The properties of asphaltene at the oil-water interface: A molecular dynamics simulation

Lv, Guochun; Gao, Fengfeng; Liu, Guokui; Yuan, Shiling

doi:10.1016/j.colsurfa.2016.11.066

Cited by 52 publications

(38 citation statements)

References 38 publications

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“…Molecular dynamics (MD) simulation has been extensively used to investigate the molecular aggregation of polyaromatic compounds in solvent systems. − The adsorption of model compounds with charged and uncharged terminal groups at the oil–water interface was studied, and the stacked polyaromatic rings were identified to be orthogonally oriented to the oil–water interface. The results are in agreement with the experimental results of the perylene-based model compounds.…”

Section: Introductionmentioning

confidence: 99%

“…The results showed that van der Waals forces are the major driving force for the observed adsorption . Increasingly, more MD simulation studies on aggregation and adsorption of polyaromatic compounds at oil–water or oil–solid interfaces have been published recently. ,, In summary, Boek et al reviewed the insights and limitations of molecular dynamics simulation methods on studying asphaltene aggregation . These authors provided a critical view on MD simulations as applied to asphaltene molecules from a number of aspects, including asphaltene structures, simulation systems and modeling, simulation details, analysis methods, etc.…”

Section: Introductionmentioning

confidence: 99%

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Synergistic Adsorption of Polyaromatic Compounds on Silica Surfaces Studied by Molecular Dynamics Simulation

Xiong

Cao

et al. 2018

J. Phys. Chem. C

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Adsorption on silica surfaces of polyaromatic compounds, N-(1-hexylhepyl)-N′-(5-carboxylicpentyl)-perylene-3,4,9,10-tetracarboxylic bisimide (C5Pe) and N-(1-undecyldodecyl)-N′-(5-carboxylicpentyl)-perylene-3,4,9,10-tetracarboxylic bisimide (C5PeC11), individually and their binary mixture in heptol (mixture of heptane and toluene as oil) solutions were studied by molecular dynamics (MD) simulation, quartz crystal microbalance with dissipation (QCM-D), and atomic force microscopy (AFM). The MD simulation results showed that C5Pe molecules tend to aggregate and form a large cluster rapidly in the oil phase, reducing the energy of the system. In contrast, C5PeC11 molecules with higher solubility tend to disperse in the system. As a result, C5PeC11 molecules exhibited a stronger adsorption than C5Pe molecules on silica surfaces. In the binary mixture system, the overall solubility is only slightly lower than that in the C5PeC11 system due to the association of C5Pe with C5PeC11 molecules through π–π stacking and T-stacking interactions, leading to more polyaromatic compounds available for adsorption onto silica surfaces. The enhanced adsorption of both polyaromatic compounds on silica surfaces clearly illustrates the synergy of adsorption in the mixed systems of C5Pe and C5PeC11 as compared with the systems of their individual species. The adsorption characteristics revealed in MD simulations were confirmed by QCM-D measurement and AFM imaging. The observed synergy of adsorption provides insights into molecular assembly at silica–oil interfaces for the fabrication of devices or sheds lights on petroleum processing.

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Section: Introductionmentioning

confidence: 99%

Section: Introductionmentioning

confidence: 99%

Synergistic Adsorption of Polyaromatic Compounds on Silica Surfaces Studied by Molecular Dynamics Simulation

Xiong

Cao

et al. 2018

J. Phys. Chem. C

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“…Molecular dynamics simulations (MDS) provide an effective method for the generation of complementary information at the atomic level, which is difficult to obtain experimentally [39][40][41][42]. The behavior of an ODA monolayer at the air/salt solution interface and the effect of anions have been further investigated through MDS.…”

Section: Molecular Dynamics Simulationmentioning

confidence: 99%

Specific anion effects on adsorption and packing of octadecylamine hydrochloride molecules at the air/water interface

Wang

et al. 2017

Colloids and Surfaces A: Physicochemical and Engineering Aspect

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The spread of collector molecules on bubble surfaces in salt solution is a fundamental phenomenon in the froth flotation of soluble salts, such as KCl, and consideration of ionic effects on adsorption behavior and packing of collector molecules at the air/solution interface is appropriate for study. In this work, specific anion effects on the adsorption and packing of one common collector (octadecylamine hydrochloride, ODA) at the air/water interface were investigated by employing a combination of surface pressure measurements, sum frequency vibrational spectroscopy (SFVS) and molecular dynamics simulations (MDS). The results from experiments and MDS showed that the addition of external anions disturb the arrangement of ODA molecules due to the penetration of these anions from the water subphase into the ODA monolayer at the air/water interface. During monolayer compression, the penetrated anions might be driven back to the water subphase by electrostatic forces and the added compression force. These anions could screen the charge of -NH 3 groups resulting in a reduction of the minimum area of the ODA molecule (A min ) for the solid phase state of the monolayer. With the exception of the sulfate anion, the added anions increase hydrogen bonding of interfacial water molecules at the air/water interface. These results allow for a better understanding of the anionic effect on adsorption and packing of ODA molecules at the air/water interface, and might therefore provide new insights into froth flotation of soluble salts and should help to improve soluble salt flotation technology.

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“…With excessive exploitation, most oilfields have reached the high water cut stage, a circumstance in which crude-oil-in-water emulsion was usually generated in the produced liquids [ 8 , 9 ]. In the case of heavy oil production, the ubiquitous asphaltene acts as natural emulsifier to readily adsorb on the oil/water interface and dramatically enhance the emulsion stability [ 10 , 11 , 12 ]. The extremely stable emulsion can cause serious problems to the downstream process, such as the generation of large amounts of polluting oily wastewater [ 13 , 14 ].…”

Section: Introductionmentioning

confidence: 99%

Demulsification of Heavy Oil-in-Water Emulsion by a Novel Janus Graphene Oxide Nanosheet: Experiments and Molecular Dynamic Simulations

Wang

et al. 2022

Molecules

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Various nanoparticles have been applied as chemical demulsifiers to separate the crude-oil-in-water emulsion in the petroleum industry, including graphene oxide (GO). In this study, the Janus amphiphilic graphene oxide (JGO) was prepared by asymmetrical chemical modification on one side of the GO surface with n-octylamine. The JGO structure was verified by Fourier-transform infrared spectra (FTIR), transmission electron microscopy (TEM), and contact angle measurements. Compared with GO, JGO showed a superior ability to break the heavy oil-in-water emulsion with a demulsification efficiency reaching up to 98.25% at the optimal concentration (40 mg/L). The effects of pH and temperature on the JGO’s demulsification efficiency were also investigated. Based on the results of interfacial dilatational rheology measurement and molecular dynamic simulation, it was speculated that the intensive interaction between JGO and asphaltenes should be responsible for the excellent demulsification performance of JGO. This work not only provided a potential high-performance demulsifier for the separation of crude-oil-in-water emulsion, but also proposed novel insights to the mechanism of GO-based demulsifiers.

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The properties of asphaltene at the oil-water interface: A molecular dynamics simulation

Cited by 52 publications

References 38 publications

Synergistic Adsorption of Polyaromatic Compounds on Silica Surfaces Studied by Molecular Dynamics Simulation

Synergistic Adsorption of Polyaromatic Compounds on Silica Surfaces Studied by Molecular Dynamics Simulation

Specific anion effects on adsorption and packing of octadecylamine hydrochloride molecules at the air/water interface

Demulsification of Heavy Oil-in-Water Emulsion by a Novel Janus Graphene Oxide Nanosheet: Experiments and Molecular Dynamic Simulations

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