Bartlomiej Szyja

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We present a method for studying mechanochemical bond breaking (i.e. induced by the external mechanical force) by means of Molecular Dynamics simulations. The method is based on application of artificial force acting in desired direction particular atoms, which is known as the Steered Molecular Dynamics method. We have applied SMD formalism to the DFT(More)
This is an analysis of the diffusion and adsorption of the model reagents involved in the reforming process (heptane, methylcyclohexane and toluene) in the support (gamma-Al2O3) and catalyst (Pt/gamma-Al2O3) made use of in this process. Since the properties of these catalytic systems are influenced by the interactions between the atoms of the catalyst(More)
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