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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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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Go with the Flow: Additives to Improve the Flowability of Crumbled Corn Stover

ACS Sustainable Chemistry & Engineering, Journal Year: 2025, Volume and Issue: 13(2), P. 731 - 736

Published: Jan. 9, 2025

Magnesium stearate (MgSt), a common flow additive and anticaking agent, was applied to corn stover feedstocks with three particle sizes. The material handling properties of dry, 15%, 30% moisture content were measured Freeman FT-4 powder rheometer mass hopper calculations. While hydrated biomass typically exhibits poor flowability, introducing MgSt led significant increase in flowability for dry 15% feedstocks, less impact at content. Inverse gas chromatography showed decrease, up 40%, the surface energy MgSt-coated stover. may not be ideal biofuel or chemical production, this study highlights potential additives reduce adhesive cohesive forces, improving feedstock handling.

Language: Английский

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Machine Learning Assisted Cross-Scale Hopper Design for Flowing Biomass Granular Materials

ACS Sustainable Chemistry & Engineering, Journal Year: 2025, Volume and Issue: 13(16), P. 5838 - 5851

Published: April 16, 2025

The promise of biomass-derived biofuels is often overshadowed by intricate material handling challenges such as hopper clogging and screw feeder jamming. These issues stem from the knowledge gap among particle-scale properties (e.g., particle size), bulk-scale attributes relative density), macro-scale equipment design inclination), flow performance probability clogging). This work combines physical experiments, validated numerical simulations, data augmentation to develop a machine learning-based for flowing granular woody biomass materials. behavior simulated against tests utilizing developed smoothed hydrodynamics (SPH) solver modified hypoplastic model. A comprehensive evaluation performance, including rate, stability, pattern, conducted on an extensive set encompassing various sizes, moisture contents, densities, operating conditions. feed-forward neural network trained optimized with this correlate cross-scale metrics. results reveal promising predictive accuracy seen unseen sets. Further how input affect predicted metrics carried out. indicate that opening width primarily dictates throughput, while density, wall friction, inclination angle, collectively impact stability. Additionally, patterns are predominantly governed angle. Moreover, potential found be exclusively characterized index dedicated combination high dense packing, smooth low angles, small widths substantially elevates risk unstable flows clogging. study serves potent tool milled materials in hoppers all stakeholders biorefineries manufacturing.

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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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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The role of flexural particles in the shear flow of pine residue biomass: An experiment-informed DEM simulation study

Powder Technology, Journal Year: 2024, Volume and Issue: 440, P. 119771 - 119771

Published: April 17, 2024

An experiment-informed discrete particle simulation study was performed to investigate the role of flexural particles in shear flow milled pine residues. Physical anatomical fraction samples were tested an FT4 powder rheometer. A chip model for bark/stem chips and a fiber needles proposed DEM. The simulations show mixed fibers/chips require higher force torque drive than pure or fibers. mass flexibility fibers reveal nonlinear inter-dependency on impacting fibers/chips. Polydisperse well match needle-rich attributes, while polydisperse agree reasonably with bark/stem-rich samples. DEM indicates that flowability residue biomass is determined collectively by various material attributes fractions, which must be considered when developing preprocessing methods conversion-ready adequate handling performance.

Language: Английский

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