Molecular simulation of LiCl aqueous solutions |
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Authors: | LÉO DEGRÈVE FERNANDA M MAZZÉ |
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Institution: | Grupo de Simula??o Molecular, Depto. De Química, Faculdade de Filosofia, Ciências e Letras de Ribeir?o Preto , Universidade de S?o Paulo , 14040-901, Ribeir?o Preto, SP, Brazil |
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Abstract: | Non-primitive LiCl aqueous electrolyte solutions were studied at 1.0, 5.0 and 10.0 M concentrations by molecular dynamics simulations. It was observed that the ion hydration structure is progressively lost with increasing concentration. The ions are aggregated in small clusters at C = 1.0 M. However, at this concentration, two large clusters were detected that are an initial step in an aggregation process. At C = 5.0 M, the highly unstable ion clustering seems to correspond to an intermediary state between low concentration states with poor aggregation and states where the ions are highly aggregated, as observed at C = 10.0 M where almost all the ions are clustered in one cluster. This cluster does not present a crystal-like structure. The high solubility of LiCl in aqueous solutions can consequently be explained as a result of the large radii difference between the anion and the cation that results in the instability of the ionic aggregates, which makes the formation of crystal seeds difficult. |
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