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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]

Abstract Shale gas is a potential substitute for the gradually depleted conventional oil and gas resources. Since studies on microscopic behavior of shale gas in nano−slits and the exact mechanical mechanisms behind it are still in urgent demand, this paper uses the model of graphite layers to describe microscopic details of shale gas occurrence behavior in organic−rich nano−slits from the viewpoint of molecular interactions by molecular simulation. "Dual adsorption mechanisms" and the consistency theory of gas distributions affected by wall effects under the condition of no overlapped wall force field are proposed to clarify the formation mechanisms of shale gas in the nano−slits. Results also show the critical channel width for all gases to be affected by the nano−scale effects is between 1 and 2 nm, and the regions (counted from the gas zone) for overlapped wall force field in 0.5 and 1 nm slits are about 0.32 and 0.42 nm, respectively. Furthermore, the effects of overlapped wall forces, channel size and pressure variations on gas aggregation and its movability etc., interaction mechanisms inside the nano−slits and their causalities, the development enlightenment for Knudsen layer (KL) and the whole gas have been explicitly depicted and clarified, which is expected to be a useful reference not only for shale gas evaluation and exploitation, but also for widespread research of gas occurrence phenomena in carbon−based materials in the field of industry. Highlights • Systematic interactions for partial shale gas and its relationship with microscopic gas behavior in nano−slits are studied. • "Dual adsorption mechanisms" and the consistency theory of gas distributions are proposed. • The enlightenment for gas development is presented from the viewpoint of microscopic mechanical mechanisms. [ABSTRACT FROM AUTHOR]

[Display omitted] • Revealing the effect of CO 2 on oil potential energy in nanopores. • CO 2 solubility and oil swelling factor explained within nanopores. • Influence of CO 2 on the recovery law of different components in oil. • Analysis of different water film thickness on CO 2 enhanced oil recovery. Understanding the mechanisms of CO 2 extraction or flooding are vital for enhancing oil recovery (EOR) in tight reservoirs. In this study, the CO 2 EOR mechanism in the displacement-affected area (DPAA) and diffusion-affected area (DFAA) of quartz nanopores were thoroughly investigated using molecular dynamics simulation techniques. First, the following two contents were mainly simulated, namely CO 2 flooding oil in the single/double nanopores of DPAA and CO 2 extraction oil in dead-end nanopores of the DFAA with and without the water film. Then, tight oil potential energy, threshold capillary pressure, CO 2 solubility, and oil swelling in nanopores were calculated to clarify the effects of CO 2 on oil transport. Moreover, different CO 2 injection/flowback rates and different water film thicknesses on dead-end nanopores on oil recovery were discussed. In the DPAA, the CO 2 solubility and the oil swelling factor gradually decreased with distance from the CO 2 -oil interface (Y = 0 nm), where the higher the injection rate, the more easily the CO 2 dissolved in the oil. However, the injection rate of CO 2 was inversely proportional to oil recovery. In addition, it took longer for the displacement efficiency in the 6 nm pore of double pores to reach the same displacement efficiency as in the single 6 nm pore. In the DFAA, the effect of flowback rate on the displacement efficiency of oil was relatively low. However, the thickness of the water film was a key factor that affected the oil displacement efficiency in the DFAA. [ABSTRACT FROM AUTHOR]

Highlights • Systematic nano-scale effects are characterized by virtue of clearly defined layers. • The main reason for the variation law of Knudsen layer thickness is revealed. • The role of density gullies as "lubricant layers" is shown. • The role of gas-gas interactions in controlling molecular motion is evidenced. • Nano-scale effects on gas movability are displayed. Abstract As an unconventional natural gas resource, shale gas plays a significant role in satisfying increasing global energy demands. Because of the less costs and better repeatability of molecular simulation for nano-scale research, it's becoming a nice way to study the distribution and motion characteristics of shale gas, which is the key to get insights into the nano-scale effects in shale matrix. In this paper, pressure-dependent equilibrium molecular simulation of shale gas in organic-rich nano-slit is conducted, where the gas is divided into clearly defined layers and the structural and motion characteristics of different parts are detailedly analyzed, making systematic observations and descriptions of nano-scale effects happen. By virtue of this, the variation law of shale gas in the nano-slit and the mechanical theory behind it are proposed. Results also reveal the main reason for the roundabout ascension variation of Knudsen layer (KL) thickness, the role of density gullies as "lubricant layers" to enhance the diffusion in adsorption layers, the evidence of the role of gas-gas interactions in controlling molecular motion in addition to gas-wall interactions, nano-scale effects on gas movability with pressure from the viewpoint of gas development, etc. The physical phenomena caused by nano-scale effects and their variations with pressure in organic-rich nano-slit have been explicitly clarified, which is expected to be a useful reference for shale gas evaluation and exploitation. [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]