Molecular dynamics simulations in the microcanonical ensemble are used to probe the collapse of isolated vapor and gas (N2) bubbles in liquid water using the coarse-grained single-site mW water model. To assess finite-size effects, simulations with linear box dimensions from 16 to 128 nm, with the largest system containing about 0.7 billion molecules, are performed for the vapor bubble collapse. We observe not only quantitative, but also qualitative differences in speed of the collapse front, extent of local heating, and presence of rebound with wave propagation after collapse. For the 128-nm system, collapse of a nitrogen bubble is studied for three different N2 fraction ranging from 0.125 to 8 times of the N2 solubility in water at T = 298 K and P = 1 atm. The presence of N2 is found to significantly alter the bubble dynamics.

Vapor and gas bubble collapse in water from a microscopic viewpoint

Macromolecular Chemistry: The Second Century

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ACS Spring 2020 National Meeting & Expo

The official archive and repository for all ACS Meetings & Expositions abstracts and select posters or presentations.