Computational Design and Manufacturing of Sustainable Materials through First-Principles and Materiomics

Chemical Reviews, Journal Year: 2023, Volume and Issue: 123(5), P. 2242 - 2275

Published: Jan. 5, 2023

Engineered materials are ubiquitous throughout society and critical to the development of modern technology, yet many current material systems inexorably tied widespread deterioration ecological processes. Next-generation can address goals environmental sustainability by providing alternatives fossil fuel-based reducing destructive extraction processes, energy costs, accumulation solid waste. However, sustainable faces several key challenges including investigation, processing, architecting new feedstocks that often relatively mechanically weak, complex, difficult characterize or standardize. In this review paper, we outline a framework for examining in discuss how recent developments modeling, machine learning, other computational tools aid discovery novel materials. We consider these through lens materiomics, an approach considers holistically incorporating perspectives all relevant scales, beginning with first-principles approaches extending macroscale design from bottom-up. follow examination methods currently applied select examples development, particular emphasis on bioinspired biobased materials, conclude opportunities open challenges.

Language: Английский

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A Review of Computational Models for the Flow of Milled Biomass Part I: Discrete-Particle Models

ACS Sustainable Chemistry & Engineering, Journal Year: 2020, Volume and Issue: 8(16), P. 6142 - 6156

Published: April 3, 2020

Biomass is a renewable and sustainable energy resource. Current design of biomass handling feeding equipment leverage both experiments numerical modeling. This paper reviews the state-of-the-art discrete element methods (DEM) for flow milled (Part I), accompanied by comprehensive review on continuum-based computational models II). The present DEM primarily focused features suitability various particle shape different types because predominant attribute controlling behavior complex-shaped granular material. general strengths weaknesses in applicability those modeling are summarized. In particular, comments provided to balance model capabilities cost development models. To our best knowledge, this first-of-its-kind specifically biomass. Our study indicates that current require further development, calibration, validation based deep understanding contact mechanics experimental data support before they can be reliably used predictive simulations systems.

Language: Английский

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Characterization of particle size and moisture content effects on mechanical and feeding behavior of milled corn (Zea mays L.) stover

Powder Technology, Journal Year: 2022, Volume and Issue: 405, P. 117535 - 117535

Published: May 21, 2022

Interest in biofuels has grown recent years. Unfortunately, biofuel refineries are unable to operate at full capacity due handling and feeding issues as the systems for biomass often poorly designed. To inform more effective reliable systems, this study presents mechanical (moisture, particle size/distribution, bulk density, compressibility, elastic recovery) flow characterization (critical arching distance feed rate a wedge hopper screw feeder) of corn (Zea mays L.) stover. Results showed that size most significant effect on flowability, while moisture content plays role sample with large particles. For example, nominal 3 mm 10% was 44 lb./h, compared 24 lb./h same but larger 25 mm. Samples sizes contents 30% exhibited much smaller differences rate. The former latter 46 such difference within experimental measurement uncertainty. Additionally, critical increases increasing exhibits small dependence content. overall concludes milled stover feedstocks particles exhibit substantially better flowability.

Language: Английский

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Flow characterization of compressible biomass particles using multiscale experiments and a hypoplastic model

Powder Technology, Journal Year: 2021, Volume and Issue: 383, P. 396 - 409

Published: Jan. 23, 2021

Language: Английский

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Computational biomechanical and biodegradation integrity assessment of Mg-based biomedical devices for cardiovascular and orthopedic applications: A review

International Journal of Lightweight Materials and Manufacture, Journal Year: 2022, Volume and Issue: 5(2), P. 251 - 266

Published: Feb. 20, 2022

Magnesium and magnesium based alloys biomaterials are considered the most viable pragmatic choice of selection as biomedical alternatives for tissue repair damaged bones, vascular other biological disorders. Considering sensitivity health implication implanting foreign matter into human system, extensive studies required before clearance clinical trials is given. This often requires rigorous experimental evaluations biomechanical biodegradation properties such biomaterials, which expensive, time consuming practically demanding, several validation protocols. The technical advances in computing power well computational modeling techniques, finite element analysis, have been sort to address these limitations, but very little has catalogued reviews on basis their utilization sundry issues. paper attempts fill this gap by assessing from literature, how effective application analysis evaluation behaviour Mg-based systems use stents, screws, staples, implants orthopedic cardiovascular applications. review focuses factors geometric profile Mg material applicable physical constitutive laws, design parameters, boundary conditions stipulated, simulation outcomes, agreements with data, influence potentials real life designs biomaterial systems. Also, challenges that could affect effectiveness directions future improvements, were covered. will be immense benefit researchers, designers clinicians.

