Department of Modeling and Design Engineering Systems
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Browsing Department of Modeling and Design Engineering Systems by Author "Abduesslam, Mahmoud"
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Item THEORETICAL INVESTIGATION OF CARBONYL SULFIDE CAPTURE BY ORGANIC SOLVENTS(2022-01-17) Abduesslam, Mahmoud; Özalp Yaman, Şeniz; Kayı, HakanChemical engineers focus on the presence of carbonyl sulfide (COS) in industrial gases, and also consider natural occurrences of COS in liquefied petroleum gas. To comply with the environmental regulations and meet the strict environmental requirements of gas delivery industries, all impurities in gas streams that are toxic and have corrosive properties should be cleaned. Reactive absorption is a technique that is typically used for removing acids through the use of amines and alcohol mixtures, since it is considered as one of the most reliable ways to remove acid gases. In this study, capture of COS was investigated using the density functional theory (DFT) calculations at the theory level of ωB97X-D3/6- 311++G(d,p) with the use of organic liquid mixtures. These mixtures consisted of amines, i.e., 1,8-diazabicyclo[5.4.0]undec-7-ene (DBU), 1,5-diazabicyclo[4.3.0]-non-5-ene (DBN), 2-tert-butyl-1,1,3,3-tetramethylguanidine (BTMG) and 1, 5, 7-triazabicyclo [4.4.0] dec-5- ene (TBD), as well as a number of linear alcohols, i.e., methanol, ethanol, 1-propanol, 1- butanol, 1-pentanol, and 1-hexanol. Throughout the study, a termolecular reaction mechanism of a modified single-step for 4 types of amines with 6 types of alcohol in the capture of COS was examined. In total eighteen different systems have been investigated, and the structural properties along with the thermodynamics and kinetics of the suggested COS capture reactions have been revealed in detail. The results showed that the suggested termolecular reaction mechanisms were thermodynamically feasible for the 18 different systems being tested, and the organic liquid combination of the BTMG and methanol resulted in an energy barrier that was the lowest and a rate of reaction that was the highest in the capture of COS.