H.E. Stanley Department of Physics Boston University, Boston

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Presentation transcript:

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

Outline of the talk 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

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

Dynamic Anomalies Dh/T=const. D tD=const. Dynamic Anomalis

The Speedy-Angel proposal Reentrant spinodal

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

The ST2 scenario (1992) The ST2 scenario

TIP5P SPC/E Altri Potenziali

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

Isochores of liquid ST2 water HDL LDL New Feature Isochore

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

The 2005 ST2 Phase Diagram The 2005 ST2

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 ? CONSEGUENZA PER BASSA T

Mishima et al.

PRL Nicolas VHDA-LDA

Simulation Study of the Slow Dynamic Main Results: TMCT <-----> Ts Activated processes for T<TMCT Strong behavior Dinamica Lenta

PRL 76 1996 Dinamica Lenta SPC/E

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

Gamma-b MCT SPC/E

Torre OKE

Masciovecchio

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

Landscape Physics of CP Landscape EOS for supercooled liquids Landscape Physics of CP

Explanation P(T) and sigma^2 Explanation P(T) e CP

SPC/E Landscape Phase Diagram

What can we expect from simulations (in this context!) 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 Conclusions

Many thanks to…. Many Thanks 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 ! Many Thanks