solubility (and hence swell) increases with temperature, and because this study was conducted at 23 °C rather than 50 °C, the reduced temperature is responsible for the lower swell levels.

09 BIOMASS FUELS↗

Spatio-Temporal Clustering of Seismicity Enabled by Off-Fault Plasticity

While significant progress has been made in understanding earthquake source processes in linear elastic domains, the effect of more realistic rheologies including plasticity is poorly understood. Here, in this work, we simulate the sequence of earthquake and aseismic slip of a 2D antiplane rate-and-state fault embedded in a full-space elastic-plastic bulk. We show that off-fault plasticity may lead to partial ruptures as well as temporal clustering of seismic events. Furthermore, the interaction of fault slip and off-fault plasticity results in pockets of slip deficit. While the energy dissipated through plastic deformation remains a small fraction of the total energy budget, its impact on the source characteristics is disproportionally large through the redistribution of stresses and viscous relaxation. Our results suggest a new mechanism of dynamic heterogeneity in earthquake physics that may have important implications on earthquake size distribution and energy budget.

58 GEOSCIENCES↗

In-situ study of rules of nanostructure evolution, severe plastic deformations, and friction under high pressure

Severe plastic deformations under high pressure are used to produce nanostructured materials but were studied ex-situ. Rough diamond anvils are introduced to reach maximum friction equal to yield strength in shear and the first in-situ study of the evolution of the pressure-dependent yield strength and radial distribution of nanostructural parameters are performed for severely pre-deformed Zr. ω-Zr behaves like perfectly plastic, isotropic, and strain-path-independent and reaches steady values of the crystallite size and dislocation density, which are pressure-, strain- and strain-path-independent. However, steady states for a-Zr obtained with smooth and rough anvils are different, causing major challenge in plasticity theory. In-situ study of severe plastic deformation of α-Zr with rough diamond anvils revealed that pressure-dependent yield strength, crystallite size, and dislocation density are getting steady and plastic strain- and strain-path-independent.

36 MATERIALS SCIENCE↗

Versatile microbial communities rapidly assimilate ammonium hydroxide-treated plastic waste

Abstract Waste plastic presently accumulates in landfills or the environment. While natural microbial metabolisms can degrade plastic polymers, biodegradation of plastic is very slow. This study demonstrates that chemical deconstruction of polyethylene terephthalate (PET) with ammonium hydroxide can replace the rate limiting step (depolymerization) and by producing plastic-derived terephthalic acid and terephthalic acid monoamide. The deconstructed PET (DCPET) is neutralized with phosphoric acid prior to bioprocessing, resulting in a product containing biologically accessible nitrogen and phosphorus from the process reactants. Three microbial consortia obtained from compost and sediment degraded DCPET in ultrapure water and scavenged river water without addition of nutrients. No statistically significant difference was observed in growth rate compared to communities grown on DCPET in minimal culture medium. The consortia were dominated by Rhodococcus spp., Hydrogenophaga spp., and many lower abundance genera. All taxa were related to species known to degrade aromatic compounds. Microbial consortia are known to confer flexibility in processing diverse substrates. To highlight this, we also demonstrate that two microbial consortia can grow on similarly deconstructed polyesters, polyamides, and polyurethanes in water instead of medium. Our findings suggest that microbial communities may enable flexible bioprocessing of mixed plastic wastes when coupled with chemical deconstruction.

59 BASIC BIOLOGICAL SCIENCES↗

When One Cannot Bypass the Byproducts: Plastic Packaging Waste Embedded in Production and Export

While packaging is praised for reducing waste of perishable food products, packaging waste is a growing concern. Its least recyclable type, plastics waste, is increasingly polluting the marine environment and many developing countries are now refusing to take the waste from developed countries. Before responsibility can be established, one has to identify the key producers and consumers. This paper adjusts the packaging waste satellite account in EXIOBASE 3 by combining the official waste data published by the World Bank. Based on input-output methods, we find that the world's top suppliers of plastic packaging waste are the United States, China, and Brazil. Food and beverage products constitute the bulk of the problem. Yet, 21% of these countries' plastic packaging waste is induced export. At the global level, it is 25.8%. About 76.0% of export-induced plastic packaging waste corresponds to packaging of the exported goods that will ultimately be disposed of in the destination country; while the others correspond to the packaging used in their supply-chain and wasted domestically. We conclude that international efforts need to assign shared responsibility and promote improvement in plastic packaging recyclability.

