[P01-42] poster sess.

Japanese

[P42] Molecular Dynamics Analysis of Wax Molecule Behavior at Zeolite Interfaces and within Zeolite Pores

○Hianata Fujisaki¹, Yusuke Kanematsu¹, Takayoshi Ishimoto¹ (1. Hiroshima University Graduate School)

Keywords:

Molecular Dynamics,Zeolite,Wax Cracking

In Fischer–Tropsch synthesis, the formation of wax components can lead to catalyst deactivation and reduced product selectivity, making their controlled cracking over zeolites an important issue. However, molecular structural changes and local dynamics of long-chain hydrocarbons at zeolite interfaces and within pores remain poorly understood. In this study, molecular dynamics simulations were performed to investigate the behavior of wax model molecules in zeolite environments. Local structural changes and molecular dynamics were analyzed, and cracking behavior was further examined using a reactive force field approach.