CMSP IN PERSON Seminar (Atomistic Simulation Seminar Series) 23 Nov, 11:00 a.m. CET, Dr Goncalo Paulo

[CMSP Seminars Secretariat]

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CMSP Seminar (Atomistic Simulation Seminar Series)
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** * * Wednesday**, 23 November 2022, 11:00a.m.**CET* * **
*IN PERSON: Euler Lecture Hall*/
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/Zoom registration link: 
https://zoom.us/meeting/register/tJAtfumhrzstH9XqVy_GYZLaHCDhmN81kNeG/**

Speaker: *Gonçalo**Paulo* (Università degli Studi di Roma "La Sapienza")*
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Title: *Coarse grained simulations of wetting/drying in hydrophobic systems

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Abstract:

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.

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CMSP Seminars support:OnlineCMSP at ictp.it  

CMSP, Condensed Matter & Statistical Physics Section
http://www.ictp.it/research/cmsp.aspx

The Abdus Salam International Centre for Theoretical Physics
https://www.ictp.it/

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CMSP, Condensed Matter & Statistical Physics Section
http://www.ictp.it/research/cmsp.aspx

The Abdus Salam International Centre for Theoretical Physics
https://www.ictp.it/

CMSP Seminars support:OnlineCMSP at ictp.it  
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