Reminder, Today CMSP Seminar (Atomistic Simulation Webinar Series): Friday 13 November 2020 at 11 a.m.

[Ivanissevich Nicoletta]

Reminder: Today CMSP Atomistic Simulation Webinar


Virtual - Zoom Meeting

CMSP Atomistic Simulation Webinar Series
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* * * Friday 13 November 2020 at 11:00 a.m.* * *

Speaker: Letizia TAVAGNACCO(CNR-ISC and Physics Department, Rome 
Sapienza University)

Title: Molecular insights on Poly(N-isopropylacrylamide) coil-to-globule 
transition induced by pressure

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Abstract:

Poly(N-isoproylacrylamide) (PNIPAM) is a synthetic polymer which has 
attracted considerable attention in the last years due to its responsive 
behavior. Indeed,its capability to reversibly respond to external 
stimuli, such as temperature, makes it a promising candidate to design 
smart materials with targeted functions.
In addition to temperature, pressure can also promote phase separation 
of PNIPAM in aqueous solution, but its role has been much less 
investigated so far. In this talk I will report a comprehensive 
molecular investigation of PNIPAM phase diagram obtained through 
extensive all-atom molecular dynamics simulations [1]. By analyzing the 
solution behavior of an atactic polymer chain at infinite dilution in a 
wide range of temperatures and pressures, I will show that both 
temperature and pressure induce a conformational transition of PNIPAM, 
but through different molecular mechanisms.
Moreover, I will provide a description of the reentrant behavior of the 
coil-to-globule transition with increasing pressure, showing the 
presence of two different shrunken states at low and high pressures, in 
full qualitative agreement with experimental observations [2,3]. 
Overall, this work highlights the non-trivial interplay between 
temperature and pressure, which, when combined together, give rise to 
unexpected behaviors.