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Bulk Nanostructure of Mixtures of Choline Arginate, Choline Lysinate, and Water.

Lucas N WongManuel BrunnerSilvia ImbertiGregory G WarrRob Atkin
Published in: The journal of physical chemistry. B (2024)
Neutron diffraction with empirical potential structure refinement was used to investigate the bulk liquid nanostructure of mixtures of choline arginate (Ch[Arg]), choline lysinate (Ch[Lys]), and water at mole ratios of 1Ch[Arg]:1Ch[Lys]:6H 2 O (balanced), 1Ch[Arg]:1Ch[Lys]:20H 2 O (balanced dilute), 3Ch[Arg]:1Ch[Lys]:12H 2 O (Arg - rich), and 1Ch[Arg]:3Ch[Lys]:12H 2 O (Lys - rich). The Arg - and Lys - anions tend not to associate due to electrostatic repulsion between charge groups and weak anion-anion attractions. This means that the local ion structures around the anions in these mixtures resemble the parent single-component systems. The bulk liquid nanostructure varies with the Arg - :Lys - ratio. In the Lys - -rich mixture (1Ch[Arg]:3Ch[Lys]:12H 2 O), Lys - side chains cluster into a continuous apolar domain separated from a charged domain of polar groups. In the balanced mixture (1Ch[Arg]:1Ch[Lys]:6H 2 O), Lys - side chains form discrete apolar aggregates within a continuous polar domain of Arg - , Ch + , and water, and in the Arg - -rich mixture (3Ch[Arg]:1Ch[Lys]:12H 2 O), the distribution of Lys - and Arg - is nearly homogeneous. Finally, in the balance dilute system (1Ch[Arg]:1Ch[Lys]:20H 2 O), a percolating water domain forms.
Keyphrases
  • room temperature
  • ionic liquid
  • molecular dynamics simulations