A new QSPR model for prediction the adsorption enthalpies of alkanes on zeolites
کد مقاله : 1116-INZC6
نویسندگان:
ابوذر خواجه *
گروه مهندسی شیمی، دانشگاه صنعتی بیرجند، بیرجند، ایران
چکیده مقاله:
In this study, quantitative structure-property relationships (QSPR) were developed to prediction the adsorption enthalpies of linear and branched alkanes on various zeolites (Na-Y, Beta, Mordenite, ZSM-22). Based on data collected from [1], by using the MPSO-MLR method [2, 3] with leave-one-out (LOO) cross-validation, the best combination of descriptors selected and linear QSPR models were developed. The following equations were derived for prediction the adsorption enthalpies of alkanes on zeolites:

Na-Y: ∆H (kJ mol-1) = 6.1014 × BID - 1.2067 × Yindex + 8.2679
N=17; R2= 0. 0.9986; R2adj = 0.9984; Q2LOO= 0.9979.

Beta: ∆H (kJ mol-1) = -0.0294 × SRW08+ 7.0129 × RHyDp + 19.5741
N=16; R2= 0.9983; R2adj = 0.9980; Q2LOO= 0.9978.

Mordenite: ∆H (kJ mol-1) = 7.5199 × MLOGP2- 4.0061 × TIE - 4.6802
N=16; R2= 0.9919; R2adj = 0.9907; Q2LOO= 0.9881.

ZSM-22: ∆H (kJ mol-1) = -55.4448 × Har + 59.1907 × Sv - 167.4586
N=16; R2= 0.9763; R2adj = 0.9727; Q2LOO= 0.9615.

The analyses of descriptors applied in the above models, indicated molecular branching and molecular volume of alkanes have positive effect on the adsorption enthalpies. For the Mordenite zeolite, the adsorption enthalpy of molecule increases with increasing its octanol-water partition coefficient.
کلیدواژه ها:
QSPR; adsorption enthalpy; alkane; zeolite
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