Explicit and implicit modeling of nanobubbles in hydrophobic confinement

Area of Science:

• Nanophysics
• Physical Chemistry
• Computational Biology

Background:

• Water's proximity to liquid-vapor coexistence and high surface tension enable capillary phenomena at the nanoscale.
• Explicit molecular dynamics (MD) simulations show nanobubble formation between hydrophobic surfaces, impacting various biological and physical processes.

Purpose of the Study:

• To address the computational expense of large-scale MD simulations for nanobubble modeling.
• To introduce and evaluate a novel, efficient implicit solvent model for nanobubble prediction.

Main Methods:

• Development and application of the variational implicit solvent model (VISM).
• Coupling VISM with a numerical level-set scheme for solvation studies.
• Simulation of hydrophobic solutes in confined environments.

Main Results:

• VISM successfully captures nanobubble formation in hydrophobic confinement.
• The model demonstrates the interplay between nanobubbles and local energetic potentials.
• Promising results in solvation studies of simple hydrophobic solutes.

Conclusions:

• VISM offers a computationally efficient and versatile approach for multiscale modeling of nanobubbles.
• Accurate prediction of nanobubble stability is essential for understanding nanofluidic devices and protein dynamics.
• The model shows potential for broader applications in nanophysics and biophysics.