TY - JOUR
T1 - Selective adsorption of volatile organic compounds in micropore aluminum methylphosphonate-α
T2 - a combined molecular simulation-experimental approach
AU - Herdes, Carmelo
AU - Valente, Anabela
AU - Lin, Zhi
AU - Rocha, João
AU - Coutinho, João A. P.
AU - Medina, Francisco
AU - Vega, Lourdes F.
PY - 2007/6/19
Y1 - 2007/6/19
N2 - Results concerning the adsorption capacity of aluminum methylphosphonate polymorph alpha (AlMePO-α.) for pure ethyl chloride and vinyl chloride by measured individual adsorption isotherms of these pure compounds are presented and discussed here. The experimental data supports the idea of using these materials as selective adsorbents for separating these compounds in mixtures. To explore this possibility further, we have performed grand canonical Monte Carlo simulations using a recently proposed molecular simulation framework for gas adsorption on AlMePO, and the results are presented here. The molecular model of the material was used in a purely transferable manner from a previous work (Herdes, C.; Lin, Z.; Valente, A.; Coutinho, J. A. P.; Vega, L. F. Langmuir 2006, 22, 3097). Regarding the molecular model of the fluids, an existing model for ethyl chloride was improved to capture the experimental dipole value better; an equivalent force field for the vinyl chloride molecule was also developed for simulation purposes. Simulations of the pure compounds were found to be in excellent agreement with the measured experimental data at the three studied temperatures. Simulations were also carried out in a purely predictive manner as a tool to find the optimal conditions for the selective adsorption of these compounds prior experimental measurements are carried out. The influence of the temperature and the bulk composition on the adsorption selectivity was also investigated. Results support the use of AlMePO-α as an appropriate adsorbent for the purification process of vinyl chloride, upholding the selective adsorption of ethyl chloride.
AB - Results concerning the adsorption capacity of aluminum methylphosphonate polymorph alpha (AlMePO-α.) for pure ethyl chloride and vinyl chloride by measured individual adsorption isotherms of these pure compounds are presented and discussed here. The experimental data supports the idea of using these materials as selective adsorbents for separating these compounds in mixtures. To explore this possibility further, we have performed grand canonical Monte Carlo simulations using a recently proposed molecular simulation framework for gas adsorption on AlMePO, and the results are presented here. The molecular model of the material was used in a purely transferable manner from a previous work (Herdes, C.; Lin, Z.; Valente, A.; Coutinho, J. A. P.; Vega, L. F. Langmuir 2006, 22, 3097). Regarding the molecular model of the fluids, an existing model for ethyl chloride was improved to capture the experimental dipole value better; an equivalent force field for the vinyl chloride molecule was also developed for simulation purposes. Simulations of the pure compounds were found to be in excellent agreement with the measured experimental data at the three studied temperatures. Simulations were also carried out in a purely predictive manner as a tool to find the optimal conditions for the selective adsorption of these compounds prior experimental measurements are carried out. The influence of the temperature and the bulk composition on the adsorption selectivity was also investigated. Results support the use of AlMePO-α as an appropriate adsorbent for the purification process of vinyl chloride, upholding the selective adsorption of ethyl chloride.
UR - http://www.scopus.com/inward/record.url?scp=34547342802&partnerID=8YFLogxK
UR - http://dx.doi.org/10.1021/la063518a
U2 - 10.1021/la063518a
DO - 10.1021/la063518a
M3 - Article
C2 - 17530785
AN - SCOPUS:34547342802
SN - 0743-7463
VL - 23
SP - 7299
EP - 7305
JO - Langmuir
JF - Langmuir
IS - 13
ER -