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Context <p>Carbon capture, utilization, and storage technology has garnered increasing attention across various industries. To further elucidate the mechanism of CO<sub>2</sub> enhanced oil recovery, an amphiphilic surfactant was designed based on β-cyclodextrin. The mechanism of oil detachment from SiO<sub>2</sub> was investigated through molecular dynamics simulations. Density distribution curves and diffusion coefficients of oil phase and CO<sub>2</sub> indicated improved miscibility following the addition of surfactants. Subsequent analysis of desorption efficiency for oil phase revealed that the enhanced miscibility between CO<sub>2</sub> and oil molecules facilitated desorption from solid surfaces. The C2-OAC7 system exhibited superior desorption effects due to lower energy levels associated with CO<sub>2</sub> + surfactant and oil interactions. The addition of surfactants promoted mutual dissolution of CO<sub>2</sub> and oil primarily through increased cavity space in β-cyclodextrin, enhancing van der Waals forces between CO<sub>2</sub>-philic/oil-philic groups with CO<sub>2</sub> and octane respectively. This study provides valuable data references and theoretical foundations for structural design and action mechanisms of miscible surfactants.</p> Method <p>In this study, Packmol was employed to construct the model, Gromacs was utilized for molecular dynamics simulations, and VMD was adopted for graphical visualization. Initially, the energy minimization of the two systems, namely “CO<sub>2</sub> + Surfactant” and “Oil + SiO<sub>2</sub>-OH,” was performed. Subsequently, 1ns NPT simulations were conducted on both systems under specific conditions: 313 K and 105 bar for the “CO<sub>2</sub> + Surfactant” system, and 298 K and 101.325 kPa for the “Oil + SiO<sub>2</sub>-OH” system. Finally, a 10ns NPT simulation was carried out. The Berendsen and Parrinello-Rahman methods are used to maintain system pressure. The LINCS algorithm is employed to constrain molecular bond lengths, while the Lennard–Jones potential is applied to define the cutoff radius. Long-range electrostatic interactions are handled using the Particle-Mesh Ewald (PME) summation method.</p>

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Molecular dynamics simulation of crude oil detachment using ScCO2 and miscible agents on SiO2 surfaces

  • 期刊论文

  • 发表日期：

    2025年6月24日

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  • Congying Lu,
  • Yue Zhao,
  • Zhenyu Yuan,
  • Xinyi Xu,
  • Limin Li,
  • Qinghe Gao,
  • Wei Ding

摘要

Context

Carbon capture, utilization, and storage technology has garnered increasing attention across various industries. To further elucidate the mechanism of CO2 enhanced oil recovery, an amphiphilic surfactant was designed based on β-cyclodextrin. The mechanism of oil detachment from SiO2 was investigated through molecular dynamics simulations. Density distribution curves and diffusion coefficients of oil phase and CO2 indicated improved miscibility following the addition of surfactants. Subsequent analysis of desorption efficiency for oil phase revealed that the enhanced miscibility between CO2 and oil molecules facilitated desorption from solid surfaces. The C2-OAC7 system exhibited superior desorption effects due to lower energy levels associated with CO2 + surfactant and oil interactions. The addition of surfactants promoted mutual dissolution of CO2 and oil primarily through increased cavity space in β-cyclodextrin, enhancing van der Waals forces between CO2-philic/oil-philic groups with CO2 and octane respectively. This study provides valuable data references and theoretical foundations for structural design and action mechanisms of miscible surfactants.

Method

In this study, Packmol was employed to construct the model, Gromacs was utilized for molecular dynamics simulations, and VMD was adopted for graphical visualization. Initially, the energy minimization of the two systems, namely “CO2 + Surfactant” and “Oil + SiO2-OH,” was performed. Subsequently, 1ns NPT simulations were conducted on both systems under specific conditions: 313 K and 105 bar for the “CO2 + Surfactant” system, and 298 K and 101.325 kPa for the “Oil + SiO2-OH” system. Finally, a 10ns NPT simulation was carried out. The Berendsen and Parrinello-Rahman methods are used to maintain system pressure. The LINCS algorithm is employed to constrain molecular bond lengths, while the Lennard–Jones potential is applied to define the cutoff radius. Long-range electrostatic interactions are handled using the Particle-Mesh Ewald (PME) summation method.