Molecular dynamics study of oil detachment from an amorphous silica surface in water medium

Chen, Jiaxuan; Si, Hao; Chen, Wenyang

doi:10.1016/j.apsusc.2015.06.138

Cited by 15 publications

(7 citation statements)

References 29 publications

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“…Another key process for the oil cleanup and bioavailability assessment is its detachment from the soil in aqueous medium. For example, cyclodextrins are nontoxic and biodegradable aqueous solvents for hydrocarbon recovery from contaminated soils, which also offer an alternative method for fast evaluation of hydrocarbon bioavailability due to the linear relationship observed between extractability and biodegradability. , The oil release from the smooth surface of soil minerals in the water medium (e.g., pure water and surfactant solution) has been well documented, which highlighted the key role of water channel formation for the oil detachment. ,− However, little has been discussed regarding the mechanisms for oil release from the grooves of a rough surface in water or cylodextrin solutions. It is known that cyclodextrins can form an inclusion complex with organic molecules due to their hydrophobic cavity, but our recent study demonstrated that only 4% of the selected hydrocarbon molecules were indeed entrapped inside the cavity of β-cyclodextrin when they were used for extraction at the oil–water interface .…”

Section: Introductionmentioning

confidence: 99%

Insights into the Oil Adsorption and Cyclodextrin Extraction Process on Rough Silica Surface by Molecular Dynamics Simulation

et al. 2018

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Molecular dynamics simulation was performed to investigate the adsorption and aqueous extraction of oil contaminants on silica surface with various roughness. The oil dispersion and immersion were characterized by molecular configuration, adsorption energy, and contact angle, while the oil detachment in water and cyclodextrin solution was evaluated by the overall extractability, extractability from the individual groove, and free energy analysis. Results demonstrated that the main resistance for oil release from the relatively shallow grooves was the strong intermolecular interactions among the oil molecules orderly stacked inside the grooves. It highlighted the role of cyclodextrin in breaking through the energy barrier for pulling out one oil molecule from the tightly stacked oil structure, which resulted in the fast release of the remaining oil. Previous studies attributed the oil extraction to the sequestration of oil into the hydrophobic cavity of cyclodextrin, while our results demonstrated that such an inclusion process was critical in initially destroying the stable structure of the oil compacted inside the grooves but contributed little afterward. To the best of our knowledge, this was the first molecular-level study on the cyclodextrin-aided oil detachment from a mineral surface, which improves our understanding of the oil cleanup mechanisms during aqueous extraction.

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Section: Introductionmentioning

confidence: 99%

Insights into the Oil Adsorption and Cyclodextrin Extraction Process on Rough Silica Surface by Molecular Dynamics Simulation

et al. 2018

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“…When the water molecules continue driving the asphaltenes away, the water layer is formed between asphaltenes and silica. The asphaltene molecules are finally driven to partially detach from the silica surface [47][48][49][50].…”

Section: Effect Of Inside Heteroatomsmentioning

confidence: 99%

Effects of the N, O, and S heteroatoms on the adsorption and desorption of asphaltenes on silica surface: A molecular dynamics simulation

Bai

Liu

et al. 2019

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106

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“…The interaction between substrate and contaminant is crucial in maintaining cleanliness at the interface 16 . Previous studies have utilized simulations to investigate contaminant adsorption on ideal surfaces, revealing the potential for oily substances to contaminate fused silica components, with oil molecules tending to align themselves in a laminar fashion 17 .…”

Section: Introductionmentioning

confidence: 99%

Influence of surface roughness on interfacial adsorption and laser ablation mechanisms of organic contaminants on fused silica

Wang,

Bai,

Guo

et al. 2023

Pacific-Rim Laser Damage 2023: Optical Materials for High-Power Lasers

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Molecular dynamics study of oil detachment from an amorphous silica surface in water medium

Cited by 15 publications

References 29 publications

Insights into the Oil Adsorption and Cyclodextrin Extraction Process on Rough Silica Surface by Molecular Dynamics Simulation

Insights into the Oil Adsorption and Cyclodextrin Extraction Process on Rough Silica Surface by Molecular Dynamics Simulation

Effects of the N, O, and S heteroatoms on the adsorption and desorption of asphaltenes on silica surface: A molecular dynamics simulation

Influence of surface roughness on interfacial adsorption and laser ablation mechanisms of organic contaminants on fused silica

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