Multiscale simulation of asphaltene deposition in pipeline flows

Moncayo-Riascos, Ivan; Leon, Jennifer De; García-Martínez, Jorge; García–Cruz, Isidoro; Lira-Galeana, C.

doi:10.1016/j.petrol.2019.106376

Cited by 13 publications

(7 citation statements)

References 66 publications

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“…Poiseuille flow is suitable for studying models such as the flow of blood in blood vessels and oil transport in oil pipelines. 35,36 In a large number of experiments using non-Newtonian fluids for polishing, it is not difficult to find that the non-Newtonian fluid is placed in an annular solution tank and the motor drives the lower solution tank, causing the non-Newtonian fluid to form a Couette shear flow. The specimen to be polished is then immersed in the non-Newtonian fluid in Couette flow mode for precision polishing.…”

Section: Dpd Models and Interaction Parametersmentioning

confidence: 99%

Microscopic mechanism study of the rheological behavior of non-Newtonian fluids based on dissipative particle dynamics

Wang

et al. 2023

Soft Matter

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Section: Dpd Models and Interaction Parametersmentioning

confidence: 99%

Microscopic mechanism study of the rheological behavior of non-Newtonian fluids based on dissipative particle dynamics

Wang

et al. 2023

Soft Matter

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“…Besides the experimental investigation, the theoretical calculation of molecular simulation (MS) can be utilized as an available method to allow direct observations of the interfacial phenomenon. With the rapid development of information technology, the 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 on the interfacial investigation of asphaltene, including asphaltene precipitation in CO 2 flooding by Fang et al, the control of asphaltene deposition by chemical inhibitors in calcite pores by Ghamartale et al, the diffusion and distribution of asphaltene on a quartz surface by Wu et al, C5Pe adsorption configurations on silica surfaces by Ji et al, and calcite–organic molecule–water interaction mechanism by Chai et al Hence, MDS methods can serve as useful tools to provide microscopic findings to confirm the macroscopic experimental results.…”

Section: Introductionmentioning

confidence: 99%

Performance Investigation of Asphaltene Adsorption at a Carbonate Rock Surface: Spectroscopy Experiment and Molecular Simulation

Ma,

Huang,

Wan

et al. 2024

Langmuir

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Investigation of asphaltene adsorption at rock surfaces plays an important role in enhanced oil recovery (EOR) for the petroleum industry. In this work, the interaction performances of asphaltene adsorption at carbonate dolomite and calcite surfaces are investigated based on experimental and simulation insights. On the one hand, macroscopic interaction performances were investigated by spectroscopy experiments to obtain the Langmuir thermodynamic model and pseudo-second-order (PSO) kinetic model. The results indicated monolayer molecular asphaltene adsorption for both dolomite and calcite, while they showed 'slow adsorption−slow desorption' for dolomite but 'fast adsorption−fast desorption' for calcite. Meanwhile, dolomite showed a higher adsorption capacity with q m(dol 1) = 5.35 mg/g > q m(cal 1) = 1.28 mg/g and a stronger adsorption spontaneity with ΔG m(dol 1) θ = −7.76 kJ/mol < ΔG m(cal 1) θ = −4.76 kJ/mol. On the other hand, microscopic interaction performances were investigated for three asphaltene molecules by molecular dynamics simulation (MDS) with ∼8 Å distance-placing and 500 ps time-running. According to the results, dolomite showed higher system stability than calcite with a lower final energy of ΔE dol−cal = −58 kJ/mol, and archipelago asphaltene showed higher adsorption stability with the smallest equilibrium energy of E arch(dol) = −147 kJ/mol for albite and E arch(cal) = −89 kJ/mol for calcite. The model of molecular orientation and force dominance was proposed as the interaction mechanism for asphaltene adsorption, which "lie sideways" at low concentrations but "stands upright" at high concentrations. This work allows the performance investigation and mechanism illustration of asphaltene adsorption at rock surfaces, which can help gain a fundamental understanding of the EOR during reservoir exploitation.

