Is it possible to simulate the intercalation of hydrogen nanobubbles into 2D layered materials using first principles calculations such as Density Functional Theory? Would this require a multi-scale modeling approach?
Tupical pressure that would affect intercalation is about 3 GPa. Nanobubbles are stable when their size is about 100 nm, and in water their pressure is about 3 MPa. Smaller nanobubbles would have higher pressure, but then this pressure just collapses them and they dissolve quickly. And intercalation is suitable for particles of a few nm in size. In water surface tension at this scale is so extreme for a bubble, that bubble will not be stable.
I dont see it working. These effects in my opinion dont have an overlap where they both could be used at once.
You would need a liquid with higher surface tension and lower hydrogen solubility than water for it to work.
I dont agree that bubbles would join together naturally, their preferred way to dissapear is dissolving I think. Surface tension can keep them apart, as separate structures. Added charged particles from surfactants can help to make groups of bubbles, or keep bubbles apart.