super-cooled and glassy water and liquid-liquid phase transitions: a computer simulation perspective...
TRANSCRIPT
Super-cooled and glassy water and
liquid-liquid phase transitions: a computer simulation
perspectivePeter H. PoolePeter H. Poole
Department of PhysicsDepartment of PhysicsSt. Francis Xavier UniversitySt. Francis Xavier University
Antigonish, Nova Scotia, CanadaAntigonish, Nova Scotia, Canada
H.E. StanleyH.E. StanleyDepartment of PhysicsDepartment of Physics
Boston University, BostonBoston University, Boston
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
Water Anomalies:
Increasing anomalous on supercoolingDiverge ?Connections between anomalies ?
Dynamic Anomalies
D/T=const.
D D=const.
The Speedy-Angel proposal
1992:Computer
Simulation
Approach to the
Problem (ST2)
The ST2 scenario (1992)
SPC/E
TIP5P
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)
Isochores of liquid ST2 water
New Feature
LDL
HDL
TMD
liqui
d +
gas
liquid
LDLHDLHDL+LDL
• HDL = high density liquid • LDL = low density liquid
The 2005 ST2 Phase Diagram
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 ?
Simulation Study of the Slow Dynamic
Main Results:
TMCT <-----> Ts
Activated processes for T<TMCT Strong behavior
PRL 76 1996
F. Starr et al PRE 1999
Fragile-to-Strong Cross-Over
Landscape EOS for supercooled liquids
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!)
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 !