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Janus Silica Nanoparticles at Three-Phase Interface of Oil–Calcite–Electrolyte Water: Molecular Dynamics Simulation

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Abstract

Nanofluid injection into oil reservoirs is a novel chemical enhanced oil recovery (EOR) method and has been the subject of many researches in recent years. Despite its increasing applications, there is not enough information on the mechanisms and microscopic aspects of nanoparticle performance in EOR processes. Among nanoparticles, Janus nanoparticles (JNPs), which have two distinct hydrophilic and hydrophobic sides, can play an effective role in oil recovery enhancement applications. In the present study, molecular dynamics (MD) simulations were performed to provide a molecular-scale insight into the working mechanisms of silica Janus nanoparticles in oil recovery enhancement by considering the presence of sodium, chlorine, magnesium and sulfate ions. The calcite surface interacts with the mixture of heptane, decane, and toluene as the oil phase. Based on the simulation results, the mechanism of oil detachment from the calcite surface involves several steps. Due to the electrostatic interactions between the nanofluid and the calcite, the formation of a water channel towards the calcite surface begins, and the nanofluid reaches and spreads over the calcite surface, which is influenced by two factors: hydrogen bonds between water and calcite; the presence of ions in the nanofluid, which can increase the hydrophilicity of the calcite surface. Thus, the oil molecules remain as a droplet on the rock surface. Subsequently, the JNPs approach to the oil–water interface near the calcite surface and push the oil droplet upward so that the oil phase completely detaches from the surface. The presence of ionic compounds around the JNPs increases their electrostatic interactions with each other and also increases the probability agglomeration of JNPs, which is a negative factor. On the other hand, they increase the electrostatic interactions of JNPs with calcite, which is a positive factor. Therefore, it is necessary to choose the optimal concentration of the ionic compounds in the injected nanofluid. According to the simulation results, JNPs could increase the viscosity of the water phase by 60% and reduce the surface tension of water–oil by 33%. Under the reservoir temperature and pressure conditions, the diffusion coefficient of 1nm JNPs has increased from 3.33 × 10–10 to 6.67 × 10–10 m2/s. The results of this study may be useful for designing favorable conditions for nanofluid injection in the EOR applications.

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Data availability

The data that support the findings of this study are available upon reasonable request.

Abbreviations

COM:

Center of mass

CSAJN:

Composite silica-based amphiphilic Janus nanosheets

D:

Diffusion coefficient

E:

Potential energy

EOR:

Enhanced oil recovery

EW:

Electrolyte water

g(r):

Radial distribution function

IFT:

Interfacial tension

JNP:

Janus nanoparticle

KB :

Boltzmann coefficient

LAMMPS:

Large atomic/molecular massively parallel simulator

LJ:

Lennard–Jones

Lz :

The thickness of the interface

MD:

Molecular dynamics

MSD:

Mean square displacement

N:

Number of atoms

n(r):

Number of atoms in distance r

NP:

Nanoparticle

NVT:

Canonical ensemble

PPPM:

Particle–Particle, Particle–Mesh

PW:

Pure Water

pxx :

Pressure in y-direction

pyy :

Pressure in z-direction

pzz :

Pressure in x-direction

q:

Atom charge

rij :

Distance between two interacting particles

r(t):

Displacement magnitude of molecules in the time of t

T:

Temperature

V:

Total volume

VMD:

visual molecular dynamics

wt%:

Weight percent

η:

Viscosity

ρ:

Average density

ϒ:

Interfacial tension

ε:

Depth of the potential well

σ:

The distance at which the particle–particle potential energy is zero

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Authors and Affiliations

  1. Faculty of Chemical Engineering, Tarbiat Modares University, Tehran, Iran

    Zahra Tohidi, Arezou Jafari & Mohammadreza Omidkhah

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  1. Zahra Tohidi
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Tohidi, Z., Jafari, A. & Omidkhah, M. Janus Silica Nanoparticles at Three-Phase Interface of Oil–Calcite–Electrolyte Water: Molecular Dynamics Simulation. Korean J. Chem. Eng. 41, 1077–1092 (2024). https://doi.org/10.1007/s11814-024-00055-y

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