Sunda Anurag Prakash, Singh Soni, Yadav Sonia, Singh Raman K
Department of Chemistry, J. C. Bose University of Science and Technology, YMCA, Faridabad, 121006, India.
Department of Chemistry, Jagdam College, Jai Prakash University, Chapra, 841301, Bihar, India.
Chemphyschem. 2023 Aug 15;24(16):e202300104. doi: 10.1002/cphc.202300104. Epub 2023 Jun 22.
We present a classical molecular dynamics simulations study on the nanostructures of the sulfonated polybenzophenone (SPK) block copolymer membranes at 300 K and 353 K. The results of the radial distribution function (RDF) show that the interactions of the sulfonate groups of the membrane with the hydronium ions are more significant than those of water due to the strong electrostatic attraction over the hydrogen bonding. However, the effect of temperatures on the RDF profile seems insignificant. Furthermore, the spatial distribution function (SDF) portrays that the sulfonate groups of the hydrophilic components are preferential binding sites for hydronium ions against the hydrophobic counterpart of the SPK membrane. The mobility of the H O ions at 300 K and 353 K is two (or three) times lower than that of Nafion/Aciplex. However, the diffusion coefficients for water molecules closely agree with Nafion/Aciplex. This study suggests that water clusters are more localized around the sulfonate groups in the SPK membranes. Thus, the molecular modeling study of SPK block copolymer membranes is warranted to design better-performing membrane electrolytes.
我们展示了一项关于磺化聚二苯甲酮（SPK）嵌段共聚物膜在300 K和353 K温度下纳米结构的经典分子动力学模拟研究。径向分布函数（RDF）的结果表明，由于静电引力强于氢键，膜的磺酸根基团与水合氢离子之间的相互作用比与水的相互作用更为显著。然而，温度对RDF曲线的影响似乎不显著。此外，空间分布函数（SDF）描绘出，亲水性组分的磺酸根基团是水合氢离子相对于SPK膜疏水性对应物的优先结合位点。300 K和353 K时H O离子的迁移率比Nafion/Aciplex低两倍（或三倍）。然而，水分子的扩散系数与Nafion/Aciplex非常一致。这项研究表明，水簇在SPK膜的磺酸根基团周围更为局部化。因此，有必要对SPK嵌段共聚物膜进行分子建模研究，以设计性能更优的膜电解质。
