Reverse Micelle Surfactant System Comprising the 1-decanoyl-rac-glycerol and the Lauryldimethylamine-N-oxide: Structure and Dynamics of Confined Water
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A mixture of two surfactants 1-decanoyl-rac-glycerol (MAG) and lauryldimethylamine-N-oxide (LDA) in pentane solvent was investigated by molecular dynamics simulation. The simulation was carried out in the presence and absence of flavodoxin protein. In each of the simulations, hexanol was used as a co-solvent. Water molecules were added to the mixtures to adapt to experimental conditions. The ratio of surfactants, solvent and water were selected according to experimental data. The moments of inertia and the radius of gyration of micelles were calculated and the results indicated that the protein caused the micelles dimensions to be smaller. Also, the protein has reduced the number of hydrogen bonds between the water molecules confined in the reverse micelles core, while the strength of these bonds increases. Calculating the diffusion coefficient also indicates that the flavodoxin reduces the mobility of water molecules. In the presence of 5 hexanol molecules, micelle retains its structure in the presence of flavodoxin and is oblate ellipsoid. Increasing the number of hexanol to 10, has caused the geometric shape of the reverse micelle to change in the presence and absence of flavodoxin.
Keywords:reverse micelle confined water flavodoxin diffusion coefficient
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