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Super-cooled and glassy water and liquid-liquid phase transitions: a computer simulation perspective Peter H. Poole Department of Physics St. Francis Xavier.

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Presentation on theme: "Super-cooled and glassy water and liquid-liquid phase transitions: a computer simulation perspective Peter H. Poole Department of Physics St. Francis Xavier."— Presentation transcript:

1 Super-cooled and glassy water and liquid-liquid phase transitions: a computer simulation perspective Peter H. Poole Department of Physics St. Francis Xavier University Antigonish, Nova Scotia, Canada H.E. Stanley Department of Physics Boston University, Boston

2 Outline of the talk Brief Review of Anomalies and Interpretation models The contribution of Simulation Liquid-Liquid Critical Point: A review of the last 15 years Slow Dynamics Connection to the glass-glass transitions Landscape Interpretation of the thermodynamic anomalies and of the Liquid-Liquid CP Outline of the talk

3 Water Anomalies: Water Anomalies Increasing anomalous on supercooling Diverge ? Connections between anomalies ?

4 Dynamic Anomalis Dynamic Anomalies D /T=const. D D =const.

5 Reentrant spinodal The Speedy-Angel proposal

6 The old data 1992:Computer Simulation Approach to the Problem (ST2)

7 The ST2 scenario The ST2 scenario (1992)

8 Altri Potenziali SPC/E TIP5P

9 Isotherms Isotherms of pressure vs volume for ST2 water Cavitation: nucleation of gas bubble in stretched liquid Liquid-liquid phase separation ST2 revisited (P. Poole et al preprint)

10 Isochore Isochores of liquid ST2 water New Feature LDL HDL

11 New Peter data Phase Diag TMD liquid + gas liquid LDL HDL HDL+LDL HDL = high density liquid LDL = low density liquid

12 The 2005 ST2 The 2005 ST2 Phase Diagram

13 CONSEGUENZA PER BASSA T Two open problems: If there is no reentrant spinodal, why dynamics is anomalous ? If there are two liquids at low T, which are the two corresponding glasses ?

14 Mishima et al.

15 PRL Nicolas VHDA-LDA

16 Dinamica Lenta Simulation Study of the Slow Dynamic Main Results: T MCT T s Activated processes for T { "@context": "http://schema.org", "@type": "ImageObject", "contentUrl": "http://images.slideplayer.com/997084/3/slides/slide_15.jpg", "name": "Dinamica Lenta Simulation Study of the Slow Dynamic Main Results: T MCT T s Activated processes for T

17 Dinamica Lenta SPC/E PRL 76 1996

18 SPC/E diffusion data F. Starr et al PRE 1999

19 Gamma-b MCT SPC/E

20 Torre OKE

21 Masciovecchio

22 Transizione Strong Fragile in SPC/E and PWM Fragile-to-Strong Cross-Over

23 Landscape Physics of CP Landscape EOS for supercooled liquids

24 Explanation P(T) e CP

25 SPC/E Landscape Phase Diagram

26 Conclusions Resolution of the pre-glassy Behavior (Tg glass, Strong/Fragile). Help from primitive models. Study of the phase diagram of polarizable potentials and (later on) CP calculations Detailed comparisons with exp data in confined geometries What can we expect from simulations (in this context!)

27 Many Thanks Many thanks to…. BU: Nicolas Giovanbattista, Francis Starr, Steve Harrington, Yamada Masako, Stefano Mossa MIT: Sow-Hsin Chen, Paola Gallo Princeton: Pablo De Benedetti Bangalore: Sri Sastry Roma: Emilia La Nave, Piero Tartaglia And, of course, to Giulia Galli for inviting me here !


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