CMSP Seminar (Atomistic Simulation Seminar Series): Coarse grained simulations of wetting/drying in hydrophobic systems
Starts 23 Nov 2022 11:00
Ends 23 Nov 2022 12:00
Central European Time
Euler Lecture Hall + Zoom
(Università degli Studi di Roma "La Sapienza")
Intrusion and extrusion of non wetting liquids in hydrophobic nanoporous materials has been a topic of remarkable interest in the last years, stimulated by the attractive applications related to Heterogeneous Lyophobic Systems (HLS), which can be used for energy storage and dissipation and for energy production via triboelectrification.
The prediction of the dynamics of the intrusion-extrusion processes given the properties of the liquid and of the nanoporous material is still a research topic which requires the aid of techniques that able to take into account the discrete nature of the fluid at the extreme confinements typical of the systems of interest, such as Molecular Dynamics (MD). The extreme confinement and hydrophobic chemistry of nanopores can favour the nucleation of vapour bubbles with rates that depend on their geometry and hydrophobicity; but which typically are on the order of tens of nanoseconds.
To be able to explore the effect of pressure on the wetting-drying dynamics of hydrophobic nanopores, which is a research topic which touches bases with industrial and technological applications, we develop a coarse grained system to study hydrophobic nanopores and use coarse grained techniques that allow us to reach timescales relevant for these processes.
Using these techniques we are able to do dynamical pressure cycles, predicting intrusion and extrusion pressure for a simple model pore. We also explore the importance of hydrogen bonds in wetting complexly shaped hydrophobic nanoporous materials making way for new design parameters of HLS.