Molecular Interactions between Asphaltene and Surfactants in a Hydrocarbon Solvent: Application to Asphaltene Dispersion

Ahmadi, Mohammad Ali; Chen, Zhangxin

doi:10.3390/sym12111767

Cited by 39 publications

(13 citation statements)

References 84 publications

(82 reference statements)

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“…In the radial distribution function curve, there will appear a peak when molecules are ordered proximally in the r range. The sharper the peak, the more ordered the arrangement among molecules and the stronger the connection and the interaction. − Figure shows the radial distribution function of SDBS molecule head groups at different concentrations in the crude oil/SDBS/mineral water systems and the crude oil/SDBS/pure water systems after dynamic relaxation equilibrium. It can be found that the peak value of the radial distribution function is small at low SDBS concentration, and with the increase in the SDBS concentration, the peak value of the radial distribution function increases.…”

Section: Resultsmentioning

confidence: 99%

Impact of Sodium Dodecyl Benzene Sulfonate Concentration on the Stability of the Crude Oil–Mineral Water Interfacial Film: A Molecular Dynamics Simulation Study

Wang

Han

et al. 2022

Energy Fuels

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The interfacial behavior of surfactants exerts a considerable impact on the chemical flooding-produced liquid treatment project. For circumventing the limitations of model simplification and single-factor simulation of previous molecular dynamics (MD) studies, this paper based on the experimental results of crude oil-phase and water-phase composition constructed different simulation systems of “crude oil/SDBS/mineral water” considering the concentration of sodium dodecyl benzene sulfonate (SDBS). The impact of SDBS concentration on the stability of the crude oil–mineral water interfacial film was explored, and the simulation results were verified by comparing with the simulation system of “crude oil/SDBS/pure water” and interfacial tension experiments. The simulated results showed that the SDBS molecules in the system exist in the form of a monolayer film after dynamic relaxation equilibrium, and with the increase in concentration, the number of SDBS molecules per unit area of the film increases, and the molecular chain bending characteristics are weakened. The order of the effect of inorganic cations on the aggregation degree of SDBS is Ca2+ > Na+ > K+ > Mg2+. When the concentration of SDBS increased from 0.15 to 0.70 mol/L, the total oil water interfacial film thickness increased from 1.433 nm in the crude oil/SDBS/mineral water system and 1.272 nm in the crude oil/SDBS/pure water system to 2.125 nm in the crude oil/SDBS/mineral water system and 2.398 nm in the crude oil/SDBS/pure water system. The absolute value of interface formation energy increased from 1223.59 and 1236.32 to 2739.19 and 3033.64, respectively, which are also basically consistent with the experimental results of interface tension. Furthermore, inorganic ions will weaken the performance of the surfactant SDBS and detrimentally affect the structural strength and stability of interfacial films. These results offer useful insights into the stabilization mechanism of oil–water emulsions. In particular, they provide a basis for the design and optimization of new pathways for oil–water emulsion instability in oilfield development.

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Section: Resultsmentioning

confidence: 99%

Impact of Sodium Dodecyl Benzene Sulfonate Concentration on the Stability of the Crude Oil–Mineral Water Interfacial Film: A Molecular Dynamics Simulation Study

Wang

Han

et al. 2022

Energy Fuels

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“…They also studied the behavior of nonionic and anionic surfactants as asphalt dispersants in hydrocarbon solvents. [ 50 ] The results showed that the molecular size of asphaltene was one of the main factors affecting the effect of surfactant dispersant. Increasing the molecular size of asphaltenes reduces the performance of surfactant dispersants.…”

Section: Basic Theory Of Foam and Mechanism Of Steam Foam Eormentioning

confidence: 99%

A Review of High‐Temperature Foam for Improving Steam Flooding Effect: Mechanism and Application of Foam

Zhao

Wang

et al. 2022

Energy Tech

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With the exploitation of light oil approaching saturation, the exploitation of heavy oil is of particular importance. Thermal recovery technology is typically used in heavy oil recovery, such as steam flooding (SF), steam‐assisted gravity drainage, and cyclic steam stimulation. However, SF technology brings problems such as gravity overlap, viscous fingering, and channeling, reducing the sweep efficiency and oil recovery efficiency. Some studies have proposed that foam and steam should be injected into the reservoir together to plug, turn, and reduce viscosity. Heavy oil production occurs mostly under high‐temperature conditions, which require that the foaming agents have good foaming ability in this environment. The generated foam should have good stability. Meanwhile, the mechanism of steam foam enhancing oil recovery (EOR) also changes. Therefore, the research on the mechanism and application of steam foam technology is discussed. First, the basic theory of foam is introduced, and the research on the mechanism of steam foam EOR is discussed. Second, the application of steam foam in the laboratory and the field is summarized. Finally, the full text is summarized and some prospects are made, to provide some help for future research.

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“…(2) We optimized the molecular model geometrically by the smart algorithm and gained the lowest energy configuration, then built an amorphous unit cell of 50 molecules with periodic boundary conditions by the amorphous cell module to ensure that the length of the unit cell was two times the cutoff radius. e initial density of the amorphous cell was set as 0.6 g/ cm 3 to ensure each molecule was distributed randomly [37].…”

Section: Force Field and Simulation Initializationmentioning

confidence: 99%

Investigating the Compatibility of Various Components in Marine Low-Sulfur Fuel Oil by Molecular Dynamics Simulations

Zhou

Wei

Xue

et al. 2021

Journal of Chemistry

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Asphaltene aggregation and precipitation are one of the major issues for marine low-sulfur fuel oil used on board. Many research studies have been carried out to investigate the aggregation behavior of asphaltene under different conditions, but the mechanism of asphaltene aggregation in low-sulfur fuel oil at the molecular level is still unclear. In this work, molecular dynamics (MD) simulations were performed to calculate the solubility parameters, intermolecular interaction energies, and radial distribution function (RDF) curves of each component in marine low-sulfur fuel oil to examine their mutual compatibility. Simulation results indicate that the solubility parameter of resin gains the highest value and it is close to asphaltene. The solubility parameters of aromatic, hexadecane, and saturate decrease successively. The interaction energy between resin and asphaltene molecules is higher than that between the same kind of molecules, which means that resin can inhibit the aggregation of asphaltene molecules. Typically, a light distillate component (hexadecane) is added to heavy fuel oil to yield low-sulfur oil, and our calculations reveal that this has a negative effect on asphaltene aggregation. Specifically, asphaltene is more likely to self-aggregate, as shown by the increase in peak height in the radial distribution function of the asphaltene-asphaltene pair. The findings of this study will provide theoretical support for the production of marine low-sulfur fuel.

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Molecular Interactions between Asphaltene and Surfactants in a Hydrocarbon Solvent: Application to Asphaltene Dispersion

Cited by 39 publications

References 84 publications

Impact of Sodium Dodecyl Benzene Sulfonate Concentration on the Stability of the Crude Oil–Mineral Water Interfacial Film: A Molecular Dynamics Simulation Study

Impact of Sodium Dodecyl Benzene Sulfonate Concentration on the Stability of the Crude Oil–Mineral Water Interfacial Film: A Molecular Dynamics Simulation Study

A Review of High‐Temperature Foam for Improving Steam Flooding Effect: Mechanism and Application of Foam

Investigating the Compatibility of Various Components in Marine Low-Sulfur Fuel Oil by Molecular Dynamics Simulations

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