Abstract
The quantum-chemical simulation of the interactions underlying the absorption extraction process of hydrogen sulfide from gas streams with diethanolamine (DEA) has been performed. It has been shown that molecular complexes are formed without any barrier in the gas phase, whereas both molecular and ionic complexes are formed in the aqueous phase. It has been found that the use of the IPCM continuum solvation model fails to adequately reproduce the value of the heat of the reaction. A promising method for describing the absorption process of hydrogen sulfide extraction with alkanolamines using the supramolecular approach based on a discrete solvation model has been proposed. The approach takes account of intermolecular interactions in the DEA–H2S–H2O system and makes it possible to determine structural and energy parameters of the resulting associates and the mechanism of the process.
Sign-in/Register to access full text options 
Talk to us
Join us for a 30 min session where you can share your feedback and ask us any queries you have
Schedule a callDisclaimer: All third-party content on this website/platform is and will remain the property of their respective owners and is provided on "as is" basis without any warranties, express or implied. Use of third-party content does not indicate any affiliation, sponsorship with or endorsement by them. Any references to third-party content is to identify the corresponding services and shall be considered fair use under The CopyrightLaw.
