【摘 要】
：
晶型和非晶型PPXC薄膜用—种新型计算方法构造,即结合了NVT+NPT-分子动力学(MD)和逐步递减法(GRS),相应的自由体积定义为同系.PPXC聚合物中气体吸收和渗透用巨正则蒙特加德罗
【出 处】
：
第七届国际分子模拟与信息技术应用学术会议
论文部分内容阅读
晶型和非晶型PPXC薄膜用—种新型计算方法构造,即结合了NVT+NPT-分子动力学(MD)和逐步递减法(GRS),相应的自由体积定义为同系.PPXC聚合物中气体吸收和渗透用巨正则蒙特加德罗GCMC和NVT-MD研究,结果表明:相对非晶型PPXC薄膜,晶型薄膜为吸收或运输气体提供了更少的自由体积.该薄膜的气体吸收属于物理吸收,并且氢键在非晶区域很明显.通过聚类分析气体的均方偏移,发现气体在晶型薄膜中沿x轴前行,在非晶型中任意前行,计算的扩散系数与实验数据相近.
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