Understanding Adsorption of Violanthrone-79 as a Model Asphaltene Compound on Quartz Surface Using Molecular Dynamics Simulations

Lan, Tu; Zeng, Hongbo; Tang, Tian

doi:10.1021/acs.jpcc.8b09712

Cited by 30 publications

(34 citation statements)

References 95 publications

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“…Water molecules were described by the well-tested simple-point charge (SPC) model . Previous simulations using the obtained topologies have predicted properties consistent with experimental studies, − , for example, bulk density of toluene, toluene/water interfacial tension (IFT) and how it is affected by temperature, salinity and the presence of VO-79, − and the formation of the GO–humic acid sandwich complex, to name a few.…”

Section: Methodsmentioning

confidence: 63%

Molecular Dynamics Study on the Mechanism of Graphene Oxide to Destabilize Oil/Water Emulsion

2019

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Previous experiments have demonstrated the capability of graphene oxide (GO) to destabilize oil-in-water (O/W) and water-in-oil (W/O) emulsions, although there are debates on the underlying mechanism. Using molecular dynamics simulations, this work targets an atomistic-level understanding of the mechanism for GO to destabilize O/W and W/O emulsions in the presence of violanthrone-79 (VO-79), a model compound for asphaltene. For both types of emulsions, a GO/VO-79 binary film is formed on the oil/water interface, which can stabilize VO-79 on the interface. Detailed structural analysis shows that the majority of GO in the binary film is parallel to the interface and cause VO-79 to align with them, changing the original interface morphology. The results favor the mechanism that GO destabilizes W/O or O/W emulsions by first forming a film around the emulsion droplets and then enhancing the adhesion between droplets, or between a droplet and the macroscopic oil/water interface, through film–film interactions. Additional interfacial tension (IFT) calculations confirm that GO can increase the toluene/water IFT in the presence of VO-79, which is beneficial for emulsion destabilization.

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Section: Methodsmentioning

confidence: 63%

Molecular Dynamics Study on the Mechanism of Graphene Oxide to Destabilize Oil/Water Emulsion

2019

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“…The organic solvents were represented by heptane and toluene. The topologies for VO-79, quartz surface, heptane, and toluene were generated and validated in our previous work ,,− and directly adopted here.…”

Section: Methodsmentioning

confidence: 99%

“…Each system was named by the first letter indicating the type of solvent (H for heptane and T for toluene) followed by the value of temperature in Kelvin. For example, system H323 corresponds to the simulation of VO-79 adsorption from heptane on quartz at 323 K. The initial configuration of each system was built using the procedure reported in our previous work . Briefly, we first constructed a simulation box of 5.7 × 5.6 × 11 nm 3 with 24 VO-79 molecules, which were arranged with their PACs parallel to one another, forming a 4 × 2 × 3 array.…”

Section: Methodsmentioning

confidence: 99%

“…Molecular dynamics (MD) simulations have been extensively employed to investigate the adsorption of PAHs on liquid interfaces − and on mineral surfaces, − providing insights into the dynamic processes at the molecular level. Using MD simulations, Wu et al investigated the adsorption, diffusion, and distribution of asphaltene, resin, aromatic, and saturate fractions of heavy crude oil on quartz surface and found that the van der Waals (vdW) interaction was the main contributor to the adsorption of these components.…”

Section: Introductionmentioning

confidence: 99%

“…Their results showed enhanced synergetic adsorption of the two PAHs, which was attributed to the π–π stacking and T-stacking between polyaromatic cores, as well as hydrogen bonding between their polar terminal groups and silica. Our previous MD study showed that at 300 K, the type of solvent had a great impact on the kinetics of PAH adsorption on the quartz surface but did not change the adsorption modes. The adsorption was driven primarily by vdW forces, accompanied by electrostatics, hydrogen bonding, and free energy of solvation.…”

Section: Introductionmentioning

confidence: 99%

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Temperature-Induced Transition from Indirect to Direct Adsorption of Polycyclic Aromatic Hydrocarbons on Quartz: A Combined Theoretical and Experimental Study

Lan

Liu

Zeng

et al. 2020

Ind. Eng. Chem. Res.

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Adsorption of polycyclic aromatic hydrocarbons (PAHs) on mineral surfaces plays an important role in many engineering fields, such as oil recovery and oil sand production. In this work, the adsorption behaviors of a PAH compound, violanthrone-79 (VO-79), on quartz surface were investigated at different temperatures by molecular dynamics (MD) simulation and atomic force microscopy (AFM). Our simulations demonstrated that with increasing temperature, the rate of adsorption increased, whereas the total amount of stably adsorbed VO-79 molecules hardly changed. On the other hand, the adsorption mode had a strong dependence on the temperature. At 323 K, approximately half of the adsorbed VO-79 formed a monolayer with their polyaromatic cores directly contacting and parallel to the quartz surface. The other half were in an aggregated form and adsorbed indirectly, via interaction with directly adsorbed molecules. The polyaromatic cores of VO-79 in the aggregates tend to be oriented slant to the surface. A transition from indirect to direct adsorption was observed as temperature increased, and nearly 90% of VO-79 molecules were adsorbed in direct form at 523 K. AFM imaging confirmed the observations in the MD simulations, showing that smaller and more uniformly distributed VO-79 aggregates adsorbed on the surface with increasing temperature. This work provides valuable insights, at the molecular level, into the effect of temperature on the adsorption of PAHs on mineral surfaces.

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Prediction of asphaltene adsorption capacity of clay minerals using machine learning

et al. 2022

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A thorough understanding of asphaltene adsorption on clay minerals is particularly important in oil production and contaminated soil remediation using claybased adsorbents. In this paper, we introduced a machine learning approach as a reliable alternative for commonly used adsorption isotherms that suffer from inherent limitations in the prediction of asphaltene adsorption onto clay minerals. Machine learning (ML) models, namely multilayer perceptron (MLP), support vector machine (SVM), decision tree (DT), random forest (RF), and committee machine intelligent system (CMIS) combined with two optimizers were used. Experimental data (142 data points for six different clay minerals) was used for the modelling. To improve the accuracy of the smart models, a comprehensive data preparation such as outlier removal and feature selection was carried out. The results showed that relatively all the proposed models predict asphaltene adsorption on clay minerals with acceptable precision. Nevertheless, the MLP model showed superior performance compared with other models in which the overall root mean square error (RMSE) and coefficient of determination (R 2 ) values of 6.72 and 0.93 were obtained, respectively. Finally, the developed MLP model was compared with the well-known adsorption isotherms of Langmuir and Freundlich and exhibited superior performance.

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Understanding Adsorption of Violanthrone-79 as a Model Asphaltene Compound on Quartz Surface Using Molecular Dynamics Simulations

Cited by 30 publications

References 95 publications

Molecular Dynamics Study on the Mechanism of Graphene Oxide to Destabilize Oil/Water Emulsion

Molecular Dynamics Study on the Mechanism of Graphene Oxide to Destabilize Oil/Water Emulsion

Temperature-Induced Transition from Indirect to Direct Adsorption of Polycyclic Aromatic Hydrocarbons on Quartz: A Combined Theoretical and Experimental Study

Prediction of asphaltene adsorption capacity of clay minerals using machine learning

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