Multiscale Modeling of Self-assembly in Surfactant Systems
Author | : Gunjan Mohan |
Publisher | : |
Total Pages | : |
Release | : 2008 |
ISBN-10 | : OCLC:664555309 |
ISBN-13 | : |
Rating | : 4/5 (09 Downloads) |
Book excerpt: We demonstrate that neglecting their contribution leads to qualitative discrepancies in predicted surfactant addition rates and propose a stochastic model for the monomer addition which takes the additional degrees of freedom into account. The model parameters are extracted from molecular dynamics simulations and the surfactant addition rates are determined from Brownian dynamics simulations of this model. The obtained addition and removal rates are then incorporated into the kinetic model of micelle formation and disintegration. It is expected that insights gained in the course of development of the multi-scale model for this relatively simple self-assembly process will aid in the development of models for dynamics of more complex processes in amphiphilic systems such as collision of reverse micelles involved in formation of nanoparticles, rheology of worm-like micellar solutions, and fusion of lipid bilayers.