environment responsibility↗

A Monte-Carlo Method for Evaluating the Economic Performance of Plastics Recycling Systems Using Historical Pricing

The management of plastic waste is a considerable emerging global concern. Conventional plastics recycling rates range from 5–10% in the US, which results in considerable material being sent to landfill. New sorting technologies using artificial intelligence have the potential to dramatically increase the ability of waste management companies to sort out valuable fractions of plastic waste and create high-purity streams for secondary markets. However, several fractions of the plastics recycling stream, i.e., low-density polyethylene, polypropylene, and polystyrene, do not have well-developed markets. These materials may be sent to pyrolysis facilities for thermal recycling, but the economics of the pyrolysis industry are currently uncertain. This work aims to identify the breakeven price of the plastic fractions that would be sent to pyrolysis in order to determine the economic viability of the sorting facility. The work will use Monte Carlo analysis to evaluate several scenarios and understand how compositional variation, price variability, and facility attributes affect the breakeven price. Here, the presorting conditions in Materials Recovery Facilities strongly affects the profitability of the sorting facility. High residual high density polyethylene (HDPE) and polyethylene terephthalate (PET) content in presorted bales are important revenue drivers for the facility, even in presorted 3-7 bales. Key variables that lead to profitability include a high sale price of polyethylene terephthalate, a high sale price of high-density polyethylene, and if polypropylene can be sold to recycling markets (as opposed to pyrolysis facilities).

Plastics↗

Circular Plastics Technologies: Depolymerization of Polymers Into Parent Monomers

While most commodity plastics were not designed to easily depolymerize, some common plastics can be broken down into their parent monomers in the presence of heat, pressure, catalysts, and/or solvent. Here, we provide a high-level overview of the depolymerization technologies that have been studied and/or scaled as promising monomer-loop recycling processes for selective plastic waste streams. Namely, commodity plastics that are considered unzippable/depolymerizable include polyethylene terephthalate, polyamides, polymethyl methacrylate, and polystyrene. Monomer-loop recycling technologies are one of several pathways toward a circular economy for plastics.

circularity↗

Performance Testing of a Moving-Bed Gasifier Using Coal, Biomass, and Waste Plastic Blends to Generate White Hydrogen

The objective of this DOE-funded project by the Electric Power Research Institute, Inc. (EPRI), Hamilton Maurer International (HMI) and Sotacarbo S.p.A. (Sotacarbo), is to qualify coal, biomass, and plastic waste blends based on performance testing of selected pellet recipes in a pilot-scale updraft moving-bed gasifier. The testing will provide relevant data to advance the commercial-scale design of the moving-bed gasifier to be able to successfully use these feedstocks to produce hydrogen. In particular, the effects of the waste plastics on feedstock development (i.e., blending and pelletizing) and the resulting products (i.e., syngas compositions, organic condensate production, and ash characteristics) are a focus. The gasifier is Hamilton Mauer International, Inc. (HMI)’s moving-bed gasifier, which has been proven capable of gasifying nearly all coal ranks. It has also shown the ability in prior testing work to gasify wood chips. However, mixtures of these fuels with plastic wastes have not been prepared and gasified together. The feedstocks will be prepared by California Pellet Mill (CPM) under contract to HMI. The technical tasks and current status for this two-year research project are: Feed Procurement and Preparation: Nine different feedstocks were prepared from varying compositions of PRB coal, corn stover biomass, and car fluff waste plastics. Fuel pellets were produced by California Pellet Mill and shipped to Sotacarbo’s test facility in Italy. Test Plan Development: A test plan was created to define the test runs to be performed. The test plan detailed the different tests that were run, instrumentation used, extractive samples taken, and relevant figures of merit. Gasifier Testing: Tests are currently being performed in the pilot-scale gasifier at Sotacarbo using nine different fuel feedstocks generated from varying mixtures of coal, biomass, and plastic wastes. The testing will provide information on gasification reaction efficiency/performance, yielding relevant data for models used to scale up the gasifier design. This task will also include work to reassemble the gasifier at Sotacarbo and perform a baseline 100% coal run. Data Analysis and Reporting: Review of the data, determination of figures of merit, and interpretation of the results to be reported. The results will be used to specify the range of feedstock blends that can be successfully gasified as well as quantify gasifier outputs based on specific blends. This paper will be summarize the pelletizing procedure that insures the viability of the tri-fuel pellets for the gasification runs that are being performed at Sotacarbo’s 30mm up draft moving bed gasifier. Initial gasification tests have been conducted, and all the lab scale tri-fuel pellet gasification runs will be completed by the fall of 2022. Performance data will enable modeling of a full-scale HMI industrial scale gasifier supporting both CHP and Hydrogen production.

