A Molecular Study of the Henry’s Law Constant for Carbon Dioxide in Pure Solvents

Document Type : Research Article


Institute of Petroleum Engineering, School of Chemical Engineering, College of Engineering, University of Tehran, Tehran, I.R. IRAN


Acid gases removal such as carbon dioxide from gas streams is a major problem in industrial. The existence of this gas causes to different problems. The aim of this work is to find solvents that have more performance for CO2 absorption. Henry’s law constant of CO2 in some solvents have been calculated by using a model that is constructed from Quantities Structure-Property Relationship (QSPR) method. Firstly, solvent molecules are optimized based on Density Functional Theory (DFT) method at the level of B3LYP and 6-11 ++ G (d,p) basis set in Gaussian software and then molecular descriptors are calculated by Dragon. The capability of the model with two simple molecular descriptors including a number of hydroxyl functional group (n-ROH) and Balaban centric index (BAC) is examined by Leave-One-Out Cross Validation (LOO-CV) method.The coefficient of determination (R[2) value and Average Relative Deviation percent (ARD%) for this model are 0.95 and less than 7%, respectively. Results show high accuracy of the model and good agreement with experimental values in literature.


Main Subjects

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