Mechanisms of phase separation in temperature-responsive acidic aqueous biphasic systems

Nicolas Schaeffer, German Pérez-Sánchez, Helena Passos, José R. B. Gomes, Nicolas Papaiconomou, João A. P. Coutinho
  • Physical Chemistry Chemical Physics, January 2019, Royal Society of Chemistry
  • DOI: 10.1039/c8cp07750a

Elucidation of the temperature responsive solubility of ionic liquids in acidic aqueous solutions

What is it about?

Thermo-responsive systems are ideal for application in flexible and integrated extraction–separation platforms. In this work, the effects of [P44414]Cl self-aggregation, HCl concentration and temperature in driving phase separation in AcABS are investigated through a mixed experimental and computational approach.

Why is it important?

This work reports the development and validation of a novel and transferrable coarse grained MARTINI model for the [P44414]Cl ionic liquid suitable to perform large and long classical molecular dynamics simulations. The simulations of the acidic aqueous biphasic system (AcABS) and its aqueous biphasic system (ABS) counterpart using NaCl were performed in this work to provide a molecular understanding of the experimentally observed differences between AcABS and ABS formation. The experimental results of AcABS based on HCl/[P44414]Cl/H2O were obtained across a range of temperatures, acid and IL concentrations.


José Gomes

The phase transition temperature can be tuned for a specific application by judicious selection of the acid and IL concentration, thereby allowing for the ‘one-pot’ separation of value-added compounds. The lower critical solution temperature mechanism of the acidic aqueous biphasic system was found to differ from that of the conventional aqueous biphasic system based on inorganic salts because of the greater interaction of the hydronium cation with the micelle surface.

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The following have contributed to this page: José Gomes

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