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1 Prace Naukowe Instytutu Chemii i Technologii Nafty i Węgla Politechniki Wrocławskiej. Konferencje

1 2002

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Simulations of sorption and diffusion of benzene in g-Al2O3.

Szyja B., Szczygieł J., Radomyski B.

Prace Naukowe Instytutu Chemii i Technologii Nafty i Węgla Politechniki Wrocławskiej. Konferencje

2002

Vol. 10, nr 57

109-114

Rapidly growing computational power of computers and corresponding development of scientific software allows more accurate simulations of catalytic systems. Results of computer experiments are very helpful in understanding the catalytic process. Present work is dedicated to analysis of catalytic behavior of Pt-Sn/g-Al2O3 system. Different computational methods such as Molecular Dynamics and Grand Canonical Monte Carlo were used in calculations. Techniques chosen for sorption simulations allowed evaluating such properties as energy of adsorption, location of adsorption centers or adsorption isotherms. In case of diffusive properties diffusion coefficients and their dependency on temperature were evaluated.