Reviews of the kinetics of Mechanochemistry: Theoretical and Modeling Aspects

Alrbaihat, Mohammad; Al-Zeidaneen, Firas Khalil; Abu-Afifeh, Qusay

doi:10.1016/j.matpr.2022.06.195

Cited by 9 publications

(6 citation statements)

References 46 publications

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“…Different theoretical approximations have been developed for reactions of reduced complexity, as shown in Table 1 . A detailed discussion can be found in a recent review by Alrbaihat et al [ 103 ].…”

Section: Discussionmentioning

confidence: 99%

Comparison of the Conventional and Mechanochemical Syntheses of Cyclodextrin Derivatives

et al. 2023

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Many scientists are working hard to find green alternatives to classical synthetic methods. Today, state-of-the-art ultrasonic and grinding techniques already drive the production of organic compounds on an industrial scale. The physicochemical and chemical behavior of cyclodextrins often differs from the typical properties of classic organic compounds and carbohydrates. The usually poor solubility and complexing properties of cyclodextrins can require special techniques. By eliminating or reducing the amount of solvent needed, green alternatives can reform classical synthetic methods, making them attractive for environmentally friendly production and the circular economy. The lack of energy-intensive synthetic and purification steps could transform currently inefficient processes into feasible methods. Mechanochemical reaction mechanisms are generally different from normal solution-chemistry mechanisms. The absence of a solvent and the presence of very high local temperatures for microseconds facilitate the synthesis of cyclodextrin derivatives that are impossible or difficult to produce under classical solution-chemistry conditions. Although mechanochemistry does not provide a general solution to all problems, several good examples show that this new technology can open up efficient synthetic pathways.

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Section: Discussionmentioning

confidence: 99%

Comparison of the Conventional and Mechanochemical Syntheses of Cyclodextrin Derivatives

et al. 2023

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“…Mechanochemical reactions can be categorized into two types of reactions: isotropic and directed ones. In the case of directed mechanochemical reactions, the external forces are exerted in specific directions, usually aligned with the existing molecules' symmetry axis, and isotropic mechanochemical reactions refer to the collective application of external forces in all directions in the chemical system [1,2]. Although mechanochemistry is not so widespread and popular in the industry, several mechanochemical phenomena exist in nature-for example, in living biological cells, such as in molecular motors, which convert chemical energy into mechanical work used to contract muscles and so on; see [3].…”

Section: Introductionmentioning

confidence: 99%

Towards Modelling Mechanical Shaking Using Potential Energy Surfaces: A Toy Model Analysis

Odintsov,

Oikonomou

2024

Symmetry

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In this work, we formalize the effect of mechanical shaking by using various forms of an externally exerted force, which may be constant or may be position-dependent, and we examine the changes in the potential energy surfaces that quantify the chemical reaction. We use a simple toy model to model the potential energy surfaces of a chemical reaction, and we study the effect of a constant or position-dependent externally exerted force for various forms of the force. As we demonstrate, the effect of the force can be quite dramatic on the potential energy surfaces, which acquire new stationary points and new Newton trajectories that are distinct from the original ones that were obtained in the absence of mechanochemical effects. We also introduce a new approach to mechanochemical interactions, using a dynamical systems approach for the Newton trajectories. As we show, the dynamical system attractor properties of the trajectories in the phase space are identical to the stationary points of the potential energy surfaces, but the phase space contains much more information regarding the possible evolution of the chemical reaction—information that is quantified by the existence of unstable or saddle fixed points in the phase space. We also discuss how an experimental method for a suitable symmetric liquid solution substance might formalize the effect of shaking via various forms of external force, even in the form of an extended coordinate-dependent force matrix. This approach may experimentally quantify the Epstein effect of shaking in chemical solutions via mechanochemistry methods.

