Molecular Dynamics Simulation of Asphaltene Deposition During CO<sub>2</sub>Miscible Flooding

Hu, Miao; Shao, C.; Dong, Liang; Zhu, Jianhua

doi:10.1080/10916466.2010.509064

Cited by 13 publications

(5 citation statements)

References 12 publications

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“…It has been suggested that asphaltenes tend to form aggregates and deposit on surfaces. Deposited asphaltenes decrease production rate of crude oils by blocking the flow paths (Escobedo and Mansoori 1997;Vazquez and Mansoori 2000); Branco et al 2001;Hu et al 2004).…”

Section: Introductionmentioning

confidence: 99%

“…Molecular dynamics (MD) simulation has been applied with much success to investigate the behavior of asphaltenes in various model petroleum fluids (Pacheco-S anchez, Zaragoza, and Mart ınez-Magad an 2004;Takanohashi, Sato, and Tanaka 2004;Hu et al 2011;Yaseen and Mansoori 2017;Khalaf and Mansoori 2018;Mohammed and Mansoori 2018). Recently, we investigated the onset of asphaltene aggregation during waterflooding process.…”

Section: Introductionmentioning

confidence: 99%

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Asphaltene aggregation onset during high-salinity waterflooding of reservoirs (a molecular dynamic study)

Yaseen

Mansoori

2018

Petroleum Science and Technology

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The primary objective of this study is to establish an understanding of the role of high-salinity brine on the intensity of asphaltene aggregation onset during waterflooding of petroleum reservoirs. We already have shown that asphaltenes have a high tendency to form aggregates during waterflooding process when pure-and low salinity-water are injected into reservoirs. To fulfill the present objective, molecular dynamic simulations are per-formed on asphaltenic-oil/aqueous systems at 550 K-200 bar. The oil phase consists of asphaltenes (10 wt.%) and ortho-xylene, in which asphaltene molecules are completely soluble. Our simulations results reveal that the "salt-in effect" of high-salinity brine (25 wt.% NaCl) on seven different model asphaltenic oils causes a significant reduction of the onset of asphaltene aggregation as compared with pure-water. Such "salt-in effect" is primarily due to a considerable reduction of water miscibility in the oil phase at high pressure and temperature.

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Section: Introductionmentioning

confidence: 99%

Section: Introductionmentioning

confidence: 99%

Asphaltene aggregation onset during high-salinity waterflooding of reservoirs (a molecular dynamic study)

Yaseen

Mansoori

2018

Petroleum Science and Technology

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“…Boek et al 24 used a quantitative molecular representation (QMR) algorithm to generate a range of molecular representative asphaltene architectures, which showed that the consistency between MD simulation and experimental data. On the basis of the structure information, Hu et al 25 revealed that pure CO 2 would enhance the hydrogen bond and the dipolar interaction in asphaltene aggregates. The π−π charge-transfer interaction will be greatly enhanced after CO 2 injection.…”

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confidence: 99%

Study on the Asphaltene Precipitation in CO₂ Flooding: A Perspective from Molecular Dynamics Simulation

Fang

Wang

et al. 2018

Ind. Eng. Chem. Res.

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Asphaltene precipitation is a common phenomenon in the exploitation of crude oil and closely correlates with oil recovery, especially in CO2 flooding. In this work, employing molecular dynamics simulations, the asphaltene precipitation process in CO2 was investigated. The simulation results reveal that the CO2 could stepwise extract nonpolar and light polar components from asphaltene micelle, and a two-step asphaltene precipitation process was illustrated. In our eight molecule asphaltene system, first four asphaltene dimers formed. Two dimers get together into one aggregation in bulk; the other two dimers get together and adsorbed onto the silica surface. After that, the surface aggregation further induces the adsorption of bulk aggregation onto it to complete asphaltene precipitation. In addition, we also studied the pressure effect on asphaltene precipitation. Our work provided a molecular-level understanding of asphaltene precipitation phenomenon in CO2 flooding, and the results have significant promise for oil exploitation.

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“…Hu et al [22] calculated the formation of Asphaltene aggregates in different solvents using MD simulations. In their study, four different solvent mixtures were considered, their results showed that pure CO 2 enhances hydrogen bond formation and dipolar interaction between aggregating molecules.…”

Section: Introductionmentioning

confidence: 99%

Molecular Dynamics Study of Solvent Effect on the Structure and Characteristics of Asphaltene aggregates.

Oguamah

Isehunwa

Ndubisi

et al. 2022

Preprint

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The aggregation behavior of Asphaltene molecules in solution was studied by molecular dynamic simulation. Three Asphaltene models were studied in Hexane and o-Dichlorobenzene. The simulations were carried out using the GROMACS software, while the GROMOS 54A7 force field was used for the solvent models. The temperature range for the simulation was 300K to 350K, while the system pressure was at 1bar. The Radius of gyration, Cluster size distribution, and radial distribution function g(r), for the three Asphaltenes in solution, was determined from the study. The molecules form aggregates leading to the formation of parallel and non-parallel π- π stacking between the aromatic rings and resulting in a relatively stable aggregate structure. In Hexane, molecules with larger conjugate cores form aggregates more rapidly at lower temperatures while in o-Dichlorobenzene molecules which has a longer lateral chain formed more stable aggregates at lower temperatures. In comparison, aggregates are denser and more stable in Hexane than in o-Dichlorobenzene, while the latter is a better solvent for Asphaltene. It was also demonstrated that at higher temperatures the Asphaltene molecules will dissociate from the bulk mass to form smaller unstable aggregates, causing a decrease in the radius of gyration (R G ) of Asphaltene aggregates. Furthermore, the results demonstrated that the temperature, Asphaltene structures, and the presence of polar groups play a significant role in Asphaltene-solvent interactions.

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Molecular Dynamics Simulation of Asphaltene Deposition During CO₂Miscible Flooding

Cited by 13 publications

References 12 publications

Asphaltene aggregation onset during high-salinity waterflooding of reservoirs (a molecular dynamic study)

Asphaltene aggregation onset during high-salinity waterflooding of reservoirs (a molecular dynamic study)

Study on the Asphaltene Precipitation in CO₂ Flooding: A Perspective from Molecular Dynamics Simulation

Molecular Dynamics Study of Solvent Effect on the Structure and Characteristics of Asphaltene aggregates.

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Molecular Dynamics Simulation of Asphaltene Deposition During CO2Miscible Flooding

Cited by 13 publications

References 12 publications

Asphaltene aggregation onset during high-salinity waterflooding of reservoirs (a molecular dynamic study)

Asphaltene aggregation onset during high-salinity waterflooding of reservoirs (a molecular dynamic study)

Study on the Asphaltene Precipitation in CO2 Flooding: A Perspective from Molecular Dynamics Simulation

Molecular Dynamics Study of Solvent Effect on the Structure and Characteristics of Asphaltene aggregates.

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Product

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Molecular Dynamics Simulation of Asphaltene Deposition During CO₂Miscible Flooding

Study on the Asphaltene Precipitation in CO₂ Flooding: A Perspective from Molecular Dynamics Simulation