nucleation

Computational Atomistic Fluid-dynamics & Engineering

Computational Atomistic Fluid-dynamics & Engineering

Our approach is a physical one, addressing problems in engineering and biology. In particular, we use molecular dynamics and multiscale simulations which address the various time and length scales typical of wetting, cavitation, and biophysical phenomena.

Thermally activated vapor bubble nucleation: The Landau-Lifshitz--Van der Waals approach

Vapor bubbles are formed in liquids by two mechanisms: evaporation (temperature above the boiling threshold) and cavitation (pressure below the vapor pressure). The liquid resists in these metastable (overheating and tensile, respectively) states for a long time since bubble nucleation is an activated process that needs to surmount the free energy barrier separating the liquid and the vapor states. The bubble nucleation rate is difficult to assess and, typically, only for extremely small systems treated at an atomistic level of detail.

Fluctuating hydrodynamics as a tool to investigate nucleation of cavitation bubbles

Vapor bubbles can be formed in liquids by increasing the temperature over the boiling threshold (evaporation) or by reducing the pressure below its vapor pressure threshold (cavitation). The liquid can be held in these tensile conditions (metastable states) for a long time without any bubble formation. The bubble nucleation is indeed an activated process, in fact a given amount of energy is needed to bring the liquid from that local stable condition into a more stable one, where a vapor bubble is formed.

Wetting and recovery of nano-patterned surfaces beyond the classical picture

Hydrophobic (nano)textured surfaces, also known as superhydrophobic surfaces, have a wide range of technological applications, including in the self-cleaning, anti-moisture, anti-icing, anti-fogging and friction/drag reduction fields, and many more. The accidental complete wetting of surface textures, which destroys superhydrophobicity, and the opposite process of recovery are two crucial processes that can prevent or enable the technological applications mentioned before. Understanding these processes is key to designing surfaces with tailored wetting and recovery properties.

Nucleation and growth of metal nanoparticles on a planar electrode: a new model based on iso-nucleation-time classes of particles

An assembly of hemispherical particles continuously nucleating on a planar electrode and growing under mixed kinetic-diffusion control is here considered. A model is derived, from the exact boundary integral formulation of the diffusion equation, to predict the overall current evolution, and the radii distribution of particles nucleating within any prescribed time interval. Iso-nucleation-time classes are introduced in the model, grouping particles (almost) simultaneously nucleating over the underlying substrate.

Electrodeposition of cobalt nanoparticles: an analysis of the mechanisms behind the deviation from three-dimensional diffusion-control

Electrochemical nucleation and growth of cobalt nanoparticles on aluminium was investigated by potentiostatic electrodeposition from cobalt sulphate solutions buffered with boric acid. At sufficiently low overpotential, the experimental current transients could be fairly reproduced by a mathematical model describing nucleation and growth under mixed kinetic-diffusion control, yielding an estimated number of particles per surface area in agreement with the SEM analysis of the deposits.

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