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“…One promising alternative is the depolymerization of polymers in the solid state via mechanically-induced reactions. − Mechanochemical reactions are typically performed in ball mills, in which contacts and collisions between grinding surfaces (balls and reactor wall) supply the energy required to chemically transform the (usually particulate) solid reactants caught between these surfaces. ,− Mechanochemistry has been successfully demonstrated on a laboratory scale for the production of lignocellulosic biomass, , cellulose, − ammonia − and lignin. − Particularly for poly(ethylene terephthalate) (PET), Štrukil and Tricker et al recently demonstrated its complete depolymerization to monomers inside ball mills. Moreover, mechanochemical routes have recently been explored for the depolymerization of various polymers such as polystyrene (PS), , polyethylene (PE), and poly(α-methylstyrene) (PMS) and in the dechlorination of polyvinyl chloride (PVC). , In addition to the ability to efficiently process solid reactants, ball milling is a highly scalable industrial process being utilized in a wide variety of grinding applications, from minerals and cement, to chemicals and pharmaceuticals. − Despite these advantages, mechanochemical reactions are often seen and modeled as “black-boxes”, which hinders the fundamental understanding of mechanically induced reactions .…”

Section: Introductionmentioning

confidence: 99%

“…Moreover, mechanochemical routes have recently been explored for the depolymerization of various polymers such as polystyrene (PS), , polyethylene (PE), and poly(α-methylstyrene) (PMS) and in the dechlorination of polyvinyl chloride (PVC). , In addition to the ability to efficiently process solid reactants, ball milling is a highly scalable industrial process being utilized in a wide variety of grinding applications, from minerals and cement, to chemicals and pharmaceuticals. − Despite these advantages, mechanochemical reactions are often seen and modeled as “black-boxes”, which hinders the fundamental understanding of mechanically induced reactions . In attempts to model mechanochemical reactions, semiempirical models have been proposed across various branches of mechanochemistry. ,,,, However, these models are often limited by extrapolation issues, which restrict their utility in exploring conditions such as reactor geometry or grinding media material that would lead to optimal performance. Therefore, computational frameworks that would enable accurate predictions under other conditions are necessary to realize the use of mechanochemistry for waste processing.…”

Section: Introductionmentioning

confidence: 99%

Modeling Mechanochemical Depolymerization of PET in Ball-Mill Reactors Using DEM Simulations

Anglou,

Chang,

Bradley

et al. 2024

ACS Sustainable Chem. Eng.

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Developing efficient and sustainable chemical recycling pathways for consumer plastics is critical for mitigating the negative environmental implications associated with their end-of-life management. Mechanochemical depolymerization reactions have recently garnered great attention, as they are recognized as a promising solution for solvent-free transformation of polymers to monomers in the solid state. To this end, physics-based models that accurately describe the phenomena within ball mills are necessary to facilitate the exploration of operating conditions that would lead to optimal performance. Motivated by this, in this paper we develop a mathematical model that couples results from discrete element method (DEM) simulations and experiments to study mechanically-induced depolymerization. The DEM model was calibrated and validated via video experimental data and computer vision algorithms. A systematic study on the influence of the ball-mill operating parameters revealed a direct relationship between the operating conditions of the vibrating milling vessel and the total energy supplied to the system. Moreover, we propose a linear correlation between the high-fidelity DEM simulation results and experimental monomer yield data for poly(ethylene terephthalate) depolymerization, linking mechanical and energetic variables. Finally, we train a reduced-order model to address the high computational cost associated with DEM simulations. The predicted working variables are used as inputs to the proposed mathematical expression which allows for the fast estimation of monomer yields.

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Reviews of the kinetics of Mechanochemistry: Theoretical and Modeling Aspects

Cited by 9 publications

References 46 publications

Comparison of the Conventional and Mechanochemical Syntheses of Cyclodextrin Derivatives

Comparison of the Conventional and Mechanochemical Syntheses of Cyclodextrin Derivatives

Towards Modelling Mechanical Shaking Using Potential Energy Surfaces: A Toy Model Analysis

Modeling Mechanochemical Depolymerization of PET in Ball-Mill Reactors Using DEM Simulations

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