Ultra Accelerated Quantum Chemical Molecular Dynamics Study on Ethylene Polymerization Reaction Using CpSiH2NHTiCl2—Constrained Geometry Catalyst

Abstract

The ethylene polymerization process using constrained geometry catalyst CpSiH 2 -NH-TiCl 2 (CGC) was investigated by ultra accelerated quantum chemical molecular dynamics (UA-QCMD). We observed that the co catalyst MAO reacted with Ti CGC and forms ion pair within 85 fs. With the coordination of ethylene monomer the MAO-CGC ion pair dissociated and once the initial ethylene insertion has taken place, the further ethylene insertion occurring with a less energy barrier, is in good agreement with experimental findings.

CO Oxidation and NO Reduction on a MgO(100) Supported Pd Cluster: A Quantum Chemical Molecular Dynamics Study

“…The accuracy or transferability of our QCMD method is calibrated to reproduce a limited set of first-principles calculation results. There are some of our recent papers, which will be able to partially validate the transferability of our calculation. − ,,,− …”