Flow of polar and nonpolar liquids through nanotubes: A computational study,Physical Review Materials

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Flow of polar and nonpolar liquids through nanotubes: A computational study
Physical Review Materials ( IF 3.1 ) Pub Date : 2021-07-26 , DOI: 10.1103/physrevmaterials.5.076001
Andrii Kyrylchuk _{1,

2} , David Tománek ₁

Affiliation

We perform ab initio density functional calculations to study the flow of water, methanol, and dimethyl ether through nanotubes of carbon and boron nitride with different diameters and chiralities. The liquids we choose are important solvents, with water and methanol being polar and dimethyl ether being nonpolar. In terms of activation barriers for liquid transport, we find the molecular-level drag to decrease with decreasing nanotube diameter but to be rather independent of the chiral index. We also find molecules with higher polarity to generally experience higher drag during flow. Counterintuitively, we find the drag for water in boron nitride nanotubes not to exceed that in carbon nanotubes due to frustration in competing long-range Coulomb interactions.

中文翻译：

极性和非极性液体通过纳米管的流动：一项计算研究

我们执行从头算密度泛函计算来研究水、甲醇和二甲醚通过具有不同直径和手性的碳纳米管和氮化硼纳米管的流动。我们选择的液体是重要的溶剂，水和甲醇是极性的，二甲醚是非极性的。在液体传输的激活障碍方面，我们发现分子水平的阻力随着纳米管直径的减小而减小，但与手性指数无关。我们还发现极性较高的分子在流动过程中通常会受到较高的阻力。与直觉相反，我们发现氮化硼纳米管中水的阻力不会超过碳纳米管中的阻力，因为在竞争性长程库仑相互作用中受挫。

更新日期：2021-07-26

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