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Theoretical study of the effects of templated materials on aggregate formation

机译：模板材料对骨料形成影响的理论研究

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We have conducted Monte Carlo simulations to investigate a greatly simplified model for a blend composed of templated materials (polymers or monomers), smaller reacting particles and solvents on a two-dimensional lattice. In the simulations, we compute the mean chain conformation of flexible templated polymers, and the distribution of the number of adjacent reacting particles aligned along the same axis to rationalize how templated materials affect the physical aggregation of smaller particles in a blend. We first examine the effects of the effective interactions between templated materials and smaller reacting particles. For repulsive interactions, flexible templated polymers tend to contract to reduce repulsions arising from smaller reacting particles, but for attractive interactions, mean chain dimension increases to maximize attraction. When templated material composition is increased, the conformational deformation of templated polymers becomes more pronounced. Moreover, in the presence of attractive interactions, reacting particles are more dispersed in the blend. In contrast, repulsive interactions increase the probability of aggregation of reacting particles. Also, our findings show that templated monomers (without chain connectivity) interact with reacting particles more effectively than with templated polymers due to the greater interacting area per monomer, which enhances the dispersion and segregation of reacting particles in the blend due to the attractive and repulsive interaction, respectively. In addition, as templated material composition is increased, the probability of forming a larger aggregate decreases. This simple model allows us to elucidate the role of templated materials on the physical aggregation of smaller particles in a blend.
机译：我们进行了蒙特卡洛模拟，以研究由模板材料（聚合物或单体），较小的反应颗粒和二维晶格上的溶剂组成的共混物的简化模型。在模拟中，我们计算了柔性模板聚合物的平均链构象，以及沿同一轴排列的相邻反应颗粒数量的分布，以合理化模板材料如何影响共混物中较小颗粒的物理聚集。我们首先检查模板材料与较小反应颗粒之间有效相互作用的影响。对于排斥相互作用，柔性模板聚合物倾向于收缩以减少由较小反应颗粒产生的排斥，但是对于有吸引力的相互作用，平均链尺寸增加以最大化吸引力。当模板材料组成增加时，模板聚合物的构象变形变得更加明显。此外，在有吸引力的相互作用的存在下，反应颗粒更分散在共混物中。相反，排斥相互作用增加了反应粒子聚集的可能性。同样，我们的研究结果表明，模板化的单体（无链连接性）与反应性粒子的相互作用比模板化的聚合物更有效，因为每个单体的相互作用面积更大，由于具有吸引力和排斥性，增强了反应性粒子在共混物中的分散和偏析互动。另外，随着模板材料组成的增加，形成较大聚集体的可能性降低。这个简单的模型使我们能够阐明模板材料对混合物中较小颗粒物理聚集的作用。

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