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Cellular Automata Modeling of Silica Aerogel Condensation Kinetics

机译:硅气凝胶冷凝动力学的蜂窝自动机建模

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摘要

The formation of silica aerogels and the kinetics of condensation were investigated numerically. The influence of the reaction-limited to the diffusion-limited aggregation (RLA to DLA) transition on the reaction kinetics curves and the evolution of the aggregate size distribution during condensation were examined. The 2D cellular automaton was developed and applied to reflect the process of secondary particle aggregation. Several tendencies were observed due to the adjustment of the model parameters: the probability of condensation reaction and the particles’ concentration. The final wet-gel structures’ visualizations proves that the structure becomes more dense and compact due to entering the RLA regime. The simulation time (associated with the gelation time) decreased along with the increase in both model parameters. The lower the collision probability, the slower reaction becomes, and particles are more likely to penetrate the structure deeper until they finally join the aggregate. The developed model reflects the condensation process’s nature and its mechanisms properly and indicates a significant potential for further aerogel synthesis investigations and for the prediction of wet-gel properties according to condensation parameters.
机译:在数值上研究了二氧化硅气凝胶的形成和缩合的动力学。检查反应 - 限制在反应动力学曲线上的扩散限制(RLA至DLA)转变的影响及缩合期间凝聚凝聚率分布的骨料尺寸分布的演变。开发并施加2D细胞自动机以反映二次颗粒聚集的过程。由于模型参数的调整,观察了几种趋势:缩合反应的可能性和颗粒浓度。最终湿凝胶结构的可视化证明,由于进入RLA制度,该结构变得更加密集和紧凑。随着两个模型参数的增加,模拟时间(与凝胶化时间相关联)减少。碰撞概率越低,较慢的反应变为和颗粒更可能穿透结构深入,直到它们最终加入聚集体。开发的模型适当地反映了冷凝过程的性质及其机制,并表明了进一步气凝胶合成研究的显着潜力和根据缩合参数预测湿凝胶性质。

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