The coupled reaction-extraction-crystallization process for CO2 mineralization is a essential technology for CCUS. The thermal regeneration of organic amine hydrochlorides is a crucial technique to facilitate the industrialization of this process. In this study, DFT was used to calculate the geometry, charge distribution, infrared spectrum and solvation free energy of TOAHCl in different solvents. MD was used to examine the thermal dissociation of TOAHCl in non-polar solvents and calculate the RDF, MSD and diffusion coefficient during the dissociation. Through DFT and MD, effect of solvent on the thermal dissociation of TOAHCl was investigated. DFT calculations is consistent with experimental results. MD results show solvents can disperse reactants and products, enhance mass transfer.
Keywords DFT, MD, thermal dissociation, tri-n-octylamine hydrochloride