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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. [ABSTRACT FROM AUTHOR]

[Display omitted] • The CO 2 recovery from different types of quartz nanopores was discussed. • The higher the amount of CO 2 dissolved could improve the flow velocity of oil and gas in nanopores. • There were three flow modes in the oil–water two-phase flow process: WDOWF, WFOWF and ODOWF. • The effect of CO 2 on the distribution and flow of oil–water depends on the flow modes of oil–water. Multiphase flow in nanoporous media is ubiquitous in various fields, including geophysics, physical chemistry, and bioengineering. Tight sandstone reservoirs have relatively well-developed nanoscale pores. Understanding the mechanism of multiphase flow in nanoporous media is crucial for enhanced oil recovery. In this study, the pore distribution characteristics of tight sandstone cores were visually observed and analyzed through Wood's metal injection experiments and scanning electron microscopy. Subsequently, molecular dynamics simulations were used to establish a multiple-pore model with/without bound water. The mainstream channel (MC) was selected as the research pore, and multiple groups of molecular dynamics models with different oil–gas–water ratios were established to simulate multiphase flow. The results showed that the micro-nano-scale pore throats of the tight sandstone were well developed, necessitating a study of fluid flow characteristics within the nanopores. In the process of CO 2 injection production, the bound water could occupy dead-end pores (DEP) and small channels (SC), which was beneficial to the oil recovery. When there was no bound water, the MC mainly relied on the CO 2 displacement for oil recovery, while the DEP of the MC, the DEP of the SC, and the SC mainly relied on oil expansion and CO 2 extraction. In the MC nano-confined fluid flow process, the larger the proportion of CO 2 was, the lower the viscosity of the oil was, and the more easily it could flow. However, when water was present, three flow modes formed: water drop oil–water flow (WDOWF), water film oil–water flow (WFOWF), and oil drop oil–water flow (ODOWF), among which ODOWF had the greatest influence on the flow of bound fluid in the nanopores. The injection of CO 2 could improve the flow in the WDOWF and WFOWF modes and had no positive effect on the ODOWF. [ABSTRACT FROM AUTHOR]

• The mass transfer experiment of CO 2 -oil system was studied. • The oil phase swelling effect was characterized through the modified PR-EOS equation. • Diffusion coefficient of CO 2 and swelling factor of oil was calculated by using a variety of methods. • Effects of CO 2 on the potential energy and self-diffusion coefficient of oil. The oil volume expansion and CO 2 diffusion are one of the main mechanism of CO 2 -enhanced oil recovery (CO 2 -EOR). This paper established a series of experiments, numerical simulations, and molecular dynamics (MD) simulations to describe mass transfer behaviors between oil–gas phases. Expressly, the CO 2 diffusion coefficient and light oil swelling factor are signification parameters to quantify and analyze these behaviors. In detail, the CO 2 diffusion coefficient and the oil swelling factor were obtained from the traditional pressure decay method and the advanced MD simulation. Synthetically, the pressure decay method and MD simulation results were mutually verified. The results showed that the equilibrium pressure was proportional to the mole fraction of CO 2 and inversely proportional to the mole fraction of light oil. The equilibrium time was proportional to the mole fraction of CO 2 and light oil. At the temperature of 333.15 K and the initial pressure of 7.5 MPa, the CO 2 diffusion coefficient in light oil was positively correlated with the relative molar proportion of CO 2 , while the light oil swelling factor was vice versa. In addition, the closer to the CO 2 -light oil interface, the greater the light oil's potential energy and self-diffusion coefficient, and the stronger the transport ability. [ABSTRACT FROM AUTHOR]

CO 2 -enhanced oil recovery (CO 2 -EOR) technology has shown great application potential in the development of tight reservoirs. Since the proportion of nano-pores in tight oil reservoirs exceeds 77%, it is necessary to further study the occurrence state of crude oil in nano-pores. In this paper, the molecular dynamics simulation was applied to study the adsorption and diffusion behaviors of multi-component crude oil in quartz (hydrophilic) nano-pores. Besides, the density discretization method was used to investigate the occurrence characteristics of crude oil, the proportion of movable fluid in nano-pores, and the effects of CO 2 and polar molecules (C 3 H 6 O) on the adsorption characteristics of crude oil. The simulation results showed that the adsorption state of crude oil in the quartz nano-pores was in the form of 4 adsorption layers with a thickness of 0.45 nm each. In nano-pores, the oil molecules with longer molecular chains were more likely to aggregate and adsorb on the quartz surface. Among them, polar oil molecules have the strongest adsorption capacity on the quartz surface. Moreover, the crude oil potential energy and the self-diffusion coefficient gradually increased from the vicinity of the quartz wall and tended to be stable in the free layer. Meanwhile, the content of movable crude oil gradually augmented with the increasement of nanometer pore width and temperature. Furthermore, the pressure had little effect on the density distribution of crude oil in the pores. In contrast, the temperature had a more significant effect on the density distribution of the adsorption layer. At last, due to the more substantial adsorption capacity of CO 2 on the rock surface, the crude oil adsorbed initially on the rock surface would be stripped off by CO 2 , converting from irreducible oil to moveable oil. [Display omitted] • Distribution profile of adsorbed and free crude oil in various nanoslits. • The self-diffusion coefficient and potential energy of crude oil at different positions. • Temperature has a great influence on the occurrence state of crude oil. • Effects of different proportions of CO 2 on the occurrence state of crude oil in nanoslits. [ABSTRACT FROM AUTHOR]