Reminder, Today CMSP Seminar (Atomistic Simulation Webinar Series): Friday 13 November 2020 at 11 a.m.
ivanisse at ictp.it
Fri Nov 13 08:53:59 CET 2020
Reminder: Today CMSP Atomistic Simulation Webinar
Virtual - Zoom Meeting
CMSP Atomistic Simulation Webinar Series
* * * Friday 13 November 2020 at 11:00 a.m.* * *
Speaker: Letizia TAVAGNACCO(CNR-ISC and Physics Department, Rome
Title: Molecular insights on Poly(N-isopropylacrylamide) coil-to-globule
transition induced by pressure
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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 . 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
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