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<p>This study investigated the atomic and macroscopic behavior of the dimerization process of gaseous C₃H₆ monomers using Reactive Molecular Dynamics (RMD) and Smoothed Particle Hydrodynamics (SPH) methods. The RMD method was employed as a precise atomic-scale simulation capable of calculating chemical reactions within a targeted structure. On the other hand, the SPH method enabled the examination of complex systems under various conditions, offering detailed insights into fluid dynamics and material reactions. The results from the reactive processes indicated the formation of C₆H₁₂ dimers within the simulation box after 15.2 ps. The addition of the Ziegler-Natta (ZN) catalyst to the initial sample reduced this time to 10.2 ps. Moreover, the presence of the ZN catalyst altered the reaction type from endothermic to exothermic, with a final energy of -97.91&#xa0;kcal.mol<sup>-1</sup>, which could be of significant interest for practical applications. On the macroscopic scale, the analysis of the stirred-bed reactor equipped with a designed helix agitator revealed structural and thermodynamic equilibrium within the initial C₃H₆ monomer sample at a temperature of 348.15&#xa0;K and a pressure of 21.71&#xa0;atm. This equilibrium remained unaffected upon the addition of the ZN catalyst to the monomers studied, and a suitable temperature distribution was observed within the reactor. The proper distribution of temperature and velocity among the gaseous propylene monomer particles led to stress equilibrium among the particles. With the particle mobility constrained between 0 and 0.02&#xa0;m.s<sup>-1</sup>, the initiation of the polymerization process within the target reactor was confirmed. It is expected that the results obtained from the RMD and SPH simulations will contribute to the optimization of the C₃H₆ monomer to C₆H₁₂ dimer conversion process for petrochemical applications.</p> Graphical abstract <p></p>

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Multiscale simulation of gas-phase propylene polymerization initiated by MgCl₂-supported Ziegler-Natta catalysts: a reactive molecular dynamics and smoothed particle hydrodynamics approach

  • 期刊论文

  • 发表日期：

    2025年7月1日

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  • Amirhosein yazdanbakhsh,
  • Vahid Haddadi-Asl,
  • Elahe Abdollahi,
  • Hadi Rostamipoor,
  • Asal Shahrasari,
  • Sajede Narjili

摘要

This study investigated the atomic and macroscopic behavior of the dimerization process of gaseous C₃H₆ monomers using Reactive Molecular Dynamics (RMD) and Smoothed Particle Hydrodynamics (SPH) methods. The RMD method was employed as a precise atomic-scale simulation capable of calculating chemical reactions within a targeted structure. On the other hand, the SPH method enabled the examination of complex systems under various conditions, offering detailed insights into fluid dynamics and material reactions. The results from the reactive processes indicated the formation of C₆H₁₂ dimers within the simulation box after 15.2 ps. The addition of the Ziegler-Natta (ZN) catalyst to the initial sample reduced this time to 10.2 ps. Moreover, the presence of the ZN catalyst altered the reaction type from endothermic to exothermic, with a final energy of -97.91 kcal.mol-1, which could be of significant interest for practical applications. On the macroscopic scale, the analysis of the stirred-bed reactor equipped with a designed helix agitator revealed structural and thermodynamic equilibrium within the initial C₃H₆ monomer sample at a temperature of 348.15 K and a pressure of 21.71 atm. This equilibrium remained unaffected upon the addition of the ZN catalyst to the monomers studied, and a suitable temperature distribution was observed within the reactor. The proper distribution of temperature and velocity among the gaseous propylene monomer particles led to stress equilibrium among the particles. With the particle mobility constrained between 0 and 0.02 m.s-1, the initiation of the polymerization process within the target reactor was confirmed. It is expected that the results obtained from the RMD and SPH simulations will contribute to the optimization of the C₃H₆ monomer to C₆H₁₂ dimer conversion process for petrochemical applications.

Graphical abstract