Title : ( Molecular Dynamics Studies of Cation Aggregation in two Amino Acid Ionic Liquids )
Authors: Hanieh Nadimi , Fatemeh Moosavi , Mohammad Reza Housaindokht ,
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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.
Keywords
Aggregation; Amino Acid Ionic Liquid; Surfactant; Simulation
@inproceedings{paperid:1064037,
author = {Nadimi, Hanieh and Moosavi, Fatemeh and Housaindokht, Mohammad Reza},
title = {Molecular Dynamics Studies of Cation Aggregation in two Amino Acid Ionic Liquids},
booktitle = {بیستمین کنفرانس شیمی فیزیک ایران},
year = {2017},
location = {اراک, IRAN},
keywords = {Aggregation; Amino Acid Ionic Liquid; Surfactant; Simulation},
}
%0 Conference Proceedings
%T Molecular Dynamics Studies of Cation Aggregation in two Amino Acid Ionic Liquids
%A Nadimi, Hanieh
%A Moosavi, Fatemeh
%A Housaindokht, Mohammad Reza
%J بیستمین کنفرانس شیمی فیزیک ایران
%D 2017
