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Further Study On The Micellization Of A Symmetric Amphiphile Using The Monte Carlo Technique

H. Gharibi, R. Behjatmanesh-Ardakani, S. M. Hashemianzadeh, B. Sohrabi, S. Javadian
Published 2006 · Chemistry

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We use a modified version of Larson's model to investigate the behaviors of amphiphile molecules in different states of interaction parameters. The regular excluded volume and periodic boundary conditions are used to mimic a box of simulation as a bulk of solution. Several thermodynamic parameters are studied by lattice Monte Carlo simulation, including polydispersity, premicellar phenomena, critical micelle concentration, aggregation number, and cluster shape. For higher interaction parameters aggregation starts at lower concentration, i.e. critical micelle concentration is reduced. Behaviors are linear. With linearizing matrix of gyration, it is shown that at higher interactions micelles tends to reduce their contacts with water, so they take the shape of a sphere. In all of the cases, cluster size distribution has only one peak. Polydispersity behavior indicates that it is possible to determine critical micelle concentration from the polydispersity curve. Configurational bias and reptation moves are used with equal probability to relax the amphiphilic systems. To investigate meta-stability in the thermodynamic parameters two different initial conditions are used.
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