Molecular Simulation Of The Selective Hydrogenation Of Acetlene

The acetylene hydrogenation is one of the most important processes of ethylene industry by steam cracking method,by using the method of acetylene hydrogenation,we reduced the content of acetylene to below 1 ?L/L to make sure that the purity of ethylene can meet the requirements of the polymerization process.In this paper,we used the molecular simulation to study the selective hydrogenation of acetylene.This study can not only make us understand more of the acetylene hydrogenation process,and it also had some reference for the experimental research.In this paper,we used the molecular dynamics simulation to construct a molecular simulation model which acetylene, ethylene, and C8H18 molecular diffuse in the pore of alumina catalyst.We studied the diffusion behavior of molecules by the selective hydrogenation in pores of alumina and the influence of different pore channels on the diffusion of gas molecules. We found that the diffusion of ethylene is better than acetylene ;The diffusion of C8H18 in the pores of alumina catalyst was very bad. When the C8H18 accumulated in the catalyst pore,it would inhibit the diffusion of ethylene and acetylene;The different catalysts had little effect on the diffusion of the ethylene and acetylene.Moreover,we studied the mechanism of the acetylene selective hydrogenation reaction.We calculated the adsorption energy and transition states of the three reaction processes of hydrogen dissociation, acetylene hydrogenation and ethylene hydrogenation.We also studied on the effect of silver on the catalytic performance.In conclusion,This paper studied the molecular self-diffusion in the pores of the catalyst and the mechanism of selective hydrogenation of acetylene catalytic process.