Molecular dynamics simulation of the effect of ions in water on the asphaltene aggregation

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

doi:10.1016/j.molliq.2018.12.067

Cited by 20 publications

(7 citation statements)

References 35 publications

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“…However, due to the computational capacity limitation at that time, only few molecules could be added in the simulation box, which cannot reveal the nature of asphaltene interactions. Amin Tirjooet al [20] adopted the molecular dynamics simulations to calculate the solubility parameters of various polar, nonpolar, and hydrogenbonded organic solutions. Compared with experimental results, they found that the deviation for non-hydrogenbonded solutions is negligible.…”

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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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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“…Among those heteroatoms, sulfur increases the van der Waals interactions; however, carboxyl groups could increase the electrostatic interactions between molecules. 47 Tirjoo et al ( 2019) 48 examined the asphaltene aggregation and precipitation behavior in the presence of different salts, including NaCl, CaCl 2 , and MgCl 2 . They used three different asphaltene models 17,49,50 to study the effect of salts and inhibitors on asphaltene precipitation.…”

Section: Introductionmentioning

confidence: 99%

Insight into the Interfacial Behavior of Surfactants and Asphaltenes: Molecular Dynamics Simulation Study

Ahmadi

Chen

2020

Energy Fuels

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Heavy oil and bitumen drive the leading energy supply in Canada. Several techniques, including in situ thermal methods and mining, have been applied to the recovery of these unconventional resources. Nowadays, to improve the efficiency of in situ thermal methods, coinjection of steam and different types of additives, including chemicals, solvents, and noncondensable gases, is being investigated. Adding these additives to steam can reduce the required amount of steam and, as a result, lowers carbon dioxide emissions; meanwhile, the oil production can be improved. Different interaction mechanisms contribute to oil recovery in each type of additives. In this paper, we focused on the investigation of mechanisms using surfactant additives. One of the primary behaviors that needs to be fully understood is the interfacial behavior of surfactant molecules and asphaltene molecules, the key component of heavy oil and bitumen. Four different types of surfactants, including anionic, cationic, nonanionic, and amphoteric, were employed to study the interaction parameters between asphaltene and surfactant molecules. Two different asphaltene molecules with the archipelago and island architectures were extracted from oil sands from the Athabasca oil field in Alberta, Canada. All thermodynamic conditions were chosen based on the operational steam-assisted gravity drainage (SAGD) conditions. For the sake of comparison, different molecular analyses, including the radial distribution functions (RDFs), interfacial thickness, solubility parameter, and hydrogen bond numbers, were used. According to the results of this study, the anionic surfactant has a good interaction with asphaltenes, and it can lessen the aggregation of asphaltenes. The outcomes of this paper provide useful information to have a deeper understanding on how a surfactant interacts with asphaltene under the thermodynamic conditions of a surfactant− steam coinjection process.

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“…There are useful works in the open literature to find the mechanisms behind asphaltene aggregation [38,42,[53][54][55]. Headen et al [56] used MD to examine the influence of resins on the colloidal behavior of asphaltene in different solvents, including toluene, n-heptane, and their mixtures. Tirjoo et al [56] studied the effect of single-and divalent-ions on the aggregation behavior of asphaltene molecules in a solvent.…”

Section: Introductionmentioning

confidence: 99%

“…Headen et al [56] used MD to examine the influence of resins on the colloidal behavior of asphaltene in different solvents, including toluene, n-heptane, and their mixtures. Tirjoo et al [56] studied the effect of single-and divalent-ions on the aggregation behavior of asphaltene molecules in a solvent. They found that the presence of these ions is favorable for an asphaltene aggregation process.…”

Section: Introductionmentioning

confidence: 99%

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

Ahmadi

Chen

2020

Symmetry

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Heavy oil and bitumen supply the vast majority of energy resources in Canada. Different methods can be implemented to produce oil from such unconventional resources. Surfactants are employed as an additive to water/steam to improve an injected fluid’s effectiveness and enhance oil recovery. One of the main fractions in bitumen is asphaltene, which is a non-symmetrical molecule. Studies of interactions between surfactants, anionic, and non-anionic, and asphaltene have been very limited in the literature. In this paper, we employed molecular dynamics (MD) simulation to theoretically focus on the interactions between surfactant molecules and different types of asphaltene molecules observed in real oil sands. Both non-anionic and anionic surfactants showed promising results in terms of dispersant efficiency; however, their performance depends on the asphaltene architecture. Moreover, a hydrogen/carbon (H/C) ratio of asphaltenes plays an inevitable role in asphaltene aggregation behavior. A higher H/C ratio resulted in decreasing asphaltene aggregation tendency. The results of these studies will give a deep understanding of the interactions between asphaltene and surfactant molecules.

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Molecular dynamics simulation of the effect of ions in water on the asphaltene aggregation

Cited by 20 publications

References 35 publications

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

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

Insight into the Interfacial Behavior of Surfactants and Asphaltenes: Molecular Dynamics Simulation Study

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

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