Molecular dynamics simulations of asphaltene aggregation in heavy oil system for the application to solvent deasphalting

Park, Jun Woo; Lee, Ki Bong

doi:10.1016/j.fuel.2022.124171

Cited by 14 publications

(4 citation statements)

References 70 publications

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“…The RDF refers to the density of B atoms in the shell at the distance r from A atoms relative to the average density of B atoms in the whole box, which can provide local structural information at the molecular level. The calculation formula is as follows g false( r false) = d N 4 π ρ r 2 where g ( r ) is the RDF, ρ is the density of the system, N is the number of molecules in the system, and d N is the number of molecules at a distance r to r + dr from the A atom.…”

Section: Resultsmentioning

confidence: 99%

Study on the Dual Effects of MgCl₂ on the Characteristics of Foams Stabilized by Sodium Dodecyl Sulfate

Cao,

Xia,

Zhao

et al. 2023

Ind. Eng. Chem. Res.

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In the application of foams in the industrial field, there are often high requirements for foaming ability and stability, but this brings greater pressure for defoaming. This paper discusses the evolution kinetics of aqueous foams stabilized by the anionic surfactant sodium dodecyl sulfate (SDS) under the influence of MgCl 2 . It is found that MgCl 2 has a dual effect on the performance of SDS foam, which is shown by the enhanced foaming ability and significantly improved stability but rapid defoaming when drained to a certain film thickness. This phenomenon not only increases efficiency in industrial applications but also facilitates recycling and defoaming. To clarify the mechanism behind this interesting phenomenon, we discuss the influence of MgCl 2 on bubbles, adsorption, film strength, disjoining pressure, surface tension, and rheological properties. The results show that the addition of MgCl 2 can significantly reduce the surface tension and interfacial formation energy and increase the adsorption of surfactant, film strength, and bulk phase viscosity. The size of the generated foam becomes smaller and more uniform. These factors together led to the enhancement of the stability of foam with the thicker liquid film. However, the addition of MgCl 2 can also have some detrimental effects on stability. For example, faster adsorption kinetics and higher surface strength lead to a weakening of the membrane repair capacity. Most importantly, when the liquid film is very thin, the surface adsorbed by SDS has a strong specific adsorption for Mg 2+ , which causes interfacial adhesion directly, leading to the instability of the thin liquid film. This paper provides theoretical guidance on the use of magnesium salts as additives, offering new ideas for combining high foam application performance and low defoaming difficulty.

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Section: Resultsmentioning

confidence: 99%

Study on the Dual Effects of MgCl₂ on the Characteristics of Foams Stabilized by Sodium Dodecyl Sulfate

Cao,

Xia,

Zhao

et al. 2023

Ind. Eng. Chem. Res.

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“…It is well known that the degree to which the aromatic core of asphaltene is hydrogenated determines how well it aggregates. To deepen the knowledge of aggregation of asphaltene authros in ref 161 , reported that asphaltenes' radial distributions and dimer contact energies calculations shows that the aggregation propensity is governed by the size, shape, and steric hindrance of the cyclic ring sheet. Contrary to the theory of "like attracts like," each form of asphaltene preferred to aggregate with its own kind above the other sorts.…”

Section: Simulation Approachmentioning

confidence: 99%

Asphaltene Modeling, Emulsion, and Aggregation: A Review

Moud¹

2022

Preprint

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Asphaltene is a component of crude oil that, if mishandled, may create substantial transportation and industrial concerns. It is a solid by nature, with a diverse set of molecular compositions. Furthermore, the oil industry has identified emulsion generation and clogging precipitate as key concerns. The emulsified water droplets in the process are just what give the raw oil its increased viscosity; hence, power is squandered to transport the oil around. The information has been separated into sections based on simulation, solubilization, agglomeration, precipitation, and evidence of model chemicals in the literature. We have included research that investigates the bulk rheology and interfacial rheology of asphaltene to describe its interfacial activity more clearly.

