Adsorption of C5Pe molecules on silica surfaces with different hydrophobicity studied by molecular dynamics simulation

Ji, Deluo; Liu, Gang; Zhang, Xiaolai; Zhang, Changqiao; Yuan, Shiling

doi:10.1016/j.apsusc.2019.143624

Cited by 34 publications

(16 citation statements)

References 42 publications

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“…Asphaltenes and resins have polyphenylene rings with strong hydrophobicity, so more aggregation by face-to-face stacking occurs between asphaltenes and resins. This is consistent with our previous study …”

Section: Resultssupporting

confidence: 94%

“…The adsorption strength of silica to oil molecules in different systems mainly depends on the properties of the silica surface. The hydrogen-bonding interaction between the silica interface and asphaltenes is the main factor affecting adsorption . Therefore, the function of hydrogen bonding between silica surface and asphaltenes and resins with time evolution is calculated, but there is no hydrogen-bonding interaction force in the fully hydrophobic system.…”

Section: Resultsmentioning

confidence: 99%

“…Three silica slabs with different hydrophilic and hydrophobic interfaces (fully hydrophilic, 50% hydrophobic, and fully hydrophobic) were selected. Their configuration and force field parameters were fully adopted from our previous paper . The silica slabs were created by Materials Studio (MS) software.…”

Section: Methodsmentioning

confidence: 99%

“…Their configuration and force field parameters were fully adopted from our previous paper. 44 The silica slabs were created by Materials Studio (MS) software. The difference in hydrophilicity is controlled by changing the ratio of the number of hydrophilic active sites.…”

Section: Methodsmentioning

confidence: 99%

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Molecular Dynamics Study on the Adsorption of Heavy Oil Drops on a Silica Surface with Different Hydrophobicity

Gang

Zhang

et al. 2020

Energy Fuels

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Adsorption of oil droplets on different hydrophilic and hydrophobic silica surfaces was studied by molecular dynamics simulations. The surfaces included fully hydrophilic, 50% hydrophobic, and fully hydrophobic silica, and the oil droplet belongs to a heavy oil drop containing asphaltenes and resins. The simulated results showed that the oil droplet is easier to adsorb on the fully hydrophobic system, and the oil phase moves faster than that on the other silica surface. After adsorption of the oil drop finished, the asphaltene and resin molecules on different surfaces showed different aggregated structure. On the fully hydrophilic surface, the asphaltene and resin molecules aggregate through a face-to-face stacking interaction, and they adsorbed vertically on the silica surface. This is attributed to formation of hydrogen bonding between the model molecules (asphaltenes and resins) and the silica surface. This result indicates that the hydrophilic surface has a stronger interaction with the asphaltenes and resins than the other surfaces. The calculated free energy of adsorption of the model molecules on different surfaces further proves that the fully hydrophilic surface has a stronger adsorption capacity to heavy oil drop.

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Section: Resultssupporting

confidence: 94%

Section: Resultsmentioning

confidence: 99%

Section: Methodsmentioning

confidence: 99%

Section: Methodsmentioning

confidence: 99%

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Molecular Dynamics Study on the Adsorption of Heavy Oil Drops on a Silica Surface with Different Hydrophobicity

Gang

Zhang

et al. 2020

Energy Fuels

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“…), and polyaromatic structures in asphaltene and other additives such as the flooding polymer. These groups can easily form hydrogen bonds with the silanol hydroxyls present on the glass surface, and the strong adherence of these groups to the glass surface gives rise to wall hanging. − Even a high temperature such as 80 °C is insufficient to overcome all of the adsorptive interactions. Therefore, some amount of aging oil is present on the inner wall of each bottle.…”

Section: Resultsmentioning

confidence: 99%

Proanthocyanidin-Based Polyether Demulsifiers for the Treatment of Aging Oil Emulsions

Chen

et al. 2020

Energy Fuels

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To separate the aging oil emulsions on offshore platforms, a series of polyether demulsifiers based on proanthocyanidins were synthesized, and a dehydration ratio of 94.4% can be obtained at a dosage of 100 mg/L and 70 °C within 120 min. The exceptional performance is due to the multibranched structure and multiaromatic core of the demulsifier, as revealed in our previous work. Meanwhile, the moderate molecular weight, high hydrophilicity, and high interfacial activity of the demulsifier also improve its performance. To understand the distribution of the demulsifier molecules after demulsification and elucidate the demulsification mechanism, partition coefficient (K pc) measurements were performed using the fluorescence labeling method. The results demonstrate that the demulsifier molecules are mainly present in the oil phase and the high K pc values favor demulsification. Furthermore, a high dehydration ratio can be achieved when the demulsifier has a strong ability to reduce the elastic modulus of aging oil emulsions, as illustrated by the rheological results. To confirm the practical applicability of the demulsifiers on offshore platforms, pilot production on a ton scale was carried out and the pilot product was found to exhibit excellent performance that was essentially the same as that of the laboratory sample.

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Key roles of electron cloud density and configuration in the adsorption of sulfonamide antibiotics on carbonaceous materials: Molecular dynamics and quantum chemical investigations

Chen

Wang

et al. 2021

Applied Surface Science

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Adsorption of C5Pe molecules on silica surfaces with different hydrophobicity studied by molecular dynamics simulation

Cited by 34 publications

References 42 publications

Molecular Dynamics Study on the Adsorption of Heavy Oil Drops on a Silica Surface with Different Hydrophobicity

Molecular Dynamics Study on the Adsorption of Heavy Oil Drops on a Silica Surface with Different Hydrophobicity

Proanthocyanidin-Based Polyether Demulsifiers for the Treatment of Aging Oil Emulsions

Key roles of electron cloud density and configuration in the adsorption of sulfonamide antibiotics on carbonaceous materials: Molecular dynamics and quantum chemical investigations

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