Molecular Dynamic Simulation of N-heptane Hydro conversion over Pt/MSU Catalyst. Effect of Catalyst Morphology and Topology on Performance from Diffusion and Kinetic Point of View

Articles in Press

Document Type : Original Article

Authors

1 Chemical Engineering, Faculty of Engineering, Arak, Iran, Arak University

2 Department of Chemical Engineering, Faculty of Engineering, Arak, Arak University.

3 Department of Chemical Engineering, Faculty of Engineering, Iran, Arak, Arak University.

4 Department of Basic Science, Ahvaz Faculty of Petroleum, Iran, Ahvaz, Petroleum University of Technology,

10.22034/ijche.2023.374270.1255

Abstract

A molecular dynamic simulation study of n-heptane hydro conversion over bifunctional Pt/MSU catalyst have been accomplished. Investigating morphology and topology of catalyst structure, the performance of catalyst through diffusing feed as particles, passing through pores and connecting channels have been analyzed. Furthermore, product selectivity and other specific structural properties in the range of 573-723K and atmospheric pressure have been assessed from diffusion and kinetic point of view. The result of diffusion illustrates that the MSD of n-alkanes has incremental trend with temperature. Maximum MSD for monobranched (MB) and multibranched (MTB) isomers are 45000 and 25000A2 respectively. Diffusion coefficient for MB, MTB and methane are 91.8, 54.3 and 457m2/s. From kinetic simulation, the feed conversion, pairwise lateral interaction according to DFT calculation and Morse potential function are achieved and the source of cracked and isomer products have been specified.

Keywords

Main Subjects

Iranian Chemical Engineering Journal

Articles in Press, Accepted Manuscript
Available Online from 01 May 2023

Files

Share

How to cite

Statistics