分子动力学对一相综合性多聚烯结构性质的表征
Kevin R Arriola González1, Alejandro Gil-Villegas1, Susana Figueroa-Gerstenmaier1
1División de Ciencias e Ingenierías, Campus León, Universidad de Guanajuato, Lomas del Bosque 103, León, Guanajuato 37150, Mexico.
合成聚乙烯通道允许轻气体如He,H2,D2和CO2透. 分子动力学模拟揭示了不同温度下聚合物结构内的气体扩散路径和系数.
科学领域:
- 材料科学 材料科学 材料科学
- 聚合物科学 聚合物科学
- 计算化学计算化学
背景情况:
- 合成聚乙烯 (sPS) 是一种半晶体聚合物,在气体分离中具有潜在的应用.
- 了解sPS的多孔结构对于预测其传输特性至关重要.
研究的目的:
- 为了研究e-phase综合性多聚烯的通道结构.
- 为了确定毛孔大小分布和空体积分数.
- 分析聚合物通道内的各种轻气体的扩散路径和系数.
主要方法:
- 聚合物结构的几何分析.
- 孔腔大小分布和空体积分数的确定使用PoreBlazer v4.0.0.
- 分子动力学模拟用于计算扩散轨迹路径 (DA) 和扩散系数.
- 使用维格纳-克里克伍德近似方法对较小气体 (H2,D2,He) 进行量子校正.
主要成果:
- 该研究确定了e-phase综合性聚乙烯的多孔通道的形状和大小.
- 包括H2,D2,He,CO2,N2,CH4,C2H4和C2H6在内的气体的扩散系数和轨迹在298K至353K的温度下计算.
- 在353K,像He,H2,D2和CO2这样的气体通过聚合物通道透,在Z轴上观察到的最高扩散系数.
结论:
- 一相综合性聚钢的多孔结构促进了特定轻气体的运输.
- 气体扩散行为取决于温度,较高的温度可以实现更大的透性.
- 甚至像CO2这样更重的分子也可以透到结构中,这表明聚合物通道内的复杂运输机制.
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