Molecular Dynamics Simulation of Spontaneous Imbibition in Nanopores and Recovery of Asphaltenic Crude Oils Using Surfactants for EOR Applications

Stukan, M. R.; Ligneul, P.; Boek, Edo S.

doi:10.2516/ogst/2012039

Cited by 24 publications

(13 citation statements)

References 18 publications

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“…Previous MD works have usually considered pure organic solvents as the oil phase [11,12,13,14]. However, more recently, complex mixtures consisting of alkanes, cycloalkanes and aromatic molecules [15,16] even including an oil polar fraction [17] have been considered, recognizing the importance that the composition has in the properties of crude oils.…”

Section: Introductionmentioning

confidence: 99%

Molecular dynamics simulations of the role of salinity and temperature on the hydrocarbon/water interfacial tension

et al. 2017

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Interfacial tension of some hydrocarbon/water systems, including a mixture of aliphatic and aromatic hydrocarbons, has been estimated on the basis of molecular dynamics simulations. The dependence of the interfacial properties on the salinity of the aqueous phase and the temperature has been simulated. Different concentrations in NaCl and CaCl 2 up to 2 M have been used. It is found that, in all considered cases, interfacial tension increases with salt concentration. This effect depends on the preference of the salt ions for the bulk of the aqueous phase that, in turns, results in an increased difficulty for the water molecules to be at the interface. The influence of salinity is fundamentally electrostatic in origin and does not depends on the chemical nature of the salt cation. Finally, the impact of temperature on the dodecane/brine interfacial tension has also been inspected. A decreasing of the values of the interfacial tension is found in agreement, both in trend and magnitude, with experimental available data.

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Section: Introductionmentioning

confidence: 99%

Molecular dynamics simulations of the role of salinity and temperature on the hydrocarbon/water interfacial tension

et al. 2017

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“…An example of this kind is the study the interaction of carbon dioxide and clay minerals, a matter of potential usage for underground carbon sequestration purposes (Chen et al 2015a, b, c;Javanbakht et al 2015;Makaremi et al 2015;Tenney and Cygan 2014). Another example of the kind is the study of interactions between mineral surfaces (representative of reservoir rocks) and mixture of hydrocarbon/water/acid gases (representing typical reservoir fluids), to put petroleum production industry in target (Chun et al 2015;Fazelabdolabadi and Alizadeh-Mojarad 2016;Underwood et al 2015;Wu et al 2012) or analysis of mobilization and recovery of fluids/asphaltene from nanopores using MD Youssef et al 2015;Stukan et al 2012). More recently, Xie et al (2016) studied oil contamination removal process at microscales, using the molecular dynamics technique.…”

Section: Introductionmentioning

confidence: 99%

A molecular dynamics investigation into the adsorption behavior inside {001} kaolinite and {1014} calcite nano-scale channels: the case with confined hydrocarbon liquid, acid gases, and water

Fazelabdolabadi¹,

Alizadeh-Mojarad

2017

Appl Nanosci

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A set of molecular dynamics simulations was conducted, as the first comparative study of the adsorption behavior of liquid hydrocarbon/acid gases/water molecules over f10 14g calcite surface and {001} octahedral kaolinite surface in nanoconfined slit. According to atomic z-density profiles, hydrocarbon molecules have higher tendency towards the f10 14g calcite surface than the {001} octahedral kaolinite surface. In addition, water molecules form stronger adsorption layer over calcite surface than kaolinite. In contrast, acid gas molecules have higher tendency towards kaolinite surface than calcite. This behavior was spotted within nanometer-sized slit pores. The results also point to reduction in self-diffusion coefficient of molecules with strong adsorption over mineral surfaces in nano-confined environment.

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“…However, for some complex systems, such as water/oil/solid systems in studying water/oil displacement in the capillary [17][18][19] , nanoparticles adsorption at the water/oil interface [8][9][10] , etc, we still cannot get reasonable interaction parameters only through reproducing the microscopic and/or macroscopic data. This is because some correlations exist in these systems, and these correlations also should be included in the CG FF.…”

Section: Introductionmentioning

confidence: 99%

The coarse-grained model for a water/oil/solid system: based on the correlation of water/air and water/oil contact angles

Wang

et al. 2015

RSC Adv.

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Electronic Supplementary Information (ESI) available: comparison of Bartell-Osterhof equation and the result of CGMD simulation for the different water/solid interaction; the detailed procedure for a coarse-grained model of water/alkanes system. SeeThe coarse-grained molecular dynamics (CG MD) simulation has become an important tool for studying water/oil/solid systems which are closely related to a broad range of scientific issues, such as nanotechnology, industrial applications, and environmental sciences. However, the coarse-grained force field (CG FF) for these systems, which plays a crucial role in molecular dynamic simulation, has not been accurately established. In this work, a novel method is provided to build a coarse-grained model for molecular simulation of water/oil/solid systems. The water/oil CG FF of a pre-selected analytical form was parameterized to match thermo-dynamic quantities in combination with all-atom (AA) simulation results. Upon tuning the CG FF parameters between water and solid, solid surface of different wettability was obtained. And then CG FF between oil and solid of different wettability was obtained based on the correlation between water/air and water/oil contact angles. We used our CG model to simulate the water/oil spontaneous capillary displacement, which demonstrates the consistency between theory and CG MD simulation. The novel method provided here is expected to promote the development of CG FF, and the study of multiphase systems.

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Molecular Dynamics Simulation of Spontaneous Imbibition in Nanopores and Recovery of Asphaltenic Crude Oils Using Surfactants for EOR Applications

Cited by 24 publications

References 18 publications

Molecular dynamics simulations of the role of salinity and temperature on the hydrocarbon/water interfacial tension

Molecular dynamics simulations of the role of salinity and temperature on the hydrocarbon/water interfacial tension

A molecular dynamics investigation into the adsorption behavior inside {001} kaolinite and {1014} calcite nano-scale channels: the case with confined hydrocarbon liquid, acid gases, and water

The coarse-grained model for a water/oil/solid system: based on the correlation of water/air and water/oil contact angles

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