The role of calcite and silica interfaces on the aggregation and transport of asphaltenes in confinement

Mohammed, Sohaib; Gadikota, Greeshma

doi:10.1016/j.molliq.2018.10.163

Cited by 40 publications

(34 citation statements)

References 103 publications

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“…This phenomenon is due to the confinement effect that ultimately hinders unlimited cluster growth. ,, Thus, unlike the precipitation, several smaller clusters appeared in the deposition system rather than large ones. Similar results are reported for asphaltene aggregation in bulk and confined conditions . The other remarkable result was the cluster size trend with temperature.…”

Section: Resultssupporting

confidence: 87%

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Molecular Dynamics Simulation of Calcium Sulfate Nucleation in Homogeneous and Heterogeneous Crystallization Conditions: An Application in Water Flooding

Kargozarfard

Haghtalab

Ayatollahi

et al. 2020

Ind. Eng. Chem. Res.

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During water flooding of the oil reservoir, deposition of calcium sulfate on the pore surface causes formation damage and affects oil recovery efficiency. Thus, a clear understanding of this scale’s early crystallization stage is crucial to optimize and control the precipitation process. For the first time in this study, molecular dynamics simulation has been utilized to study the formation pathway of calcium sulfate in homogeneous and heterogeneous systems to address precipitation and deposition processes and the temperature influence on this phenomenon. We found four distinct steps in crystal evolution regardless of the temperature effect in both precipitation and deposition systems that confirmed the prenucleation theory. The results indicated that the induction time was strongly affected by temperature and solid surface presence at a specified supersaturation level. The influence of the solid surface is pronounced at higher temperature conditions in comparison to the bulk phase. The nucleation time varied between 2 and 12 ns at the high supersaturating level, depending on the temperature and crystal formation condition.

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Section: Resultssupporting

confidence: 87%

“…Similar results are reported for asphaltene aggregation in bulk and confined conditions. 63 The other remarkable result was the cluster size trend with temperature. Its sizes were increased as temperature elevated from 298 to 373 K; however, the trend was different for the 323 K case.…”

Section: Resultsmentioning

confidence: 99%

Molecular Dynamics Simulation of Calcium Sulfate Nucleation in Homogeneous and Heterogeneous Crystallization Conditions: An Application in Water Flooding

Kargozarfard

Haghtalab

Ayatollahi

et al. 2020

Ind. Eng. Chem. Res.

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“…MD has been successfully employed to model asphaltene precipitation 27,31−52 and asphaltene deposition on calcite 53−55 and silica. 49,54 Also, MD is able to model the interfacial properties in the presence of different substances such as asphaltene, 40,56−61 asphaltene and resin, 62 emulsifier, 62 and demulsifier of water/oil emulsion. 63 MD has been used to estimate the solubility parameter for asphaltenes in different solvents, 30,64 diffusion coefficients, 40,55,65,66 and hydrate stability and dissociation.…”

Section: Theory Of Computational Approachmentioning

confidence: 99%

“…The intra- and intermolecular potentials are assigned to the atoms and molecules based on the selected force-field, and the coordination and velocity changes are calculated based on the Newton motion law. MD has been successfully employed to model asphaltene precipitation ,− and asphaltene deposition on calcite − and silica. , Also, MD is able to model the interfacial properties in the presence of different substances such as asphaltene, ,− asphaltene and resin, emulsifier, and demulsifier of water/oil emulsion . MD has been used to estimate the solubility parameter for asphaltenes in different solvents, , diffusion coefficients, ,,, and hydrate stability and dissociation. − Recently, the MD approach has been used to model asphaltene aggregation during enhanced oil recovery (EOR) processes such as water injection − and gas injection .…”

Section: Theory Of Computational Approachmentioning

confidence: 99%

New Molecular Insights into Aggregation of Pure and Mixed Asphaltenes in the Presence of n-Octylphenol Inhibitor

2020

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Asphaltene stability can be perturbed during the oil production and transportation, leading to asphaltene precipitation and deposition. Chemical inhibitors are usually added to the oil phase to postpone asphaltene deposition. The chemical bonding between asphaltene and inhibitor molecules, and the steric hindrance are the key mechanisms of aggregation inhibition. Nevertheless, the interaction mechanisms between asphaltenes and chemical inhibitors still need more research investigations. In this paper, we use an advanced computational chemistry tool, molecular dynamics (MD), to analyze the inhibitory effect of noctylphenol (OP) on three different asphaltene structures at 1 bar and 300 K. To meet the objectives, the asphaltene aggregation and aggregate characterization in both cases of pure and mixed asphaltenes are studied. It is concluded that the archipelago asphaltene (A1) does not aggregate appreciably in the absence of OP; nevertheless, OP reduces the aggregation. The addition of OP is more effective in reducing the aggregation rate for the continental asphaltene, containing hydroxyl and pyridine groups (A2), which is due to the formation of strong hydrogen bonds between the asphaltene and OP, compared to the aromatic stacking between asphaltene and asphaltene. The presence of hydrogen bonds significantly changes the characteristics of aggregates in both scenarios: in the absence and presence of OP. Hence, OP exhibits less efficiency for the continental asphaltene case without hydrogen bond potential (A3). For the mixed asphaltene systems, OP considerably lowers the aggregation rate when A2 and A3 are simultaneously present; the higher relative portion of OP to A2 is the main reason for this behavior. This study reveals that the OP can be an effective inhibitor, depending on the distribution of different types of asphaltenes in the crude oil. The same strategy can be used to screen proper inhibitors or inhibitor mixtures for various types of asphaltenes.

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“…In this study, Benzoic acid (BA) represents the polar fraction of natural organic matters, like crude oil, found in underground petroleum and water resources. BA has been typically utilized as in empirical and numerical investigations for modeling adsorption of polar hydrocarbons onto mineral surfaces [33][34][35] . Having both aromatic ring and carboxylic functional group, BA accounts for key characteristic of polar fraction of crude oil [36][37][38] .…”

Section: Model Constructionmentioning

confidence: 99%

Ion-specific interactions at calcite–brine interfaces: a nano-scale study of the surface charge development and preferential binding of polar hydrocarbons

Badizad

Koleini

Greenwell

et al. 2020

Phys. Chem. Chem. Phys.

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The role of calcite and silica interfaces on the aggregation and transport of asphaltenes in confinement

Cited by 40 publications

References 103 publications

Molecular Dynamics Simulation of Calcium Sulfate Nucleation in Homogeneous and Heterogeneous Crystallization Conditions: An Application in Water Flooding

Molecular Dynamics Simulation of Calcium Sulfate Nucleation in Homogeneous and Heterogeneous Crystallization Conditions: An Application in Water Flooding

New Molecular Insights into Aggregation of Pure and Mixed Asphaltenes in the Presence of n-Octylphenol Inhibitor

Ion-specific interactions at calcite–brine interfaces: a nano-scale study of the surface charge development and preferential binding of polar hydrocarbons

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