Monte Carlo simulations of adsorption applied to process separation: A comparison with experimental results

Susana G. Figueroa, Felipe J. Blas, Keith E. Gubbins, Lourdes F. Vega

Research output: Contribution to journalConference articlepeer-review


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.

Original languageBritish English
Pages (from-to)638
Number of pages1
JournalComputer Physics Communications
StatePublished - 1999
EventProceedings of the 1998 Europhysics Conference on Computational Physics (CCP 1998) - Granada, Spain
Duration: 2 Sep 19985 Sep 1998


Dive into the research topics of 'Monte Carlo simulations of adsorption applied to process separation: A comparison with experimental results'. Together they form a unique fingerprint.

Cite this