Interfacial interactions between Bakken crude oil and injected gases at reservoir temperature: A molecular dynamics simulation study

Li, Chuncheng; Pu, Hui; Zhong, Xun; Li, Yinghui; Zhao, Julia Xiaojun

doi:10.1016/j.fuel.2020.118058

Cited by 36 publications

(17 citation statements)

References 48 publications

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“…During the simulation, the pressure, total energy, kinetic energy, potential energy, van der Waals force energy, Coulomb energy, long-range Coulomb potential, bond energy, and angular energy of the system exhibit identical change characteristics at different temperatures, while the initial and final values differ with increasing temperature. Regardless of macroscopic and microscopic systems, temperature remains one of the key factors affecting the form of matter (Li et al 2020b;Balogun et al 2021;Pan et al 2021). In this paper, the movement behavior of CO 2 and residual oil droplets in the nano-slit model was investigated at different temperatures.…”

Section: Energy Change Characteristics At Different Temperaturesmentioning

confidence: 99%

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: Energy Change Characteristics At Different Temperaturesmentioning

confidence: 99%

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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“…The predicted results were in good agreement with the experimental results. Subsequently, Li used the same method to establish the Bakken crude oil model and successfully predicted the solvent solubility and swelling rate.…”

Section: Introductionmentioning

confidence: 99%

Molecular Insight into the Extraction Behaviors of Confined Heavy Oil in the Nanopore by CO₂/C₃H₈in Huff-n-Puff Process

Liu

Zhang

et al. 2022

Energy Fuels

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The residual oil present in localized low-permeability pores in heavy oil reservoirs is a limiting factor in oil recovery. In this study, molecular simulations were used to comprehensively describe the flow mechanisms and potential performance when using CO 2 and C 3 H 8 as solvents to assist the extraction of oil in quartz nanopores. We showed that CO 2 and C 3 H 8 effectively reduced residual oil in pores during the soaking stage. The adsorption of CO 2 on the SiO 2 surface broke the heavy oil away from it, significantly reducing interaction between the surface and the oil and allowing it to flow out. C 3 H 8 broke heavy oil down into individual molecules or small clusters, aiding the oil to flow out of the pore. With insufficient soaking, the reflux phenomenon of oil during the depletion stage caused a high residual oil amount for both the CO 2 and C 3 H 8 simulations. With sufficient soaking within the CO 2 simulation, the CO 2 desorbed from the surface and escaped from the oil, generating a gas phase within the pore that provided a driving force to push the oil out. Sufficient soaking within the C 3 H 8 simulation did not significantly change the amount of residual oil during the depletion stage. The adhesion of residual oil on the pore surface prevented the oil from flowing out of the pore with C 3 H 8 . The synergistic behavior of the CO 2 /C 3 H 8 mixture was explored to better understand the advantages of combining different solvent extraction mechanisms. A combination of 70% CO 2 + 30% C 3 H 8 effectively extracted heavy oil during the soaking stage and had the best recovery in the depletion stage. This study revealed the mechanism of flow interaction between solvents and heavy oil under confined conditions at the molecular level. Furthermore, this study provides helpful information to guide the enhancement of heavy oil recovery.

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“…In recent years, molecular dynamics simulation has been an important technique to explore the microdiffusion behavior of gases in liquids. 23 − 26 By combining the experimental study and molecular dynamics simulation, the effect of underlying fundamental interactions on the macroscopic dispersion property of CO in different molecules can be explored. On these bases, the solubility of CO in different complex heavy oils could be better understood.…”

Section: Introductionmentioning

confidence: 99%

“…Most of the previous researches mainly aimed at the experimental measurement and predictive model development for solubility estimation. − ,, There is still a lack of systematic study to deal with the influence of intrinsic structures on the CO dissolving behavior at the molecular level. In recent years, molecular dynamics simulation has been an important technique to explore the microdiffusion behavior of gases in liquids. − By combining the experimental study and molecular dynamics simulation, the effect of underlying fundamental interactions on the macroscopic dispersion property of CO in different molecules can be explored. On these bases, the solubility of CO in different complex heavy oils could be better understood.…”

Section: Introductionmentioning

confidence: 99%

Structure–Solubility Relationship of CO Dispersion in Model Hydrocarbon Liquids and Heavy Oil Fractions

et al. 2021

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The solubility of CO in heavy oils is an important parameter for designing and optimizing the partial upgrading process of heavy oil under CO/syngas and water. To study the structure–solubility relationship of CO dispersion in organic liquids, the solubility of CO in hydrocarbons ( n -hexane, n -octane, n -hexadecane, cyclohexane, toluene, and 1-methylnaphthalene), petroleum distillates, and residues from Canadian oil sand bitumen was measured at different temperatures and pressures. The dispersion behavior of CO in different molecules was simulated by the molecular dynamics calculation. The role of water on CO dispersion in these systems was also explored. Experimental data show that the increase of both paraffinic chain length and aromaticity of molecules could hinder the dissolution of CO. By theoretical calculation, it is found that n -hexadecane and 1-methylnaphthalene present the strongest self-aggregation tendency, resulting in the low interaction with CO. The intermolecular forces of hydrocarbons appear to be the key factor determining the CO solubility. The dissolved H 2 O molecules could weaken the intermolecular forces of hydrocarbons and thus increase the CO solubility. Based on the model system study, the solubility of CO in complex petroleum distillates and heavy residues is rationalized by their molecular composition, which is mainly dependent on the relative proportion of paraffins to aromatics.

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Interfacial interactions between Bakken crude oil and injected gases at reservoir temperature: A molecular dynamics simulation study

Cited by 36 publications

References 48 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 Insight into the Extraction Behaviors of Confined Heavy Oil in the Nanopore by CO₂/C₃H₈in Huff-n-Puff Process

Structure–Solubility Relationship of CO Dispersion in Model Hydrocarbon Liquids and Heavy Oil Fractions

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Interfacial interactions between Bakken crude oil and injected gases at reservoir temperature: A molecular dynamics simulation study

Cited by 36 publications

References 48 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 Insight into the Extraction Behaviors of Confined Heavy Oil in the Nanopore by CO2/C3H8in Huff-n-Puff Process

Structure–Solubility Relationship of CO Dispersion in Model Hydrocarbon Liquids and Heavy Oil Fractions

Contact Info

Product

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About

Molecular Insight into the Extraction Behaviors of Confined Heavy Oil in the Nanopore by CO₂/C₃H₈in Huff-n-Puff Process