comparing solvents for so2 absorption by molecular dynamics simulation

One of the 5 major air pollutants is so2 gas that is released to air, for example, with the exhausted gases from the claus processes# shell cansolv® so2 scrubbing system is an amine-based regenerable process that selectively absorbs so2 from a variety of gases, such as claus tail gas# since the solvent formulation of cansolv process is not available and it has been patented by shell company, in this paper, based on the related patent, the interactions between n,n',n'-(trimethyl)-n-(2-hydroxyethyl) (a) ethylenediamine and n,n-(dimethyl)-n’,n’-bis-(2-hydroxyethyl) ethylenediamine (b) solvents with so2 are studied using molecular dynamics simulation# molecular dynamics simulation shows interactions between solvents and so2 by use of nitrogen atoms is performed, as a result of which intraction in b solvent is stronger# in addition, z-density profile (𝜌z) confirms that so2 gas is completely dispersed in b solvent# the energy absorption value of so2 gas in a and b solvents are -2#164 kj#mol-1 and -2#447 kj#mol-1 respectively# therefore, stronger interactions, more dispersion and energy absorption performance of b solvent is more efficient in comparison with those of a solvent#