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“…In the last 10 years, molecular dynamics (MD) simulations have become a commonly used theoretical tool to obtain physical insights in the context of the oil and gas industry. , Topics of interest include understanding the role of asphaltenes in three main phenomena: aggregation, ,− adsorption, − and interfacial tension. ,− Aggregation is related to understanding the self-interactions of asphaltenes in solvents; typical solvents include n -heptane, toluene, or a mixture (Heptol). ,− Adsorption is related to the ability of the asphaltenes to adsorb onto a mineral or metal surface, as well as its ability to alter the wettability state of that surface. ,, Finally, interfacial tension is related to the role of the asphaltenes with regards to the water–oil or brine–oil interface. , In each of the cases described above, the confidence of the results obtained by in silico evaluations is strongly dependent on the reliability of the representation of the system, especially with regards to asphaltenes. ,,, Hence, some researchers have focused on proposing suitable asphaltene molecular structures that represent their physical behavior, without reaching a single representation of this fraction. − In many cases, a single average structure is used to describe the full complexity of asphaltenes. ,,− One of the first studies that used MD was published by Rogel, in which the aggregation behavior of asphaltenes was evaluated by considering two average molecular structures. Although the molecular weights and distribution of the π-electrons were not assigned properly according to the sextet Clar’s rule, the results were a valuable contribution to understanding the aggregation mechanism of asphaltene molecules.…”

Section: Introductionmentioning

confidence: 99%

Reconstruction of a Synthetic Crude Oil Using Petroleomics and Molecular Dynamics Simulations: A Multistructural Approach to Understanding Asphaltene Aggregation Behavior

et al. 2022

Self Cite

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This study focuses on evaluating the differences between describing the asphaltene fraction using a unique average molecular structure compared to a multistructural approach by examining its effects on aggregation behavior using molecular dynamics (MD). Three asphaltene representations were considered: a hydrocarbon skeleton (without heteroatoms), a single average asphaltene molecular structure (with heteroatoms), and a multistructural approach (several molecular structures with different characteristics and heteroatom contents). Representative aromatic and resin molecules were also employed to describe the maltene content. In total, four systems were evaluated by MD simulations: the three asphaltene representations dissolved in Heptol-50 (1:1 mixture of n-heptane and toluene) at a concentration of 7 wt %, as well as the multistructural representation of asphaltenes dissolved in its respective maltene. Asphaltene aggregation behavior was assessed by using the radial distribution function (RDF), the asphaltene− asphaltene interaction energies, and the size distribution of the asphaltene aggregates. Our results showed that a multistructural approach to describing asphaltenes could more accurately reproduce the elemental analysis data than the conventional unistructural approach. In addition, the size of the asphaltene aggregates was found to double when a multistructural representation was used compared to a unistructural approach. Furthermore, heteroatom content increased the average size of the asphaltene aggregates by a factor of 1.5. Interestingly, maltenes reduced aggregate sizes by a factor of 0.4, presumably due to the role of the resins and the structure of the aromatic compounds proposed for the synthetic crude oil. Consequently, this study presents a promising approach to describe the complexity of oil by using a multistructural representation of the asphaltenes, which can be extensively implemented in molecular dynamics studies.

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Multiscale simulation of asphaltene deposition in pipeline flows

Cited by 13 publications

References 66 publications

Microscopic mechanism study of the rheological behavior of non-Newtonian fluids based on dissipative particle dynamics

Microscopic mechanism study of the rheological behavior of non-Newtonian fluids based on dissipative particle dynamics

Performance Investigation of Asphaltene Adsorption at a Carbonate Rock Surface: Spectroscopy Experiment and Molecular Simulation

Reconstruction of a Synthetic Crude Oil Using Petroleomics and Molecular Dynamics Simulations: A Multistructural Approach to Understanding Asphaltene Aggregation Behavior

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