Wettability alteration properties of fluorinated silica nanoparticles in liquid-loaded pores: An atomistic simulation

Sepehrinia, Kazem; Mohammadi, Aliasghar

doi:10.1016/j.apsusc.2016.02.218

Cited by 22 publications

(17 citation statements)

References 49 publications

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“…This result is in agreement with experimental studies, concluding that the ability of oil repellency for fluorinated surface-active agents is less than their ability of water repellency [7,34,35]. In our previous study [22] we highlighted that to obtain more general and reliable conclusions regarding the effects of fluorinated surfaceactive agents on the oil repellency, larger fluorocarbon chains on the NPs, such as -CF 2 CF 3 , must be used. Herein we have investigated the impact of such fluorocarbon chains.…”

Section: Density Profilessupporting

confidence: 89%

“…To perform Potential of Mean Force (PMF) calculations for adsorption of NPs, we used exactly the same a-quartz slab and simulation cell of our former paper [22], which is shown in Figure 3.…”

Section: Simulation Systemsmentioning

confidence: 99%

“…In our previous work [22], PMF calculations for the first set of our NPs were presented and discussed. Here we only present PMF data for the second set of the NPs.…”

Section: Potential Of Mean Force Calculationsmentioning

confidence: 99%

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Molecular Dynamics Simulation for Surface and Transport Properties of Fluorinated Silica Nanoparticles in Water or Decane: Application to Gas Recovery Enhancement

Sepehrinia¹

2017

Oil Gas Sci. Technol. – Rev. IFP Energies nouvelles

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Determination of surface and transport properties of nanoparticles (NPs) is essential for a variety of applications in enhanced oil and gas recoveries. In this paper, the impact of the surface chemistry of silica NPs on their hydro-and oleo-phobic properties as well as their transport properties are investigated in water or decane using molecular dynamics simulation. Trifluoromethyl or pentafluoroethyl groups as water and oil repellents are placed on the NPs. It is found that the density and residence time of liquid molecules around the NPs are modulated considerably with the existence of the functional groups on the NPs' surfaces. Also, much larger density fluctuations for liquids close to the surface of the NPs are observed when the number of the groups on the NPs increases, indicating increased hydrophobicity. In addition, the diffusion coefficient of the NPs in either water or decane increases with increasing the number or length of the fluorocarbon chains, demonstrating non-Brownian behavior for the NPs. The surface chemistry imparts a considerable contribution on the diffusion coefficient of the NPs. Finally, potential of mean force calculations are undertaken. It is observed that the free energy of adsorption of the NPs on a mineral surface is more favorable than that of the aggregation of the NPs, which suggests the NPs adsorb preferably on the mineral surface.

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Section: Density Profilessupporting

confidence: 89%

Section: Simulation Systemsmentioning

confidence: 99%

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Molecular Dynamics Simulation for Surface and Transport Properties of Fluorinated Silica Nanoparticles in Water or Decane: Application to Gas Recovery Enhancement

Sepehrinia¹

2017

Oil Gas Sci. Technol. – Rev. IFP Energies nouvelles

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“…Because the majority percentage of common rock-forming minerals are silicates (88%), a quartz alpha periodic cell was used as a substrate, which is the most stable form of silica at ambient conditions. 21 Preparing a substrate for the interaction requires the cell to be cleaved. “Cleaving” is a process to increase the surface area and change the periodicity (2D) for acquiring the designated crystal for calculations.…”

Section: Methodology and Materialsmentioning

confidence: 99%

Investigating the Applicability of Molecular Dynamics Simulation for Estimating the Wettability of Sandstone Hydrocarbon Formations

et al. 2020

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One of the techniques to increase oil recovery from hydrocarbon reservoirs is the injection of low salinity water. It is shown that the injection of low salinity water changes the wettability of the rock. However, there are argumentative debates concerning low salinity water effect on changing the wettability of the oil/brine/rock system in the oil reservoirs. In this regard, molecular dynamics simulation (MDS) as a tool to simulate the phenomena at the molecular level has been used for more than a decade. In this study, the Zisman plot (presented by KRUSS Company) was simulated through MDS, and then, contact angle experiments for n -decane interactions on the Bentheimer substrate in the presence of different concentrations of sodium ions were conducted. MDS was then used to simulate experiments and understand the wettability trend based on free-energy calculations. Hereafter, a new model was developed in this study to correlate free energies with contact angles. The developed model predicted the experimental results with high accuracy ( R 2 ∼ 0.98). A direct relation was observed between free energy and water contact angle. In contrast, an inverse relation was noticed between the ion concentration and the contact angle such that an increase in the ion concentration resulted in a decrease in the contact angle and vice versa. In other terms, increasing brine ionic concentrations in the presence of n -decane is linked to a decrease in free energies and an increase in the wetting state of a sandstone. The comparison between the developed model’s predicted contact angles and experimental observations showed a maximum deviation of 14.32%, which is in satisfactory agreement to conclude that MDS can be used as a valuable and economical tool to understand the wettability alteration process.

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“…Sepehrinia and Mohammadi [36] conducted a research on aluminum oxide and zirconium oxide on oil-wet dolomite surface with different dispersing medium such as cationic, anionic or nonionic surfactant. Their result showed that cationic surfactant was more effective in altering wettability of oil-wet dolomite rock to more water-wet condition [36].…”

Section: The Using Of Nanoparticles To Enhanced Oil Recoverymentioning

confidence: 99%

Overview of the nanoparticles application for reservoir engineering and Enhanced Oil Recovery (EOR) methods

Kułynycz

Pikłowska

Kulynych

2018

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Wettability alteration properties of fluorinated silica nanoparticles in liquid-loaded pores: An atomistic simulation

Cited by 22 publications

References 49 publications

Molecular Dynamics Simulation for Surface and Transport Properties of Fluorinated Silica Nanoparticles in Water or Decane: Application to Gas Recovery Enhancement

Molecular Dynamics Simulation for Surface and Transport Properties of Fluorinated Silica Nanoparticles in Water or Decane: Application to Gas Recovery Enhancement

Investigating the Applicability of Molecular Dynamics Simulation for Estimating the Wettability of Sandstone Hydrocarbon Formations

Overview of the nanoparticles application for reservoir engineering and Enhanced Oil Recovery (EOR) methods

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