IONIC LIQUIDS APPLIED TO CARBON CAPTURE: MODELING AND SIMULATION

• Autor(a) principal: Martins, Rafaela Nascimento
• Data de Publicação: 2022
• Outros Autores: Ferrari, Vanesa Claudia Gisela Mitchell, Martins, Luís Filipe Guerreiro
• Tipo de documento: Artigo
• Idioma: por
• Título da fonte: Revista UniVap (online)
• Texto Completo: https://revista.univap.br/index.php/revistaunivap/article/view/2654
• topic: Líquidos iônicos; Dinâmica molecular; DFT; Cloreto de 1-alquil-3-metilimidazólio; Ionic Liquids; Molecular Dynamics; DFT; Cloreto de 1-alquil-3-metilimidazólio

Ionic liquids have been highlighted for several applications that contribute to promote green chemistry and sustainability concepts in processes of gas capture, especially greenhouse gases such as CO2. This work aims to characterize ionic liquids, such as 1-alkyl-3-methylimidazolium chloride, via computational simulation. Molecular dynamics methods were used to obtain relevant thermophysical properties in the temperature range from 298.15K to 363.15K, which was compared to experimental data obtained from the literature in order to validate the molecular models and the force field. The quantum-mechanical calculations based on density functional theory (DFT) provided relevant information about the most stable molecular geometries of these compounds in their isolated and dimer forms. The results obtained from different computational methodologies elucidated the preferred position of chloride ions surrounding the imidazolium ring, as well as the stabilization of ionic pairs that form a three-dimensional structure. This work will guide future works in which it is intended to study gel formation, such as of ionic liquids and solvent mixtures, particularly water and short alcohols.