Molecular Design of Solvents for CO2 Capture using a Group Contribution EOS

PEREDA, SELVA; SCILIPOTI, JOSÉ ANTONIO; BRIGNOLE, ESTEBAN ALBERTO; SÁNCHEZ, FRANCISCO ADRIÁN

FLUID PHASE EQUILIBRIA

ELSEVIER SCIENCE BV

Lugar: Amsterdam; Año: 2019 vol. 490 p. 114 - 122

0378-3812

After a brief revision of the literature, this work develops a computer-aided molecular design procedure (GCMOLD), based on the group contribution equation of state GC-EOS. The selection of solvents, for CO2 capture in pre-combustion processes by GCMOLD, allows a systematic study of the effect of molecular functionality on solvent properties. For this problem, after the selection of a number of paraffinic and CO2-phylic groups for the synthesis of molecular structures, the GCMOLD program gener-ates a list of solvents ranked by their solvent power. On this basis, the effect of paraffin-ic and polar structures on solvent power and solvent loss gives a rationale for optimum solvent selection. Finally, an innovative scheme of an absorption cycle with low energy consumption is proposed.