Molecular Dynamics Simulations of Bubble Formation and Cavitation in Liquid Metals

Bubble evolution and properties in homogeneous nucleation simulations.

We analyze the properties of naturally formed nanobubbles in Lennard-Jones molecular dynamics simulations of liquid-to-vapor nucleation in the boiling and the cavitation regimes. The large computational volumes provide a realistic environment at unchanging average temperature and liquid pressure, which allows us to accurately measure properties of bubbles from their inception as stable, critica...

Detecting vapour bubbles in simulations of metastable water.

The investigation of cavitation in metastable liquids with molecular simulations requires an appropriate definition of the volume of the vapour bubble forming within the metastable liquid phase. Commonly used approaches for bubble detection exhibit two significant flaws: first, when applied to water they often identify the voids within the hydrogen bond network as bubbles thus masking the signa...

Modelling cavitation erosion using fluid-material interaction simulations.

Material deformation and pitting from cavitation bubble collapse is investigated using fluid and material dynamics and their interaction. In the fluid, a novel hybrid approach, which links a boundary element method and a compressible finite difference method, is used to capture non-spherical bubble dynamics and resulting liquid pressures efficiently and accurately. The bubble dynamics is intima...

Long Range Corrections to the Vapor-Liquid Equilibrium and Surface Tension of Methane with NVT Molecular Dynamics Simulations

Molecular Interaction of Benzalkonium Ibuprofenate and its Discrete Ingredients with Human Serum Albumin

Studying the interaction of pharmaceutical ionic liquids with human serum albumin (HSA) can help investigating whether or not ionic liquid formation can enhance pharmacological profile of the discrete ingredients. In this respect, in the present work, the interactions of Benzalkonium Ibuprofenate, as a well-known active pharmaceutical ionic liquid, Benzalkonium Chloride, and also Sodium Ibuprof...