Molecular Simulations of Bulk Aqueous Nanobubbles

Nihari Sathsarani Pathirannehe Pathirannehelage and Peter Kusalik

University of Calgary

Nanobubbles are nanoscale gas-filled systems in water with a diameter lesser than 1000 nm. Due to their smaller size and their long-term stability (up to months), there are various applications available in numerous fields. Medicine, agriculture, water remediation, washing, and mining are some of them. However, there is a lack of information on the stability of the nanobubbles. In this project, the pressure inside different sized nanobubbles was measured to find the Laplace pressure involvement within them. Two different methods were used to calculate the radius of the bubbles based on the density changes over the systems. Further, the effect of cut-off length on pressure was optimized and identified a relatively large cut-off length is required for these simulations. For all simulations, Gromacs software and a standard (atomistic) water model was used. The results for the pressure values will explore whether they are consistent with the Laplace pressure for the measured radius of the bubbles; if this is not the case, this suggests there may be other factors acting on the surface of the bubble, which may be important in helping to stabilize the nanobubbles in water

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