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“…Meanwhile, the theoretical calculation of molecular simulations can be utilized as an available method to provide direct observations of the interfacial phenomenon. With the rapid development of information technology, the molecular dynamic simulation (MDS) method has become a powerful tool to explore and reveal interaction mechanisms at the molecular scale in a wide range of conditions. − A series of studies have been reported for the interfacial investigation of asphaltenes, − which indicates that MDS methods can serve as useful tools to provide microscopic findings to confirm the macroscopic experiment results.…”

Section: Introductionmentioning

confidence: 99%

Insights into Asphaltene Adsorption on Sandstone Surface by Experiment and Simulation: Performance and Mechanism Investigation

Ma,

Huang,

Wan

et al. 2024

Energy Fuels

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Asphaltene adsorption at rock surfaces has important effects on enhanced oil recovery (EOR) in the petroleum industry. In this work, the adsorption interaction of asphaltene with sandstone rock of albite and quartz is investigated to derive experimental and simulation insights. By macroscopic experimental investigation, the interaction performances were evaluated by thermodynamic models of the Langmuir and Freundlich fittings and kinetic models of pseudo-first-order (PFO) and pseudosecond-order (PSO) fittings. The results indicate monolayer molecular asphaltene adsorption for both albite and quartz, but "fast adsorption−slow desorption" is observed for albite and "slow adsorption−fast desorption" for quartz. Meanwhile, albite shows a larger adsorption capacity and stronger adsorption spontaneity with the results of q m(albite 1#) = 2.58 mg g −1 > q m(quartz 1#) = 1.22 mg g −1 and ΔG albite 1 = −2.40 kJ mol −1 < ΔG quartz 1 = −0.97 J mol −1 . By microscopic molecular dynamic simulation (MDS) simulation, the interaction performances were studied for three asphaltene molecules of archipelago-type, island-type, and resin-type. Albite rock shows much higher system stability than quartz, with a more negative final energy of ΔE albite−quartz = −59 kJ mol −1 , and archipelago asphaltene shows the smallest adsorption equilibrium energy, with E ads(archipelago) = −104 < E ads(island) = −71 < E ads(resin) = −58 kJ mol −1 for albite adsorption and E ads(archipelago) = −45 < E ads(island) = −35 ∼ E ads(resin) = −35 kJ mol −1 for quartz adsorption. The interaction mechanism was illustrated by molecular orientation and force dominance for asphaltene adsorption, which "lie sideways" at low concentrations but "stand upright" at high concentrations. This work provided information on the performance and mechanism of asphaltene adsorption at rock surfaces, which is of great significance in reservoir exploitation and enhanced oil recovery.

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Molecular dynamics simulations of asphaltene aggregation in heavy oil system for the application to solvent deasphalting

Cited by 14 publications

References 70 publications

Study on the Dual Effects of MgCl₂ on the Characteristics of Foams Stabilized by Sodium Dodecyl Sulfate

Study on the Dual Effects of MgCl₂ on the Characteristics of Foams Stabilized by Sodium Dodecyl Sulfate

Asphaltene Modeling, Emulsion, and Aggregation: A Review

Insights into Asphaltene Adsorption on Sandstone Surface by Experiment and Simulation: Performance and Mechanism Investigation

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Molecular dynamics simulations of asphaltene aggregation in heavy oil system for the application to solvent deasphalting

Cited by 14 publications

References 70 publications

Study on the Dual Effects of MgCl2 on the Characteristics of Foams Stabilized by Sodium Dodecyl Sulfate

Study on the Dual Effects of MgCl2 on the Characteristics of Foams Stabilized by Sodium Dodecyl Sulfate

Asphaltene Modeling, Emulsion, and Aggregation: A Review

Insights into Asphaltene Adsorption on Sandstone Surface by Experiment and Simulation: Performance and Mechanism Investigation

Contact Info

Product

Resources

About

Study on the Dual Effects of MgCl₂ on the Characteristics of Foams Stabilized by Sodium Dodecyl Sulfate

Study on the Dual Effects of MgCl₂ on the Characteristics of Foams Stabilized by Sodium Dodecyl Sulfate