Molecular dynamics simulations of asphaltene aggregation under different conditions

Tirjoo, Amin; Bayati, Behrouz; Rezaei, Hossein; Rahmati, Mahmoud

doi:10.1016/j.petrol.2019.02.041

Cited by 66 publications

(33 citation statements)

References 48 publications

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“…It is concluded from this study that methylation favours disaggregation of asphaltene aggregates by increasing the distance between p-p stacks. Tirjoo et al [31] studied asphaltene aggregation for two different asphaltene models with one containing two lateral side chains and the other containing two methyl groups. Recently, Soulgani et al [32] studied asphaltene aggregation in toluene and n-hexane mixture by performing experiments and theoretical investigation using hydrodynamic modeling.…”

Section: Introductionmentioning

confidence: 99%

Combined experimental and molecular dynamics investigation of 1D rod-like asphaltene aggregation in toluene-hexane mixture

Kundarapu

Choudhury

Acharya

et al. 2021

Journal of Molecular Liquids

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Section: Introductionmentioning

confidence: 99%

Combined experimental and molecular dynamics investigation of 1D rod-like asphaltene aggregation in toluene-hexane mixture

Kundarapu

Choudhury

Acharya

et al. 2021

Journal of Molecular Liquids

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“…In particular, asphaltene aggregation and precipitation are the main factors related to fuel oil instability issues [9]. erefore, studies of methods to improve the quality and stability of low-sulfur fuel oil have become increasingly popular, especially measures to inhibit asphaltene, a large fused-ring aromatic component, precipitation [10][11][12][13]. In recent years, computer simulation technology has developed rapidly and it has been widely applied in the petrochemical field.…”

Section: Introductionmentioning

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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“…It is observed that the methylated asphaltenes are prone to disaggregation. Tirjoo et al 31 investigated asphaltene aggregation using two asphaltene-based models viz. M1 and VI.…”

Section: Introductionmentioning

confidence: 99%

Asphaltene Aggregation in Aqueous Solution Using Different Water Models: A Classical Molecular Dynamics Study

et al. 2020

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The aggregation behavior of asphaltene in aqueous solution is systematically investigated based on a classical molecular dynamics study. In this work, a novel approach is adopted in order to investigate the structural and dynamical properties of the asphaltene nanoaggregates using different water models. The end-to-end distance of the asphaltene molecule is probed in order to understand the aggregation behavior in aqueous solution. The accuracy of different water models, that is, simple point charge, TIP4P-D, and TIP5P, is thoroughly investigated. In order to probe the dynamical properties of the asphaltene nanoaggregates, the transport coefficients, namely, diffusion coefficient and shear viscosity, are computed. The obtained results highlight the importance of using the appropriate water model in order to accurately study the aggregation behavior of asphaltene in aqueous solution.

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Molecular dynamics simulations of asphaltene aggregation under different conditions

Cited by 66 publications

References 48 publications

Combined experimental and molecular dynamics investigation of 1D rod-like asphaltene aggregation in toluene-hexane mixture

Combined experimental and molecular dynamics investigation of 1D rod-like asphaltene aggregation in toluene-hexane mixture

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

Asphaltene Aggregation in Aqueous Solution Using Different Water Models: A Classical Molecular Dynamics Study

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