Molecular simulation-based insights into dye pollutant adsorption: A perspective review Article Swipe
Iman Salahshoori
,
Qilin Wang
,
Marcos A.L. Nobre
,
Amir H. Mohammadi
,
Elmuez A. Dawi
,
Hossein Ali Khonakdar
·
YOU?
·
· 2024
· Open Access
·
· DOI: https://doi.org/10.1016/j.cis.2024.103281
YOU?
·
· 2024
· Open Access
·
· DOI: https://doi.org/10.1016/j.cis.2024.103281
Growing concerns about environmental pollution have highlighted the need for efficient and sustainable methods to remove dye contamination from various ecosystems. In this context, computational methods such as molecular dynamics (MD), Monte Carlo (MC) simulations, quantum mechanics (QM) calculations, and machine learning (ML) methods are powerful tools used to study and predict the adsorption processes of dyes on various adsorbents. These methods provide detailed insights into the molecular interactions and mechanisms involved, which can be crucial for designing efficient adsorption systems. MD simulations, detailing molecular arrangements, predict dyes' adsorption behaviour and interaction energies with adsorbents. They simulate the entire adsorption process, including surface diffusion, solvent layer penetration, and physisorption. QM calculations, especially density functional theory (DFT), determine molecular structures and reactivity descriptors, aiding in understanding adsorption mechanisms. They identify stable adsorption configurations and interactions like hydrogen bonding and electrostatic forces. MC simulations predict equilibrium properties and adsorption energies by sampling molecular configurations. ML methods have proven highly effective in predicting and optimizing dye adsorption processes. These models offer significant advantages over traditional methods, including higher accuracy and the ability to handle complex datasets. These methods optimize adsorption conditions, clarify adsorbent functionalization roles, and predict dye removal efficiency under various conditions. This research explores MD, MC, QM, and ML approaches to connect molecular interactions with macroscopic adsorption phenomena. Probing these techniques provides insights into the dynamics and energetics of dye pollutants on adsorption surfaces. The findings will aid in developing and optimizing new materials for dye removal. This review has significant implications for environmental remediation, offering a comprehensive understanding of adsorption at various scales. Merging microscopic data with macroscopic observations enhances knowledge of dye pollutant adsorption, laying the groundwork for efficient, sustainable removal technologies. Addressing the growing challenges of ecosystem protection, this study contributes to a cleaner, more sustainable future.
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Metadata
- Type
- review
- Language
- en
- Landing Page
- https://doi.org/10.1016/j.cis.2024.103281
- OA Status
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- Cited By
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- OpenAlex ID
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All OpenAlex metadata
Raw OpenAlex JSON
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https://doi.org/10.1016/j.cis.2024.103281Digital Object Identifier
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Molecular simulation-based insights into dye pollutant adsorption: A perspective reviewWork title
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reviewOpenAlex work type
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enPrimary language
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2024Year of publication
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2024-08-24Full publication date if available
- Authors
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Iman Salahshoori, Qilin Wang, Marcos A.L. Nobre, Amir H. Mohammadi, Elmuez A. Dawi, Hossein Ali KhonakdarList of authors in order
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https://doi.org/10.1016/j.cis.2024.103281Publisher landing page
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YesWhether a free full text is available
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hybridOpen access status per OpenAlex
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https://doi.org/10.1016/j.cis.2024.103281Direct OA link when available
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Adsorption, Perspective (graphical), Pollutant, Environmental chemistry, Chemistry, Materials science, Nanotechnology, Environmental science, Computer science, Physical chemistry, Organic chemistry, Artificial intelligenceTop concepts (fields/topics) attached by OpenAlex
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65Total citation count in OpenAlex
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2025: 60, 2024: 5Per-year citation counts (last 5 years)
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10Other works algorithmically related by OpenAlex
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