Adsorption equilibria of hydrocarbons in the structure of the reforming catalyst: Molecular modeling

Atomistic investigation on the diffusion mechanism of Pt nanoclusters on well-aligned multi-walled carbon nanotubes

“…It has been successfully applied in the molecular systems including Pt [29] and carbon atoms [30], which have the similar interactions with our system. This force field is very suitable for analyzing the metal complex system with organic or inorganic molecules and can predict their geometries and conformational energy differences.…”

Diffusion mechanism of platinum nanoclusters on well-aligned carbon nanotubes

“…UFF has been widely used 39 and tested in the similar systems containing all the atoms of which the models used in the present work. 40,41 Next, a 30 ps dynamics simulation, with a time step of 0.5 fs and an NVT (constant temperature and volume) ensemble, is rst performed for the Pt/WACNT molecular system to enable the initial temperature to quickly converge to the object value (300 K) using the Berendsen thermostat method. 42 Subsequently, a quench dynamics simulation, with a 100 ps simulation time and time step of 0.5 fs, is used to nd the equilibrium structure with the lowest energy.…”