Simulação computacional dos coeficientes de autodifusão e de viscosidade do tetracloroaluminato de 1-ETIL-3-Metilimidazólio

• Autor(a) principal: Carneiro, Caroline Ribeiro
• Data de Publicação: 2015
• Tipo de documento: Trabalho de conclusão de curso
• Idioma: por
• Título da fonte: Repositório Institucional da UFRN
• Texto Completo: https://repositorio.ufrn.br/handle/123456789/38281
• topic: Líquidos iônicos.; Ionic liquids.; Dinâmica molecular.; Molecular dynamics.; Transferência de carga.; Diffusion coefficient.; Coeficiente de difusão.; Viscosity.; Viscosidade.; Charge transference.

Using computer simulation by molecular dynamics, the ionic liquid 1-ethyl-3-methylimidazolium tetrachloroaluminate transport properties (viscosity and diffusion coefficient) were studied. The charge adjustment effects on these properties of the system were evaluated by three models: without charge transference; with charge transference but without rearrangement; and also with both charge transference and rearrangement. Computer simulations were performed within the isothermal-isobaric ensemble (NpT), using AMBER force field and GROMACS program package. Among the methods, designs and configurations studied, the model only with charge transference proved to be most adequate in relation to diffusion behavior in long times, while the model with both charge transfer and rearrangement showed the best results regarding the self-diffusion coefficient. Finally, the shear viscosity obtained values indicate that the model with neither charge transfer or rearrangement was most closely related to the value presented in the literature. The performed verifications also indicate a strong relationship between the studied macroscopic properties and the ionic liquids cation and anion electrostatic interactions.