Díez Orrite S, Stoll S, Schurtenberger P
Department of Inorganic, Analytical and Applied Chemistry, Analytical and Biophysical Environmental Chemistry (CABE), University of Geneva, Sciences II, Quai Ernest-Ansermet 30, CH-1211 Geneva, Switzerland.
Department of Physics, University of Fribourg, Chemin du Musée 3, CH-1700 Fribourg, Switzerland.
Soft Matter. 2005 Oct 21;1(5):364-371. doi: 10.1039/b510449a.
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.
蒙特卡罗模拟用于深入了解从稀释到浓缩的胶体颗粒分散体中形成分形聚集体的过程。在不可逆条件下，我们研究聚集体尺寸分布、所得分形聚集体的结构、从简单聚集到渗流以及从渗流到均匀聚集状态的可能转变，并讨论根据径向分布函数确定分形维数的问题。特别考虑了颗粒浓度对聚集体分形维数的影响。模型中还引入了可逆性，以便考虑更现实的系统。然后通过调整粒子间相互作用势来研究聚集体破碎和内部重组的影响。讨论了关于聚集体破碎和内部重组对聚集体局部结构和相分离稳定性的伴随效应的重要结果。
