Molecular Dynamics Studies of Cation Aggregation in two Amino Acid Ionic Liquids

The structure of two aqueous dodecyl betaine chloride and dodecyl betaine N-acetyl glycinate solutionswere studied using molecular dynamic (MD) simulations. The distance between the same atoms of cations from eachother follows the following procedure: C17-C17 > C12-C12 > C6-C6 > C5-C5 > N1-N1, that confirm spontaneousself-assembly of cations into small micellar aggregates. Results were presented for the organization of solvent aroundthe carboxylate of both cations with a hydrogen bonding between hydrogen of water and oxygen of cation. Thenumber of more hydrogen bonds between water-cation, water-anion, anion-cation and anion-anion were observed indodecyl betaine N-acetyl glycinate than dodecyl betaine chloride that were led to a decrease of gradient of cation, anionand water in MSDs and thereby less diffusion of the cation and anion.

Keywords:

Aggregation , Amino Acid Ionic Liquid , Surfactant , Simulasion