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SUMMARY:CMSP Seminar (Atomistic Simulation Seminar Series): A First Step T
 oward Computing the Configurational Entropy of Molecular Mixtures
DTSTART;VALUE=DATE-TIME:20261007T090000Z
DTEND;VALUE=DATE-TIME:20261007T100000Z
DTSTAMP;VALUE=DATE-TIME:20261004T114232Z
UID:indico-event-11535@ictp.it
DESCRIPTION:\n	Gabriele Sosso \n	(University of Warwick)\n \nAbstract:\n\
 n	The configurational entropy plays a key role in many theories of the gla
 ss transition\, perhaps most prominently in Adam–Gibbs theory. In this c
 ontext\, the configurational entropy connects the dynamical slowing of sup
 ercooled liquids as they approach the glass transition to the number of th
 eir accessible configurations. Estimating the configurational entropy via 
 computer simulations is a challenging endeavour\, which somewhat surprisin
 gly has not yet been undertaken for mixtures of molecular liquids. In this
  talk\, I will present a tentative framework to do just that\, by combinin
 g liquid entropy calculations with a potential energy landscape approach a
 nd applying it to mixtures containing rigid water and flexible methanol mo
 lecules. The resulting configurational entropy is consistent with Adam–G
 ibbs scaling for the diffusion of both species\, although its predictive a
 dvantage over an Arrhenius description is modest and depends on compositio
 n. I will also discuss the practical limitations of the calculation and ho
 w improving this approach could help connect composition\, molecular mobil
 ity\, and glass formation in more complex mixtures\, possibly of relevance
  in the context of pharmaceutical formulations and cryopreservation protoc
 ols.\n	 \n\n	Zoom registration link:https://zoom.us/meeting/register/-Mam
 irqORPu4ukPzObukRA\n	 \n\n//indico.ictp.it/event/11535/
LOCATION:Luigi Stasi Seminar Room (Leonardo Building\, 2nd floor) and via 
 Zoom
URL://indico.ictp.it/event/11535/
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