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化硫化聚二芬块共聚物膜的原子模拟

Anurag Prakash Sunda¹, Soni Singh², Sonia Yadav¹

¹Department of Chemistry, J. C. Bose University of Science and Technology, YMCA, Faridabad, 121006, India.

Chemphyschem : a European journal of chemical physics and physical chemistry

|June 1, 2023

概括

分子动力学模拟显示,硫聚烯 (SPK) 膜通过静电吸引力强烈结合离子. 与Nafion/Aciplex相比,SPK膜显示出局部的水集群和较慢的离子运动.

科学领域:

聚合物科学聚合物科学
材料科学材料科学材料科学
计算化学计算化学

背景情况:

硫化聚烯 (SPK) 阻断共聚合物膜正在研究燃料电池的潜在用途.
了解纳米尺度的离子和水运输对于设计高效的膜电解质至关重要.

研究的目的:

通过使用经典分子动力学模拟来研究SPK膜的纳米结构和离子运输特性.
阐明SPK膜内的硫酸盐群,离子和水分子之间的相互作用.
为了比较SPK膜的行为与商业膜,如Nafion/Aciplex.

主要方法:

经典分子动力学 (MD) 模拟在SPK块共聚合物膜上进行.
在两个温度下进行模拟:300 K和353 K.
分析了半径分布函数 (RDF) 和空间分布函数 (SDF),以了解分子相互作用和分布.

主要成果:

辐射分布函数分析表明,硫酸盐组与离子之间的相互作用比与水之间的相互作用更强,由静电吸引驱动.
空间分布函数结果显示,硫酸盐群作为离子的优先结合点.
发现SPK膜中的离子流动性明显低于Nafion/Aciplex,而水扩散系数可比较.
观察到水集群位于SPK膜中的硫酸盐群周围.

结论:

SPK膜表现出强烈的静电相互作用,有利于离子与硫酸盐群结合.
水集群的局部性质和SPK膜中的离子流动性降低表明了定制膜设计的潜力.
建议进行进一步的分子建模研究,以优化SPK块共聚合物膜,以提高电解质性能.

关键词:

区块共聚物区块共聚物分子动力学分子动力学旋转的半径旋转的半径硫化聚二二.

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