Three-dimensional off-lattice Monte Carlo simulations on a direct relation between experimental process parameters and fractal dimension of colloidal aggregates.
It has been a big challenge to explore a direct relation of experimental parameters such as pH, electrolyte concentration, particle size, and temperature with the final structures of aggregates, because Monte Carlo simulations have been performed on the basis of arbitrarily chosen sticking probability. We attempted to incorporate colloidal theory to Monte Carlo simulations for two model systems of CuO- and SiO(2)-water systems, so as to resolve this difficulty. Conducting three-dimensional off-lattice MC simulations at various pHs for both systems, we investigated effects of pH on fractal structures of aggregates, encompassing the whole aggregation regime from diffusion-limited cluster-cluster aggregation to reaction-limited cluster-cluster aggregation. Moreover, developing a functional analysis, we found an explicit correlation between experimental parameters, sticking probability, and the fractal dimension of aggregates for both systems.
School of Mechanical Engineering, Pusan National University, Busan 609-735, Republic of Korea.
Songkil
S
Kim
Kwang-Sung
KS
Lee
Michael R
MR
Zachariah
Donggeun
D
Lee
D003102:Colloids / Q000737:chemistry; D003300:Copper / Q000737:chemistry*; D004058:Diffusion; D017709:Fractals; D006863:Hydrogen-Ion Concentration; D008958:Models, Molecular; D009010:Monte Carlo Method; D010316:Particle Size; D012822:Silicon Dioxide / Q000737:chemistry*; D013499:Surface Properties; D014867:Water / Q000737:chemistry
D003102:Colloids; D014867:Water; D012822:Silicon Dioxide; D003300:Copper; C030973:cupric oxide