화학공학소재연구정보센터
Fluid Phase Equilibria, Vol.116, No.1-2, 304-311, 1996
Effects of the Solute Shape on the Potential Surface of Carbon Dioxide-Aromatic Molecule System
Model calculations of the potential surface were carried out for the naphthalene-carbon dioxide (CO2) system. The resultant potential surface was compared with the cases of benzene-CO2 system in detail using several representative configurations, At the short intermolecular distance, the interaction of naphthalene-CO2 system showed strong dependence on the relative configurations. It suggested that the large aromatic molecule tends to attract strongly the neighboring solvent molecules. The resultant potential surface was confirmed to reflect effect of the shape of a plate-like molecule on the solvent structures.