Flow of polar and nonpolar liquids through nanotubes: A computational study

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