01 COAL, LIGNITE, AND PEAT↗

Plastics recycling via plasma-based depolymerization utilizing aqueous and gaseous discharge exposure

This proposed work aims to understand and quantify the effect of self-organization on polymer depolymerization in liquids. Here, the project will explore the role of the formation of large-scale plasma induced flows that occur under self- organization that leads to the convection of plastic particles (micron sized) to the plasma attachment regions. This convention should lead to enhanced transport and higher depolymerization rates. Also, associated with self-organization is the emission of charged droplets in the region of plasma attachment. A key question is do these droplets contain heavily broken up polymer chains or monomers? Is this emission another approach to collection of depolymerized media? These droplets are also charged and contains particles suggesting a means to control emitted media. Currently, plastics upcycling, the conversion of plastics to higher value products, is energy intensive due to high heat requirements (for example thermolysis). Plasma-based treatment offers a greener approach to the depolymerization of plastics and offers the possibility of upcycling to make higher value products such as higher-grade plastics and fuels.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗

Fluidized-Bed Gasification of Coal-Biomass-Plastics for Hydrogen Production

Coal is one of the most abundant fossil energy resources in the United States and in the world. The recoverable reserves in the United States are estimated to be about 252 billion tons – more than 350 years of supply at current rates of usage. However, the share of coal in total primary energy consumption in the US has been declining over the years. The decline of coal is mainly attributed to cheap natural gas and precipitous declines in the cost of electricity production from renewable technologies such as wind and solar. Coal can potentially be used if it is coupled with carbon-neutral feedstock such as biomass-agricultural residues, forest biomass, and forest residues. Co-gasification of coal and biomass can become a negative carbon emission technology if the carbon dioxide (CO 2 ) is captured and sequestered. Although the biomass gasification process has a lot of similarities to coal gasification, the large-scale adaptation of power production sourced from biomass has not come to fruition. The main reason is that the power production from biomass is still expensive when compared with natural gas or coal power technologies. To address the feedstock cost, one approach is to use low-cost feedstocks, such as municipal solid wastes (MSW) or plastics, for gasification. Gasification involves the partial oxidation of coal and/or biomass feedstocks to produce a combustible fuel called synthesis gas (syngas) which is composed of carbon monoxide (CO), hydrogen (H 2 ), CO 2 , methane (CH 4 ), nitrogen (N 2 ), water (H 2 O), and other compounds that might be considered as contaminants. Raw syngas from gasification must go through multiple steps to produce high-purity hydrogen. The specific steps depend upon the quality (gas composition, contaminants, and their concentration) and condition (pressure and temperature) of syngas. The long-term goal of the project was to utilize coal and plastics together with biomass to produce energy and fuels using a gasification platform while reducing greenhouse gas emissions. The main objective of this research was to examine gasification performance in a laboratory-scale fluidized-bed gasifier for hydrogen production. The specific objectives of the research were to: (i) study coal-plastic-biomass mixture flowability for consistent feeding in the gasifier; (ii) understand the gasification behavior of the mixture in steam and oxygen environments; (iii) perform thermal property characterization of ash and slag from the mixture feedstock and refractory-ash interface of the mixture under gasification conditions; and (iv) develop process models to determine the technology needed for syngas cleanup and contaminants. The study found that there was no apparent segregation when biomass, coal, and waste plastics were mixed together during feeding. Although there were differences in hydrogen production when individual feedstock were fed, the hydrogen concentration remained almost constant with various blends. Therefore, blending waste plastics with biomass and coal, which are all abundant, is a better approach for energy production. Results of the techno-economic analysis suggested that integration of advanced gasification (GTI’s R-GAS™) and syngas cleanup and conditioning technologies (RTI’s WDP and AFWGS) for clean hydrogen production resulted in substantial benefits, including significant capital cost and operating cost reductions. Advanced technologies resulted in 16% reduction in the hydrogen production cost (COH) from 2.94 $\$$/kg to 2.47 $\$$/g, with further scope for optimization and cost reduction. These advanced technologies also result in lower emissions, and improved energy efficiency.

