A juxtaposed review on adsorptive removal of PFAS by metal-organic frameworks (MOFs) with carbon-based materials, ion exchange resins, and polymer adsorbents

Chemosphere, Год журнала: 2022, Номер 311, С. 136933 - 136933

Опубликована: Окт. 21, 2022

Язык: Английский

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Molecular simulation-based insights into dye pollutant adsorption: A perspective review

Advances in Colloid and Interface Science, Год журнала: 2024, Номер 333, С. 103281 - 103281

Опубликована: Авг. 24, 2024

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 such as molecular dynamics (MD), Monte Carlo (MC) simulations, quantum mechanics (QM) calculations, machine learning (ML) are powerful tools used study predict adsorption processes of dyes on adsorbents. These provide detailed insights into interactions mechanisms involved, which can be crucial designing systems. MD detailing arrangements, dyes' behaviour interaction energies with They simulate entire process, including surface diffusion, solvent layer penetration, physisorption. QM especially density functional theory (DFT), determine structures reactivity descriptors, aiding in understanding mechanisms. identify stable configurations like hydrogen bonding electrostatic forces. MC simulations equilibrium properties by sampling configurations. ML proven highly effective predicting optimizing processes. models offer significant advantages over traditional methods, higher accuracy ability handle complex datasets. optimize conditions, clarify adsorbent functionalization roles, removal efficiency under conditions. This research explores MD, MC, QM, approaches connect macroscopic phenomena. Probing these techniques provides energetics pollutants surfaces. The findings will aid developing new materials removal. review has implications remediation, offering a comprehensive at scales. Merging microscopic data observations enhances knowledge pollutant adsorption, laying groundwork efficient, technologies. Addressing growing challenges ecosystem protection, contributes cleaner, more future. • Enviro concern drives eco-friendly Computation unveils Study bridges dynamics, Carlo, mechanics. Insights inform novel adsorbents Integration shapes greener solutions.

Язык: Английский

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Enhanced adsorption of short-chain perfluorobutanoic acid by functionalized periodic mesoporous organosilica: Performance and mechanisms

Journal of Hazardous Materials, Год журнала: 2023, Номер 449, С. 131047 - 131047

Опубликована: Фев. 20, 2023

Язык: Английский

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Computational Investigation of Structure–Function Relationship in Fluorine-Functionalized MOFs for PFOA Capture from Water

The Journal of Physical Chemistry C, Год журнала: 2023, Номер 127(6), С. 3204 - 3216

Опубликована: Фев. 3, 2023

A strategy that can be used to develop metal–organic frameworks (MOFs) capture per- and poly-fluoroalkyl substances (PFAS) from water is functionalizing them with fluorine moieties. We investigated different fluorine-functionalization strategies their performance in removing PFAS using molecular simulations. Perfluorooctanoic acid (PFOA), one of the most widely encountered sources, was as probe molecule. Our simulations show functionalization by incorporating fluorinated anions bridging ligands MOFs creates additional binding sites for PFOA; however, same also attract molecules, which casts doubt on potential use. In contrast, trifluoromethyl or substitution MOF results higher hydrophobicity. However, pores this method should have optimum size accommodate PFOA. Likewise, post-synthetic through grafting perfluorinated alkanes showed increased PFOA affinity. Fluorine-functionalized high hydrophobicity optimized pore sizes effectively at very low concentrations

Язык: Английский

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A Comprehensive Review of Novel Adsorbents for Per- and Polyfluoroalkyl Substances in Water

ACS ES&T Water, Год журнала: 2024, Номер 4(4), С. 1191 - 1205

Опубликована: Март 8, 2024

Recent literature has seen a significant surge in studies focusing on new adsorbent materials for per- and polyfluoroalkyl substances (PFASg), class of contaminants found natural waters worldwide that pose considerable threat to human environmental health. Despite growing interest, the fundamental mechanisms PFAS adsorption these are not fully understood, thus hindering progress developing effective solutions removal. This Review aims bridge knowledge gap by offering critical appraisal recent innovations specifically designed treating PFAS. Strategies aimed at enhancing nanopore capacity or introducing anion-exchange capabilities have shown promise. Innovative such as carbon nanotubes, graphene, graphene oxide evaluated. Modified clay-based silica-based adsorbents demonstrated efficacy removing PFAS, driven hydrophobic effect, Coulombic interactions, electrostatic interactions. Polymers, ranging from types synthetic variants, promise removal across wide pH range. We discuss including F–F ion-pair adsorption, ion exchange chemically thermally modified provide general guideline design adsorbents. offers holistic view advances related materials.

Язык: Английский

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Insights into PFAS environmental fate through computational chemistry: A review

The Science of The Total Environment, Год журнала: 2024, Номер 926, С. 171738 - 171738

Опубликована: Март 15, 2024

Язык: Английский

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Adsorption behavior of long-chain perfluoroalkyl substances on hydrophobic surface: A combined molecular characterization and simulation study

Water Research, Год журнала: 2023, Номер 239, С. 120074 - 120074

Опубликована: Май 12, 2023

Язык: Английский

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Cyclodextrin-derived materials: From design to promising applications in water treatment

Coordination Chemistry Reviews, Год журнала: 2023, Номер 502, С. 215613 - 215613

Опубликована: Дек. 20, 2023

Язык: Английский

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Computational Chemistry as Applied in Environmental Research: Opportunities and Challenges

ACS ES&T Engineering, Год журнала: 2023, Номер 4(1), С. 66 - 95

Опубликована: Окт. 12, 2023

The constant development of computer systems and infrastructure has allowed computational chemistry to become an important component environmental research. In the past decade, application quantum classical mechanical calculations model understand increased exponentially. this review, we highlight various applications techniques in areas research (e.g., wastewater/air treatment, sensing, biodegradation). We briefly describe each approach, starting with principle methods followed by molecular mechanics (MM), dynamics (MD), hybrid QM/MM methods. recent introduction artificial intelligence machine learning their potential disrupt field are also discussed. Challenges current future directions address them presented.

Язык: Английский

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Tripodal receptor cross-linked polymer as a promising adsorbent for iodine vapor capture and adsorption from water

Polymer, Год журнала: 2024, Номер 294, С. 126688 - 126688

Опубликована: Янв. 17, 2024

Язык: Английский

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