TY - JOUR
T1 - Monte Carlo simulations of adsorption applied to process separation
T2 - Proceedings of the 1998 Europhysics Conference on Computational Physics (CCP 1998)
AU - Figueroa, Susana G.
AU - Blas, Felipe J.
AU - Gubbins, Keith E.
AU - Vega, Lourdes F.
PY - 1999
Y1 - 1999
N2 - Olefin/paraffin separation plays a central role in the chemical and petrochemical industries. However, due to the similar thermodynamic properties they present (in particular, their relative volatility), traditional methods of separation, such as distillation, result very expensive. Adsorption has proved to be an adequate alternative process for this case. In this work we propose a molecular model able to quantitatively predict the adsorption properties of ethane/ethylene and propane/propylene on activated alumina. The molecular parameters of the fluid are taken from Jorgensen, Optimized Parameters for Liquid Simulations (OPLS). The alumina is modeled as structured cylindrical pores of Lennard-Jones sites. We use different pore diameters, corresponding to the most probable sizes of the real material, found by Density Functional Theory. A series of Grand Canonical Monte Carlo simulations are performed with this model, at different pressures, temperatures and bulk compositions. Through these simulations we obtained adsorption isotherms as well as selectivity curves. It is observed that the selectivity is greatly enhanced at some particular conditions. Results obtained from GCMC simulations are compared to experimental results and the agreement found is excellent in all cases. The simulations are also able to predict the adsorption and selectivity at conditions different that those studied experimentally.
AB - Olefin/paraffin separation plays a central role in the chemical and petrochemical industries. However, due to the similar thermodynamic properties they present (in particular, their relative volatility), traditional methods of separation, such as distillation, result very expensive. Adsorption has proved to be an adequate alternative process for this case. In this work we propose a molecular model able to quantitatively predict the adsorption properties of ethane/ethylene and propane/propylene on activated alumina. The molecular parameters of the fluid are taken from Jorgensen, Optimized Parameters for Liquid Simulations (OPLS). The alumina is modeled as structured cylindrical pores of Lennard-Jones sites. We use different pore diameters, corresponding to the most probable sizes of the real material, found by Density Functional Theory. A series of Grand Canonical Monte Carlo simulations are performed with this model, at different pressures, temperatures and bulk compositions. Through these simulations we obtained adsorption isotherms as well as selectivity curves. It is observed that the selectivity is greatly enhanced at some particular conditions. Results obtained from GCMC simulations are compared to experimental results and the agreement found is excellent in all cases. The simulations are also able to predict the adsorption and selectivity at conditions different that those studied experimentally.
UR - http://www.scopus.com/inward/record.url?scp=0033185329&partnerID=8YFLogxK
U2 - 10.1016/s0010-4655(06)70043-1
DO - 10.1016/s0010-4655(06)70043-1
M3 - Conference article
AN - SCOPUS:0033185329
SN - 0010-4655
VL - 121
SP - 638
JO - Computer Physics Communications
JF - Computer Physics Communications
Y2 - 2 September 1998 through 5 September 1998
ER -