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首页> 外文期刊>Polymers for advanced technologies >A molecular dynamics study on permeability of gases through parylene AF8 membranes
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A molecular dynamics study on permeability of gases through parylene AF8 membranes

机译:气体透过聚对二甲苯AF8膜的分子动力学研究

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摘要

The amorphous and crystalline poly-p-xylylene (parylene) AF8 membranes are constructed by a novel computational technique, that is, a combined method of NVT +NPT-molecular dynamics (MD) and gradually reduce the size. The related permeation properties are calculated using Grand Canonical Monte Carlo (GCMC) and NVT-MD methods. The results show that amorphous and crystalline parylene AF8membranes have different permeation properties. Compared with amorphous parylene AF8 area, crystalline parylene AF8 membranes provide less walking paths of gases. In parylene AF8 membranes, gases walk front and back among the stable sites for holding the minimal energy. Furthermore, gases walk just along the y axis of crystalline cell, however, randomly in amorphous area. The corresponding permeability coefficients approach the experimental data.
机译:非晶和结晶聚对二甲苯(聚对二甲苯)AF8膜是通过一种新颖的计算技术构建的,即NVT + NPT分子动力学(MD)的组合方法并逐渐减小尺寸。相关的渗透性能是使用Grand Canonical Monte Carlo(GCMC)和NVT-MD方法计算的。结果表明无定形和结晶聚对二甲苯AF8膜具有不同的渗透性能。与无定形聚对二甲苯AF8面积相比,结晶的聚对二甲苯AF8膜提供的气体行走路径更少。在聚对二甲苯AF8膜中,气体在稳定位置之间来回移动,以保持最小的能量。此外,气体正好沿晶体晶胞的y轴行进,但是在无定形区域中随机发生。相应的渗透系数接近实验数据。

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