Off-lattice Monte Carlo simulations of irreversible and reversible aggregation processes

Article Article scientifique Article Off-lattice Monte Carlo simulations of irreversible and reversible aggregation processes eng 2005-09-19 2005 author Diez Orrite Silvia 564664 author Stoll Serge 0000-0003-3158-4208 29148 Forel Communs (FOREL) author Schurtenberger P. 364-371 10.1039/B510449A 32646103 1744-683X Monte Carlo simulations are used to get an insight into the formation of fractal aggregates from diluted to concentrated colloidal particle dispersions. Using irreversible conditions, we investigate the aggregation size distribution, architecture of the resulting fractal aggregates, possible transitions from simple aggregation to percolation and from percolation to the homogeneous aggregation regime, and discuss the fractal dimension determination from the radial distribution function. In particular the effects of the particle concentration on the aggregate fractal dimensions are considered. Reversibility is also introduced in the model so as to consider more realistic systems. The effects of aggregate fragmentation and internal reorganization are then investigated by adjusting the interparticle interaction potential. Important results dealing with the concomitant effect of aggregate break-up and internal reorganization on the aggregate local structure and stability with regards to phase separation are discussed. Dewey 540 40 Département de chimie minérale, analytique et appliquée 145 false Soft matter 1 5 1dee1048-932e-4ec5-89d4-c8f13a178e58 Article (Published version) Restricted Orrite_SM_20051364.pdf 477459 application/pdf 62d1209e281ad8da3f0782d58c428351229c584d0cbd5c6b8ab431b96db446b4 restrictedAccess Faculté des sciences / Section de chimie et biochimie / Département de chimie minérale, analytique et appliquée

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Off-lattice Monte Carlo simulations of irreversible and reversible aggregation processes	Soft matter			2005	59	0

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Diez Orrite, Silvia