Molecular Dynamics Studies of Cation Aggregation in two Amino Acid Ionic Liquids
کد مقاله : 1250-PHYSCHEM20
هانیه ندیمی *
دانشجوی دکترا/دانشگاه فردوسی-دانشکده علوم-گروه شیمی
چکیده مقاله:
Abstract : The structure of two aqueous dodecyl betaine chloride and dodecyl betaine N-acetyl glycinate solutions were studied using molecular dynamic (MD) simulations. The distance between the same atoms of cations from each other follows the following procedure: C17-C17 > C12-C12 > C6-C6 > C5-C5 > N1-N1, that confirm spontaneous self-assembly of cations into small micellar aggregates. Results were presented for the organization of solvent around the carboxylate of both cations with a hydrogen bonding between hydrogen of water and oxygen of cation. The number of more hydrogen bonds between water-cation, water-anion, anion-cation and anion-anion were observed in dodecyl betaine N-acetyl glycinate than dodecyl betaine chloride that were led to a decrease of gradient of cation, anion and water in MSDs and thereby less diffusion of the cation and anion.
کلیدواژه ها:
Aggregation; Amino Acid Ionic Liquid; Surfactant; Simulasion
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