CMSP Seminar (Atomistic Simulation Webinar Series): Today, Wednesday 23 December 2020 at 3:00 p.m.

[Ivanissevich Nicoletta]

Today- Reminder

/Pre-Christmas/  Virtual - Zoom Meeting

CMSP Atomistic Simulation Webinar Series
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Speaker: Gül H. ZERZE(Chemical and Biological Engineering, Princeton 
University)

Title: Liquid-Liquid Critical Point in Realistic Models of Water

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Abstract:

The hypothesis that water may possess a second critical point located at 
deeply supercooled conditions was formulated in an effort to provide a 
thermodynamically consistent interpretation for numerous 
experimentally-observed anomalies of water. While the preponderance of 
evidence is consistent with the existence of a second critical point, no 
unambiguous experimental proof has been found to date. Computer 
simulations can bypass the main challenge to experiments, rapid 
crystallization, but require computational efforts that prevented the 
rigorous verification of the presence of a second critical point in 
accurate water models up to now. Here, we use the histogram reweighting 
and large-system scattering calculations to investigate computationally 
two molecular models of water, TIP4P/2005 and TIP4P/Ice, widely regarded 
to be among the best classical force fields for this substance. We show 
that both models possess a metastable liquid-liquid critical point at 
deeply supercooled conditions and that this critical point is consistent 
with the 3-d Ising universality class. Next-generation challenges in 
this field include i) bringing higher accuracy (i.e. quantum mechanical 
accuracy) models to better performance so that above-mentioned analyses 
(finite-size scaling via histogram reweighting and large-system 
scattering) would be possible to perform ii) developing advanced 
sampling techniques to accelerate the sampling of slow-relaxation 
events, such as long-range correlations near criticality.


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/  <https://www.ictp.it/>

    
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