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OALib Journal期刊
ISSN: 2333-9721
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乙二醇/水在naa分子筛中吸附扩散行为的模拟
DOI: 10.3969/j.issn.1671-7627.2014.03.012, PP. 62-66
Keywords: naa分子筛,乙二醇,脱水,吸附,扩散
Abstract:
采用巨正则蒙特卡罗(gcmc)和平衡分子动力学(emd)方法,模拟乙二醇(eg)/水在naa分子筛孔道中的吸附与扩散行为。结果表明:混合组分间存在着显著的竞争吸附行为,水的吸附量随水质量分数的升高呈增大趋势,与实验中渗透通量的变化趋势相吻合;纯水的扩散速率明显高于乙二醇的扩散速率,混合组分的扩散行为受分子间互相作用影响显著,乙二醇分子对水分子的扩散产生显著的阻滞作用,从而影响了naa分子筛膜的渗透通量。
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