title: Simulating adsorption of n-heptane in the Pt/Al2O3 model: influence of platinum.
abstract: The molecular modeling method refered to in the literature as Grand Canonical Monte Carlo was used to analyze the phenomenon of n-heptane adsorption on the Pt/gamma-Al(2)O(3) catalyst. In order to describe relevant interactions, use was made of the forcefield methods (UFF and CVFF). With the conditions adopted for the purpose of the study, Pt was found to exert an advantageous effect on the adsorption of n-heptane. The number of adsorbed molecules was related to the content of the noble metal, and the relation was directly proportional, when temperature and pressure were constant. The contribution of Pt was most distinct at 573 K and 100 kPa.
authors.affiliation: Institute of Chemistry and Technology of Petroleum and Coal, Wrocław University of Technology, ul. Gdańska 7/9, 50-344 Wrocław, Poland. sbart@pwr.wroc.pl
authors.forename: Bartłomiej
authors.initials: B
authors.lastname: Szyja
authors.forename: Jerzy
authors.initials: J
authors.lastname: Szczygieł
mesh_terms: D000537:Aluminum Oxide / Q000737:chemistry*; D002384:Catalysis; D003198:Computer Simulation; D006536:Heptanes / Q000737:chemistry*; D008958:Models, Molecular; D009010:Monte Carlo Method; D010984:Platinum / Q000737:chemistry*
chemical_list: D006536:Heptanes; C028618:n-heptane; D010984:Platinum; D000537:Aluminum Oxide