Micelle formation Monte Carlo simulation

We have studied the phase and micellization behavior of a series of model surfactant systems using Monte Carlo simulations on cubic lattices of coordination number z = 26. The phase behavior and thermodynamic properties were studied through the use of histogram reweighting methods, and the nanostructure formation was studied through examination ofthe behavior ofthe osmotic pressure as a function of composition and through analysis of configurations. 

Lisal M., HaU, C. K., Gubbins, K. E., and Panagiotopoulos, A. Z. 2003. Formation of Spherical Micelles in a supercritical solvent Lattice Monte Carlo simulation and multicomponent solution model. Mol. Simul. 29 139. 

It should be noted that we are comparing the results of classical, constant energy simulations with quantum results. In many kinds of simulations, zero point energy is far less of a concern. For example, classical Monte Carlo calculations are used, among other apphcations, to calculate equilibrium structures of polymer micelles and other formations in this case, the iterations do not correspond to a progression of time, steps. 

We have investigated theoretically film-thickness stability and structure formation inside a liquid film by Monte Carlo numerical simulations and analytical methods, using the Omstein-Zemicke (0-Z) statistical mechanics theory (21-24). The formation of longrange, ordered microstructures (giving rise to an oscillating force) within the liquid film leads to a new mechanism of stabilization of emulsions (3,4,25). In addition to the effective volume of micelles or other colloidal particles and polydispersity in micelle size, the film size is also found to be flic main parameter governing emulsion stability (15). 

Abstract Results of stochastic simulations of micellization kinetics are presented. The algorithm used was derived from the general Monte Carlo method introduced by D.T. Gillespie (1976, J. Phys. Chem. 22 403-434) and applied to micelle formation according to a mechanism that allows association and dissociation among n-mers of whatever aggregation number. With a careful choice of thermodynamic and... 

The molecular thermodynamic theory for micelle formation has heen worked out with increasing sophistication following the pioneering work of Israelachvili, Mitchell, and Ninham.26 The most comprehensive reports on micelle formation are those of Nagarajan and Ruckenstein and of Shiloah and Blankschtein. Many other theoretical approaches have been used in recent years to account for the formation of micelles and their properties thermod3mamics of small systems, the self-consistent field lattice model, the scaled particle theory, and Monte-Carlo and molecular dynamics MD simulations. MC and DC simulations are presently much in favor due to the increased availability of fast computers. A prediction common to all these theories is that micelles represent a thermodynamically stable state and that micellar solutions are single-phase systems. Several recent results of MD and (MC) simulations are in agreement with experimental results. ... 

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