离聚体中磺酸盐团簇溶胀的模拟研究
Simulation Study of Sulfonate Cluster Swelling in Ionomers
摘要：
我们已经进行了模拟，以研究如何增加湿度影响的结构下的低磺酸盐浓度和低湿度的条件下的Nafion类离聚物。在膜水合作用开始时，簇分裂成更小的部分。这些随后溶胀，但随后保持恒定的每个簇的磺酸盐的数量。我们发现，在低磺酸盐膜中的水的分布强烈地依赖于磺酸盐浓度。对于相对低的磺酸盐浓度，几乎所有的侧链端基都在团簇形成内，并且每个团簇的平均水负载量与膜的水含量相匹配。然而，对于相对较高的磺酸盐浓度，水与磺酸盐的比率变得不均匀。集群变得更加湿润，而集群间的桥梁变得更加干燥。我们注意到形成的不寻常的壳的水丰富的材料，周围的磺酸盐簇。
英文摘要：
We have performed simulations to study how increasing humidity affects the structure of Nafion-like ionomers under conditions of low sulfonate concentration and low humidity. At the onset of membrane hydration, the clusters split into smaller parts. These subsequently swell, but then maintain constant the number of sulfonates per cluster. We find that the distribution of water in low-sulfonate membranes depends strongly on the sulfonate concentration. For a relatively low sulfonate concentration, nearly all the side-chain terminal groups are within cluster formations, and the average water loading per cluster matches the water content of membrane. However, for a relatively higher sulfonate concentration the water-to-sulfonate ratio becomes non-uniform. The clusters become wetter, while the inter-cluster bridges become drier. We note the formation of unusual shells of water-rich material that surround the sulfonate clusters.
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