Molecular Dynamic Simulation of N-Heptane Hydroconversion Over Pt/MSU Catalyst: Effect of Catalyst Morphology and Topology on Performance from Diffusion and Kinetic Point of View

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.