01 COAL, LIGNITE, AND PEAT↗

Recent Advances in Biological Recycling of Polyethylene Terephthalate (PET) Plastic Wastes

Polyethylene terephthalate (PET) is one of the most commonly used polyester plastics worldwide but is extremely difficult to be hydrolyzed in a natural environment. PET plastic is an inexpensive, lightweight, and durable material, which can readily be molded into an assortment of products that are used in a broad range of applications. Most PET is used for single-use packaging materials, such as disposable consumer items and packaging. Although PET plastics are a valuable resource in many aspects, the proliferation of plastic products in the last several decades have resulted in a negative environmental footprint. The long-term risk of released PET waste in the environment poses a serious threat to ecosystems, food safety, and even human health in modern society. Recycling is one of the most important actions currently available to reduce these impacts. Current clean-up strategies have attempted to alleviate the adverse impacts of PET pollution but are unable to compete with the increasing quantities of PET waste exposed to the environment. In this review paper, current PET recycling methods to improve life cycle and waste management are discussed, which can be further implemented to reduce plastics pollution and its impacts on health and environment. Compared with conventional mechanical and chemical recycling processes, the biotechnological recycling of PET involves enzymatic degradation of the waste PET and the followed bioconversion of degraded PET monomers into value-added chemicals. This approach creates a circular PET economy by recycling waste PET or upcycling it into more valuable products with minimal environmental footprint.

42 ENGINEERING↗

Crystal Plasticity Simulation of Magnesium and Its Alloys: A Review of Recent Advances

Slip and extension twinning are the dominant deformation mechanisms in Magnesium (Mg) and its alloys. Crystal plasticity is a powerful tool to study these deformation mechanisms. Different schemes have incorporated crystal plasticity models to capture different properties, which vary from the simple homogenization Taylor model to the full-scale crystal plasticity finite element model. In the current study, a review of works available in the literature that addresses different properties of Mg and its alloys using crystal plasticity modes is presented. In addition to slip and twinning, detwinning is another deformation mechanism that is activated in Mg and its alloys. The different models that capture detwinning will also be addressed here. Finally, the recent experimental frameworks, such as in-situ neutron diffraction, 3D high energy synchrotron X-ray techniques, and digital image correlation under scanning electron microscopy (SEM-DIC), which are incorporated along crystal plasticity models to investigate the properties of Mg and its alloys, are addressed. Future research directions towards improving the deformation response of Mg and its alloys are identified, which can lead to increased deployment of the lightest structural metal in engineering applications.

36 MATERIALS SCIENCE↗

A Solid State Zwitterionic Plastic Crystal With High Static Dielectric Constant

Solid materials with a high dielectric constant have a wide range of applications in the energy storage field. In this research, an imidazolium-based zwitterion is designed, synthesized, and confirmed to have a plastic crystal phase based on the following experimental and computational evidence: (i) the presence of long-range order with weak intermolecular forces and competing attractive-repulsive interactions along different crystallographic directions; (ii) the observation of more than one endotherm on heating including a solid-solid phase transition at T s-s = −26 °C and melting of the plastic crystal at T m = 72°C; (iii) a low entropy of fusion at melting (2.1 JK −1 mol −1 ); (iv) a strongly anisotropic morphology; (v) relatively fast dynamics originating from short-range degrees of freedom. Furthermore, it exhibits a very high dielectric constant in the plastic crystal solid state (147 at −10°C and 103 at 70°C) due to the rotational degrees of freedom of plastic crystals that arise from weak net intermolecular interactions of zwitterions due to only having two carbons between the anion and cation. This material conveniently remains in the plastic crystal phase within 50 K of ambient temperature. This discovery opens new opportunities in the search for solid-state high dielectric constant materials.

dielectric relaxation↗