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SUMMARY:The Phase Behavior of Deeply Supercooled Water: a Computational Pe
 rspective - Pablo Debenedetti (Professor in Engineering and Applied Scienc
 e and  Dean for Research of Princeton University)
DTSTART:20160122T140000Z
DTEND:20160122T150000Z
UID:TALK62922@talks.cam.ac.uk
CONTACT:Alex Thom
DESCRIPTION:The physical properties of supercooled water have been a sourc
 e of continued interest since the pioneering work of Speedy and Angell\, w
 ho reported sharp increases in the response functions upon isobaric coolin
 g [1]. One intriguing hypothesis that has been formulated to explain this 
 behavior is the existence of a metastable liquid-liquid transition at deep
 ly supercooled conditions [2]. The preponderance of experimental evidence 
 is consistent with this hypothesis (e.g.\, [3]\, [4])\, although no defini
 tive proof exists to date. Computational studies have played an important 
 role in this area [2]\, [5]-[13]. State-of-the-art free energy techniques 
 provide clear evidence of a liquid-liquid transition in the ST2 model [14]
  of water [15]\, including the identification of three phases at the same\
 , deeply supercooled thermodynamic conditions: two metastable liquids in e
 quilibrium\, and a stable crystal [15]. Recent calculations on tunable tet
 rahedral models support this key conclusion of the free energy results [16
 ]\, [17]. A necessary condition for the existence of a phase transition be
 tween two supercooled phases is a wide separation of time scales between n
 ucleation and structural relaxation. Understanding what aspects of intermo
 lecular force fields give rise to this separation of time scales is an imp
 ortant open question.\n\nReferences\n[1]   Speedy\, R.J.\, Angell\, C.A. J
 . Chem. Phys.\, 65\, 851 (1976).\n[2]   Poole\, P.H.\, Sciortino\, F.\, Es
 smann\, U.\, Stanley\, H.E. Nature\, 360\, 324 (1992).\n[3]   Mishima\, O.
 \, Stanley\, H.E. Nature\, 392\, 164 (1998).\n[4]   Amann-Winkel\, K.\, Ga
 inaru\, C.\, Handler\, P.H.\, Seidl\, M.\, Nelson\, H.\, Böhmer\, R.\, Lo
 erting\, T. PNAS\, 110\, 17720 (2013).\n[5]   Liu\, Y.\, Panagiotopoulos\,
  A.Z.\, Debenedetti\, P.G. J. Chem. Phys.\, 131\, 104508 (2009).\n[6]   Mo
 ore\, E.B.\, Molinero\, V. Nature\, 479\, 506 (2011).\n[7]   Limmer\, D.T.
 \, Chandler\, D. J. Chem. Phys.\, 135\, 134503 (2011).\n[8]   Liu\, Y.\, P
 almer\, J.C.\, Panagiotopoulos\, A.Z.\, Debenedetti\, P.G.\, J. Chem. Phys
 .\, 137\, 214505 (2012).\n[9]   Poole\, P.H.\, Bowles\, R.K.\, Saika-Voivo
 d\, I.\, Sciortino\, F. J. Chem. Phys.\, 138\, 034505 (2013).\n[10] Overdu
 in\, S.D.\, Patey\, G.N. J. Chem. Phys.\, 138\, 184502 (2013).\n[11] Limme
 r\, D.T.\, Chandler\, D. J. Chem. Phys.\, 138\, 214504 (2013).\n[12] Kesse
 lring\, T.A.\, Lascaris\, E.\, Franzese\, G.\, Buldyrev\, S.V.\, Stanley\,
  H.E. J. Chem. Phys.\, 138\, 244506 (2013).\n[13] Li\, Y.P.\, Li\, J.C.\, 
 Wang\, F. PNAS\, 110\, 12209 (2013).\n[14] Stillinger\, F.H.\, Rahman\, A.
  J. Chem. Phys.\, 60\, 1545 (1974).\n[15] Palmer\, J.C.\, Martelli\, F.\, 
 Liu\, Y.\, Car\, R.\, Panagiotopoulos\, A.Z.\, Debenedetti\, P.G. Nature\,
  510\, 385 (2014).\n[16]	Smallenburg\, F.\, Fillon\, L.\, Sciortino\, F. N
 ature Phys.\, 10\, 653 (2014).\n[17] Smallenburg\, F.\, Sciortino\, F. Phy
 s. Rev. Lett.\, 115\, 015701 (2015).\n
LOCATION:Unilever Lecture Theatre\, Department of Chemistry
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