Mechanistic Analysis of the Pyrolysis of Vegetable Glycerin: A Reactive Force Field – Molecular Dynamics Study

AlGemayel, Christina; Zeaiter, Joseph; Talih, Soha; Saliba, Najat A.; Shihadeh, Alan

doi:10.30919/es885

Cited by 2 publications

(2 citation statements)

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“…These choices greatly influence the accuracy of the obtained results. Furthermore, in some systems involving highly charged or reactive species, quantum mechanical effects might be significant . Incorporating these effects through methods such as quantum mechanics/molecular mechanics (QM/MM) simulations introduces an additional layer of complexity.…”

Section: Discussionmentioning

confidence: 99%

Perspectives on Theoretical Models and Molecular Simulations of Polymer Brushes

Tang,

Liu,

Zhang

et al. 2023

Langmuir

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Polymer brushes have witnessed extensive utilization and progress, driven by their distinct attributes in surface modification, tethered group functionality, and tailored interactions at the nanoscale, enabling them for various scientific and industrial applications of coatings, sensors, switchable/responsive materials, nanolithography, and lab-on-a-chips. Despite the wealth of experimental investigations into polymer brushes, this review primarily focuses on computational studies of antifouling polymer brushes with a strong emphasis on achieving a molecular-level understanding and structurally designing antifouling polymer brushes. Computational exploration covers three realms of thermotical models, molecular simulations, and machine-learning approaches to elucidate the intricate relationship between composition, structure, and properties concerning polymer brushes in the context of nanotribology, surface hydration, and packing conformation. Upon acknowledging the challenges currently faced, we extend our perspectives toward future research directions by delineating potential avenues and unexplored territories. Our overarching objective is to advance our foundational comprehension and practical utilization of polymer brushes for antifouling applications, leveraging the synergy between computational methods and materials design to drive innovation in this crucial field.

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Section: Discussionmentioning

confidence: 99%

Perspectives on Theoretical Models and Molecular Simulations of Polymer Brushes

Tang,

Liu,

Zhang

et al. 2023

Langmuir

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“…The products found in the concrete and liquid phases are known as biochar and bio-oil, respectively, while different synthesis gases can be found in the gaseous phase . Other applications of pyrolysis include biofuel production (Mohamed & Li, 2023), design of recycling processes for waste cable sheath (Meng et al, 2022), production of activated carbon, preparation of vegetable glycerine (AlGemayel et al, 2023), fabrication of thin films of magnesium oxide (MgO) (Mhetre et al, 2022), production of propylene glycol (AlGemayel et al, 2022), liquid petrochemicals (Singh, 2022), and treatment of waste polymers (Pan et al, 2021). Figure 4 presents a flow diagram of the pyrolysis method and its by-products.…”

Section: Pyrolysismentioning

confidence: 99%

Biochar produced from waste‐based feedstocks: Mechanisms, affecting factors, economy, utilization, challenges, and prospects

Ahmed,

Mehejabin,

Chowdhury

et al. 2024

GCB Bioenergy

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Biochar possesses unique characteristics, including a substantial surface area, a high carbon content, sufficient capacity for cation exchange, and a robust structure. However, biochar contains hazardous pollutants like volatile organic compounds that harm soil properties and functionality. Although several studies on biochar production from various feedstocks have been undertaken in recent years, several issues about feedstock preparation, economic feasibility, influencing factors, and the proper utilization of biochar production processes need to be addressed. This paper thus addresses these issues by providing potential solutions identified through a comprehensive review. Slow pyrolysis of lignocellulosic biomass and Acacia nilotica yields biochar from 20 to 52 wt% at various temperatures and residence times. Biochar yield varies from 29 to 48.3 wt% when waste tires and corn stalks are rapidly pyrolyzed at higher temperatures and for shorter periods. Torrefaction of algal biomass at moderate temperatures with different residence times can result in a substantial yield of 50–60 wt%. However, the variability and heterogeneity of waste feedstocks pose potential challenges affecting biochar's quality and properties. Given its widespread use in carbon sequestration, soil remediation, wastewater purification, and organic waste composting, the mechanisms of biochar production in environmental usage need to be investigated.

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Mechanistic Analysis of the Pyrolysis of Vegetable Glycerin: A Reactive Force Field – Molecular Dynamics Study

Cited by 2 publications

References 0 publications

Perspectives on Theoretical Models and Molecular Simulations of Polymer Brushes

Perspectives on Theoretical Models and Molecular Simulations of Polymer Brushes

Biochar produced from waste‐based feedstocks: Mechanisms, affecting factors, economy, utilization, challenges, and prospects

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