Molecular interaction mechanism and performance evaluation in the liquid-liquid extraction process of ionic liquid-heptane-tertiary butanol based on molecular dynamics

Chen, Zhengrun; Shen, Yuanyuan; Zhang, Hongru; Dai, Yasen; Qu, Yajuan; Zhu, Zhaoyou; Cui, Peizhe; Ma, Yixin; Wang, Yinglong

doi:10.1016/j.molliq.2021.116837

Cited by 13 publications

(4 citation statements)

References 44 publications

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“…The position of the RDF peak is very important in molecular dynamics simulation studies, which can reflect many problems. The peak of RDF is less than or equal to 3.5 Å, which indicates that there are chemical or hydrogen bonding interactions between the other atoms and the reference atoms; if the peak is greater than 3.5 Å, it indicates that van der Waals and electrostatic forces play a dominant role in the system (Chen et al, 2021). Figure 6 shows the RDF distributions of dodecane-dodecane and dodecane-CO 2 RDF distributions, revealing their changes during the separation process (Fang et al, 2017).…”

Section: Figurementioning

confidence: 99%

A review of the flow characteristics of shale oil and the microscopic mechanism of CO2 flooding by molecular dynamics simulation

Huang,

Yu,

et al. 2024

Front. Earth Sci.

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Shale oil is stored in nanoscale shale reservoirs. To explore enhanced recovery, it is essential to characterize the flow of hydrocarbons in nanopores. Molecular dynamics simulation is required for high-precision and high-cost experiments related to nanoscale pores. This technology is crucial for studying the kinetic characteristics of substances at the micro- and nanoscale and has become an important research method in the field of micro-mechanism research of shale oil extraction. This paper presents the principles and methods of molecular dynamics simulation technology, summarizes common molecular models and applicable force fields for simulating shale oil flow and enhanced recovery studies, and analyzes relevant physical parameters characterizing the distribution and kinetic properties of shale oil in nanopores. The physical parameters analyzed include interaction energy, density distribution, radial distribution function, mean-square displacement, and diffusion coefficient. This text describes how molecular dynamics simulation explains the mechanism of oil driving in CO2 injection technology and the factors that influence it. It also summarizes the advantages and disadvantages of molecular dynamics simulation in CO2 injection for enhanced recovery of shale oil. Furthermore, it presents the development trend of molecular dynamics simulation in shale reservoirs. The aim is to provide theoretical support for the development of unconventional oil and gas.

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Section: Figurementioning

confidence: 99%

A review of the flow characteristics of shale oil and the microscopic mechanism of CO2 flooding by molecular dynamics simulation

Huang,

Yu,

et al. 2024

Front. Earth Sci.

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“…Where dN is the number of atoms (molecules) that have a force on the reference atom within a certain range (r, r + dr), ρ is the atom density. The peak position of RDF played an important role (Chen et al, 2021). In the RDF diagram, if the peak position is less than or equal to 3.5 Å, there is a chemical or hydrogen bond between reference atoms and other atoms.…”

Section: Radial Distribution Function and Intermolecular Force Analysismentioning

confidence: 99%

Oil Occurrence States in Shale Mixed Inorganic Matter Nanopores

et al. 2022

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In present paper, the mineral and fluid compositions of shale oil from the Songliao Basin are analyzed systematically using core samples, X-ray diffractometer (XRD), and gas chromatography (GC). The effects of shale mineral composition, pore size, temperature, and pressure on the mass density of the adsorbed layers are then studied utilizing molecular dynamics simulation. The results show that illite and quartz are predominant in the micro petrological components of the shale, and nC19 is the main carbon peak. The fluid consists primarily of n-alkane molecules, and nC19 is found to be representative of the shale oil composition. Moreover, the adsorbing effect of quartz-illite mixed wall is between that of a pure mineral wall (illite and quartz), indicating that the selection of a mixed wall is similar to the actual shale composition. If the pores are inorganic, the minimum pore size of only adsorption oil is smaller than the organic pores. The critical adsorption point of shale oil in inorganic pores is less than 3.2 nm. Furthermore, compared to pressure, the temperature has a more significant effect on fluid adsorption due to the correlation with the kinetic energy of alkane molecules. This research shows the oil occurrence status in inorganic matter nanopore with a mixed solid wall, and provides theoretical support for shale oil exploration.

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“…The results were beneficial to screen the ionic liquid extractants needed by industry. Chen et al also studied the molecular interactions between different ionic liquids and n -heptane/ tert -butanol, which also provided some guidance for ionic liquids as extractants. Therefore, the molecular dynamics (MD) simulation was also adopted to explore the influence of diphenylamine on the interaction force of solvents in the molecule lever so as to better understand their VLE behavior.…”

Section: Introductionmentioning

confidence: 99%

Effects of Diphenylamine on Binary Systems of Acetone + Ethanol, Acetone + Cyclohexane, and Ethanol + Cyclohexane at 101.3 kPa: Vapor–Liquid Equilibrium Measurement and Molecular Simulation

Fang

et al. 2023

J. Chem. Eng. Data

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The recovery of organic solvents is important in the process of extracting nitrocellulose from waste propellants. Until now, the influence of diphenylamine from waste propellants on organic solvents has not been clear, which is a critical factor for their separation. In this paper, binary and ternary vapor–liquid equilibrium systems referring to mixtures containing diphenylamine, acetone, ethanol, and cyclohexane at 101.3 kPa were investigated systemically. The experimental results shows that diphenylamine increased the equilibrium temperature, decreased the relative volatility of organic solvents, and has a limited effect on the azeotropic composition for the systems of acetone + cyclohexane and ethanol + cyclohexane. In addition, a molecular dynamics analysis through GROMACS software was adopted to explore the interaction between diphenylamine and the above solvents, and the results show that the order of magnitude of the interaction force is: acetone is greater than ethanol and ethanol is greater than cyclohexane. This might be the main reason for the decreasing relative volatility of organic solvents.

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Molecular interaction mechanism and performance evaluation in the liquid-liquid extraction process of ionic liquid-heptane-tertiary butanol based on molecular dynamics

Cited by 13 publications

References 44 publications

A review of the flow characteristics of shale oil and the microscopic mechanism of CO2 flooding by molecular dynamics simulation

A review of the flow characteristics of shale oil and the microscopic mechanism of CO2 flooding by molecular dynamics simulation

Oil Occurrence States in Shale Mixed Inorganic Matter Nanopores

Effects of Diphenylamine on Binary Systems of Acetone + Ethanol, Acetone + Cyclohexane, and Ethanol + Cyclohexane at 101.3 kPa: Vapor–Liquid Equilibrium Measurement and Molecular Simulation

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