Utilization of Molecular Simulation Software Gaussian 03 to Design Absorbent for C02 Capture

摘要

A preliminary study on the interaction between molecules of absorbent for CO2 absorption was undertaken using Gaussian 03 molecular simulation software. The results indicate that the molecular interaction energy has strong correlations with Henry's constant. The lower interaction energy between molecules, solvent molecules form an "associated complex" more stability, and therefore the worse the effect of CO2 absorption.