Language: Английский

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Particle size and shape effect of Crumbler® rotary shear-milled granular woody biomass on the performance of Acrison® screw feeder: A computational and experimental investigation

Powder Technology, Journal Year: 2023, Volume and Issue: 427, P. 118707 - 118707

Published: June 8, 2023

Physical experiments and discrete element model (DEM) simulations are conducted to evaluate particle characteristics operation parameter effects on screw feeding performance for rotary shear-milled Douglas fir. Three metrics used: mass flow rate, shaft driving torque, specific energy consumption. The impact of size, size distribution (PSD), rotational speed (rpm), hopper dimensions the investigated. All employed reveal superior flowability 2-mm particles in contrast larger 6-mm counterpart. Remarkably, wider PSD results poorer than two mono-sized particles, proving enhancement achieved by narrower woody feedstock. More importantly, DEM unveil PSD-induced degradation is attributed mechanical interlocking segregation effects. Furthermore, higher rpm causes rate at cost consumption due viscous dissipation changes pattern.

Language: Английский

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A density dependent Drucker-Prager/Cap model for ring shear simulation of ground loblolly pine

Powder Technology, Journal Year: 2020, Volume and Issue: 368, P. 45 - 58

Published: April 19, 2020

Language: Английский

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Flowability of Crumbler Rotary Shear Size-Reduced Granular Biomass: An Experiment-Informed Modeling Study on the Angle of Repose

Frontiers in Energy Research, Journal Year: 2022, Volume and Issue: 10

Published: May 5, 2022

Biomass has potential as a carbon-neutral alternative to petroleum for chemical and energy products. However, complete replacement of fossil fuel is contingent upon efficient processes eliminate undesirable characteristics biomass, e.g., low bulk density, variability, storage-induced quality problems. Mechanical size reduction via comminution processing operation engineer favorable biomass flowability in handling. Crumbler rotary shear mill been empirically demonstrated produce more uniformly shaped particles with higher than hammermilled biomass. This study combines modeling experimentation unveil fundamental understandings the relation between granular particle flow behavior, which elucidate underlying mechanisms guide selection critical parameters. For this purpose, impact material attributes, including (2–6 mm), shape (briquette, chip, clumped-sphere, cube, etc.), surface roughness, on angle repose (AOR) milled pine chips were investigated using discrete element method (DEM) simulations. Forest Concepts system used within same range considered DEM AOR different sets these measured experimentally benchmark results against experimental data. Specific consumption moisture content are technoeconomic analysis. Our show that smaller (2 mm) achieves better followability (i.e., AOR) while cost significantly density almost 6-mm particles. 2-mm size, Crumbles from veneer have properties chips. Contrarily, no significant difference was observed two materials size. Furthermore, simulations, mechanical interlocking found dominant factor determining complex-shaped such pine, cannot be accurately captured by simple shapes (e.g., mono-sphere) rolling resistance model. Conversely, clumped-sphere model alleviates limitation without increasing computational can accurate representation when simulating free-flow behavior.

Language: Английский

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Effects of the Moisture Content on the Flow Behavior of Milled Woody Biomass

ACS Sustainable Chemistry & Engineering, Journal Year: 2023, Volume and Issue: 11(31), P. 11482 - 11489

Published: July 28, 2023

Handling milled biomass particles in equipment like hoppers and feeders has been a long-lasting challenge the bioenergy industry because of poor flowability these low density, high aspect ratio, irregularly shaped particles. The inner pores woody complicate granular flow behavior. When water exists intra- inter-particle with sizes ranging from nanometers to micrometers, intricate processes such as hydrogen bonding, capillary effects, liquid bridge, lubrication occur. However, knowledge how alter bulk behavior is severely lacking. This study investigates loblolly pine chips wedge-shaped considering moisture content. fiber saturation point (FSP) material (30%) was determined through differential scanning calorimetry analysis. compressibility shear resistance were found increase increased content meso-scale testing. Moreover, hopper simulations suggest that effective discharge rate decreases by 50% increasing up FSP, beyond which no apparent influence on discharge. highlights importance quantifying FSP understanding at various contents sheds light trouble-free handling wet industry.

Language: Английский

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SPH Modeling of Biomass Granular Flow: Engineering Application in Hoppers and Augers

ACS Sustainable Chemistry & Engineering, Journal Year: 2024, Volume and Issue: 12(10), P. 4213 - 4223

Published: Feb. 28, 2024

Numerical modeling of granular biomass material flow in handling operations is indispensable to decipher upsets, commonly manifested as clogging and jamming hoppers augers. With a computational tool developed based on smoothed particle hydrodynamics (SPH), we simulated the hopper auger feeding six materials. The good agreement between experimental numerical rates demonstrated capability SPH solver complicated impact physical parameters investigated, major results show that pattern controlled by shear band evolution; collectively influenced opening size, wall friction, packing, compressibility feed rate minimal. These parametric studies validate solver's robustness simulating equipment demonstrate can provide insights about mechanics facilitate design optimize operations.

Language: Английский

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