Evaluación in silico de la capacidad de captura de CO2 en liquidos ionicos derivados de aminoacidos.

Abstract

The progressive increase in greenhouse gas (GHG) emissions, especially carbon dioxide CO2 and its retention in the atmosphere, has made them the main cause of the increase in the earth's surface temperatures, an effect known as climate change1 . Ionic liquids, defined as salts with a melting temperature below 100 °C, have been studied as promising candidates for CO2 capture and conversion, thanks to their particular properties acquired from their ion composition. In this investigation, a series of 5 choline/amino acid-based ionic liquids were evaluated as CO2 capture agents employing the DFT method at the B3LYP/6-311++G(d,p) computational level in Gaussian Software and its graphical interface GaussView. Interaction energies, HOMO and LUMO frontier molecular orbitals and structural parameters were analyzed in the dipole-dipole interactions of ionic liquids and the induced dipole-dipole interactions of the [LI+CO2] complex. The research was carried out in the energy, chemical transformation and environment group (IBEAR), which in one of its lines of research has been evaluating the capacity to capture GHGs in ionic liquids2 .