کد مقاله | کد نشریه | سال انتشار | مقاله انگلیسی | نسخه تمام متن |
---|---|---|---|---|
443883 | 692795 | 2006 | 10 صفحه PDF | دانلود رایگان |

Molecular modeling was used to analyze the phenomena involved in the sorption of hydrocarbons by the Pt/Al2O3 reforming catalyst. The interactions between the atoms of the catalyst structure and the molecules of the model reforming compounds were described in terms of the universal forcefield. Making use of the GCMC algorithms, the adsorption isotherms for the reagents in the catalytic system and the temperature dependence of the Henry constant were determined. The research has produced the following major findings: the amount of the hydrocarbon molecules adsorbed rises with increasing pressure and decreasing temperature, and the adsorption isotherm for toluene has a characteristic plot as compared to the isotherms of the other hydrocarbons studied. Mass cloud analysis has revealed a favorable effect of platinum on adsorption in the catalyst model.
Journal: Journal of Molecular Graphics and Modelling - Volume 25, Issue 1, September 2006, Pages 116–125