Organik çözücülerle karbonil sülfit yakalamanın teorik olarak incelenmesi
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Date
2021
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Kimya mühendisleri, endüstriyel gazlardaki karbonil sülfitin (COS) varlığına odaklanırlar ve ayrıca sıvılaştırılmış petrol gazında COS'nin doğal oluşumlarını dikkate alırlar. Çevresel düzenlemelere uymak ve gaz dağıtım endüstrilerinin katı çevresel gereksinimlerini karşılamak için gaz akışlarındaki zehirli ve aşındırıcı özelliklere sahip tüm safsızlıklar temizlenmelidir. Reaktif soğurma, asit gazlarını gidermenin en güvenilir yollarından biri olarak kabul edildiğinden, aminler ve alkol karışımları kullanılarak asitleri gidermek için tipik olarak kullanılan bir tekniktir. Bu çalışmada, organik sıvı karışımları kullanılarak ωB97X-D3/6-311++G(d,p) teori düzeyinde yoğunluk fonksiyonel teorisi (DFT) hesaplamaları kullanılarak COS'nin yakalanması araştırılmıştır. Bu karışımlar, aminlerden, 1,8-diazabisiklo[5.4.0]undek-7-en (DBU), 1,5-diazabisiklo[4.3.0]non-5-en (DBN) ve 2-tert-bütil-1,1,3,3-tetrametilguanidin (BTMG) and 1, 5, 7-triazabicyclo [4.4.0] dec-5-ene (TBD)'den oluşmakta ve ayrıca bir dizi lineer alkol, yani metanol, etanol, 1-propanol, 1-butanol, 1-pentanol ve 1-hekzanol içermektedir. Çalışma boyunca, COS'un yakalanmasında 4 tip amin ile 6 tip alkol için modifiye edilmiş tek basamaklı bir termoleküler tepkime mekanizması incelenmiştir. Toplamda on sekiz farklı sistem araştırılmış ve önerilen COS yakalama tepkimelerinin termodinamiği ve kinetiği ile birlikte yapısal özellikleri ayrıntılı olarak ortaya konulmuştur. Sonuçlar, önerilen termoleküler tepkime mekanizmalarının test edilen 18 farklı sistem için termodinamik olarak uygulanabilir olduğunu ve BTMG ile metanolden oluşan organik sıvı kombinasyonunun, COS yakalamada en düşük enerji bariyeri ve en yüksek tepkime hızı ile sonuçlandığını gösterdi.
Chemical 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.
Chemical 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.
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Kimya Mühendisliği, Chemical Engineering
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