Main content

Ideal--Gas Thermochemical Property Calculations for Alkanolamine and Other Species Important in Carbon Capture

Show full item record

Title: Ideal--Gas Thermochemical Property Calculations for Alkanolamine and Other Species Important in Carbon Capture
Author: Hatefi, Nayyereh
Department: Department of Mathematics and Statistics
Program: Biophysics
Advisor: Smith, William R.
Abstract: It is believed that anthropogenic CO2 emission from point sources is a primary reason for the global temperature increase. Among available CO2 capture technologies, amine-based reactive absorption is regarded as the most mature and commercially available. However, to reduce the disadvantages of the currently used solvent, it is necessary to replace it with a solvent that has both high capture capacity (CO2 solubility) and low energy demand. Our project goal is to screen a large set of potential aqueous alkanolamine solvents for improved solubility properties using molecular level modeling of the process. Modeling of CO2 reactive absorption in candidate aqueous alkanolamine solvents requires ideal--gas free energies for the species involved. This thesis describes methodology for the calculation of the ideal--gas free energies of candidate alkanolamines. We generate the data using quantum mechanical software and present it in a convenient format. Our calculations are accompanied by an approximate Uncertainty Analysis.
URI: http://hdl.handle.net/10214/16008
Date: 2019
Terms of Use: All items in the Atrium are protected by copyright with all rights reserved unless otherwise indicated.


Files in this item

Files Size Format View Description
Hatefi_Nayyereh_201905_Msc.pdf 4.919Mb PDF View/Open Main article

This item appears in the following Collection(s)

Show full item record