چكيده به لاتين
In this dissertation, the effects of different structures of involved compounds (such as cation, anion, S-containing compound, and hydrocarbon) in the ternary systems on the distribution coefficient of the sulfur-containing compound between ionic liquid and hydrocarbon rich phases have been studied using Quantitative Structure-Property Relationship (QSPR). By a comprehensive literature survey, the experimental data of the distribution of sulfur-containing compound for 93 different ternary systems containing ionic liquid, sulfur-containing compound, and hydrocarbon solvent with 772 data points have been collected for modeling. In the main data bank, the variation of structures of hydrocarbon, anion, cation, sulfur-containing compound is 10, 10, 14, 9, respectively. In the next step, different data sets have been created to construct different models to take into account the structural effect of hydrocarbon, cation, anion and sulfur-containing compound individually. Afterwards, different QSPR models have been developed and validated to investigate the effect of hydrocarbon structure, anion structure, cation structure on the sulfur-containing compound distribution between the hydrocarbon and ionic liquid rich phases, separately. It was found that “Pol” as hydrcasrbon descriptor, “E1v” as anion descriptor, “G3u” as cation descriptor, and “Mor30m” as sulfur-containing compounds descriptor can distinguish the effect of each molecular structure, separately. Then, a general QSPR model has been developed to evaluate the simultaneous effect of hydrocarbon structure, cation structure, and anion structure on the thiophene distribution between the hydrocarbon and ionic liquid rich phases. The selected molecular descriptor in this model was simple descriptor of the number of carbon atom (nC) for the cation structure, the number of nitrogen atom (nN) for the anion structure, and “Pol” for the hydrocarbon structure. The outcome of internal validation, external validation, and statistical evaluation of the final QSPR model (R2=0.900) confirmed the acceptable prediction capability. In order to carry out the experimental validation of the developed model, the data of liquid- liquid equilibria for four different ternary systems ((1) [C2MIM][EtSO4]-(2) Thiophene-(3) Cyclohexane, methyl cyclohexane, n-Nonane, n-Decane ) was measured experimentally. The comparison of the measured experimental data and the predicted data using the developed QSPR model confirmed the validity of the QSPR developed model, again. The final QSPR model can be applied in prediction of thiophene distribution for a large number of ternary systems with the structures involved in the main data set in which no experimental data is available.
