The Cracking of N-Heptane in the Gas Phase State and in the HZSM-5 Zeolite: A Quantum Molecular Dynamics Study

October 10, 2002

Journal Article

The Cracking of N-Heptane in the Gas Phase State and in the HZSM-5 Zeolite: A Quantum Molecular Dynamics Study

Abstract

Quantum molecular dynamics is used to investigate the cracking of a representative hydrocarbon of the paraffin family (n-heptane), analysing the effects of temperature in the fragmentation of n-heptane when this compound is in the gas phase and inside a typical industrial catalyst (zeolite HZSM-5). The hydrocarbon structural and electronic features in the two environments are determined and compared. The results substantiate current views and exhibit the basic aspects in the cracking of n-heptane.

Revised: January 23, 2012 | Published: October 10, 2002

Citation

Zaragoza I.P., and R. Santamaria. 2002. The Cracking of N-Heptane in the Gas Phase State and in the HZSM-5 Zeolite: A Quantum Molecular Dynamics Study. Molecular Physics 100, no. 19:3139-3145.