CALERO , S.

The thermodynamic analysis and structural properties of three angular models was presented. Monte Carlo simulations were performed to the fluids made of nonpolar angular αβγ molecules in the NVT ensemble. The first model presented is an angular model of propane. The second model consists of nonsymmetrical molecules and third molecule is a...

The purification of the α-olefins though challenging, is mandatory step for their use in the chemical industry. Since adsorptive separation using zeolites is one of the most promising alternatives for olefin/paraffin separation in terms of energy efficiency, we use a combination of experiments and molecular simulations to study the effect that...