Oil displacement by supercritical CO2 in a water cut dead-end pore: Molecular dynamics simulation

Luan, Yalin; Liu, Bing; Hao, Peng; Zhan, Ke; Liu, Jianlin

doi:10.1016/j.petrol.2019.106899

Cited by 29 publications

(28 citation statements)

References 28 publications

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“…In this paper, a SiO 2 nanopore model was established to simulate the movement behavior of CO 2 gas and C 9 H 20 petroleum molecules in pores. There are various classical force fields available for selection, including three-site EPM2, SPC/E model, CLAYFF force field, COMPASS (Luan et al 2020) force field, and OPLS-AA force field (Edgar et al 2015). Herein, the force field for CO 2 was EPM2, CLAYFF force field was selected for quartz and nonane was modeled using the OPLS-AA force field.…”

Section: Methods and Modelsmentioning

confidence: 99%

“…They were fixed at both ends of the model to ensure the volume of the oleic and gaseous phases remain unchanged. To simulate real geological conditions, a complete hydroxylated silica surface was abstracted to represent the real reservoir pore surface (Koretsky et al 1998;Li et al 2020a;Luan et al 2020;Zhang et al 2020). In this simulation, SiO 2 , SiO 2 -H surfaces, and GN were fixed.…”

Section: Methods and Modelsmentioning

confidence: 99%

“…The non-bonded potential energy was composed of long-range electrostatic interaction and short-range Van der Waals interaction. To ensure higher computational efficiency, the particle-particle particle-mesh (PPPM) solver is used for the calculation of the long-range electrostatic interaction, while for short-term van der Waals interaction the 6-12 Lennard-Jones potential is selected to describe the vdW term (Luan et al 2020). The Nose-Hoover temperature controller is used to control the system temperature (Zhou et al 2020).…”

Section: Methods and Modelsmentioning

confidence: 99%

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Movement behavior of residual oil droplets and CO2: insights from molecular dynamics simulations

Luo

Liu

et al. 2022

J Petrol Explor Prod Technol

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After primary and secondary recovery of tight reservoirs, it becomes increasingly challenging to recover the remaining oil. Therefore, improving the recovery of the remaining oil is of great importance. Herein, molecular dynamics simulation (MD) of residual oil droplet movement behavior under CO2 displacement was conducted in a silica nanopores model. In this research, the movement behavior of CO2 in contact with residual oil droplets under different temperatures was analyzed, and the distribution of molecules number of CO2 and residual oil droplets was investigated. Then, the changes in pressure, kinetic energy, potential energy, van der Waals' force, Coulomb energy, long-range Coulomb potential, bond energy, and angular energy with time in the system after the contact between CO2 and residual oil droplets were studied. At last, the g(r) distribution of CO2–CO2, CO2-oil molecules, and oil molecules-oil molecules at different temperatures was deliberated. According to the results, the diffusion of CO2 can destroy residual oil droplets formed by the n-nonane and simultaneously peel off the n-nonane molecules that attach to SiO2 and graphene nanosheets (GN). The cutoff radius r of the CO2–CO2 is approximately 0.255 nm and that of the C–CO2 is 0.285 nm. The atomic force between CO2 and CO2 is relatively stronger. There is little effect caused by changing temperature on the radius where the maximum peak occurs in the radial distribution function (RDF)-g(r) of CO2–CO2 and C–CO2. The maximum peak of g(r) distribution of the CO2–CO2 in the system declines first and then rises with increasing temperature, while that of g(r) distribution of C–CO2 changes in the opposite way. At different temperatures, after the peak of g(r), its curve decreases with the increase in radius. The coordination number around C9H20 decreases, and the distribution of C9H20 becomes loose.

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Section: Methods and Modelsmentioning

confidence: 99%

Section: Methods and Modelsmentioning

confidence: 99%

Section: Methods and Modelsmentioning

confidence: 99%

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Movement behavior of residual oil droplets and CO2: insights from molecular dynamics simulations

Luo

Liu

et al. 2022

J Petrol Explor Prod Technol

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“…e simple point-charge (SPC) model was selected for water. A silica surface was abstracted to represent the real geologic conditions [26]. e quartz slab was generated with a sequence of α-quartz formed by an orthorhombic unit cell, and then, a fully coordinated surface (Si-O-Si bridged surface) was created by a series of quartz slabs.…”

Section: Simulation Modelmentioning

confidence: 99%

“…To build the hydrophilic silica surface, the bulk crystal of α -quartz along the [0 0 1] direction was cleaved. After that, on the fresh silica surface, H atoms were manually added, and the H atoms were linked with the O atoms [26]. Finally, the simulation model of deep-sea methane hydrate-bearing soil was formed as shown in Figure 1.…”

Section: Simulation Modelmentioning

confidence: 99%

Molecular Dynamics Simulation of the Effects of Methane Hydrate Phase Transition on Mechanical Properties of Deep‐Sea Methane Hydrate‐Bearing Soil

Zhang

et al. 2021

Advances in Civil Engineering

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In this paper, the methane hydrate phase transition process in deep-sea methane hydrate-bearing soil under heating and compression was simulated by the molecular dynamics method. The evolution of deep-sea methane hydrate-bearing soil’s microstructure, system energy, intermolecular interaction energy, and radial distribution function during heating and compression was investigated. The micromechanism of the influence of the methane hydrate phase transition on the mechanical properties of deep-sea methane hydrate-bearing soil was analyzed. The results demonstrated that the methane hydrate dissociation starts from both sides to the middle and the void spaces between the soil particles had nearly no change during the heating process. For the compression process, the methane hydrate on both sides and the middle dissociated at the same time, and the void spaces became smaller. The methane hydrate phase transition on the effects of mechanical properties of the deep-sea methane hydrate-bearing soil is mainly caused by three aspects. (1) the dissociation of methane hydrate incurs the decrease of methane hydrate saturation. The free water and methane molecules generated cannot migrate in time and thus lead to the increase of excess pore water press and excess pore gas press. (2) The dissipated energy causes the decrease of the effective stress between the soil particles. (3) Due to the methane hydrate decomposition, the free water molecules increase, which reduces the friction of soil particles.

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Mechanism for the effects of surface chemical composition and crystal face on the wettability of α-quartz surface

Deng

Rao

et al. 2023

Applied Surface Science

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Oil displacement by supercritical CO2 in a water cut dead-end pore: Molecular dynamics simulation

Cited by 29 publications

References 28 publications

Movement behavior of residual oil droplets and CO2: insights from molecular dynamics simulations

Movement behavior of residual oil droplets and CO2: insights from molecular dynamics simulations

Molecular Dynamics Simulation of the Effects of Methane Hydrate Phase Transition on Mechanical Properties of Deep‐Sea Methane Hydrate‐Bearing Soil

Mechanism for the effects of surface chemical composition and crystal face on the wettability of α-quartz surface

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