Structural Order for One-Scale and Two-Scale Potentials Zhenyu Yan Advisor: H. Eugene Stanley Collaborators: Sergey V. Buldyrev, Nicolas Giovambattista,

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Structural Order for One-Scale and Two-Scale Potentials Zhenyu Yan Advisor: H. Eugene Stanley Collaborators: Sergey V. Buldyrev, Nicolas Giovambattista, Center for Polymer Studies and Department of Physics, Boston University For details see: Phys. Rev. Lett. 95, (Sep, 2005)

Motivation: anomalies of water TMD DM TMD: Temperature of Maximum Density Density anomaly of water Diffusion anomaly of water DM: Diffusion Maximum/Minimum Recent Finding in water: structural anomaly coupled with density and diffusion anomaly J. R.. Errington and P. G. Debenedetti, Nature 409, 318 (2001). T=350k T=220k

Questions ? 1. Are the strong orientational tetrahedral interactions necessary for water anomalies ? 2. Can we find water-like anomalies in simple liquids (monatomic model with simple potential)? If YES, then what features should be present in the potential in order to get water-like anomalies ?

The models: one-scale and two-scale ramp potentials σ 0 / σ 1 =0 r U(r) σ1σ1 r σ1σ1 σ0σ0 one-scaletwo-scale TMD, DM E. A. Jagla, J. Chem. Phys. 111, 8980 (1999)

Result: phase diagrams isochores DM TMD DM One-Scale Two-Scale Region of DM encloses the region of TMD

What about the structural anomaly?

How to quantify structural order Ramp potential: FCC Two basic types of order:. Orientational order: degree to adopt specific local structure (space angle) separations Translational order t: degree to adopt preferential separations (distance) tetrahedrality, Water: tetrahedrality, The value increases with increasing order

Result: structural order for ramp potentials isotherms t max t min Q max isotherms t min Q max t max t max and t min for both one-scale and two-scale, Q max only for two-scale ramp

Result: order maps Two-scale ramp order map is similar to water T=260k isotherms water T=350k T=220k T=0.03 two-scale ramp water Inaccessible region Q t isotherm Q t q q t T=260k T=0.03 T=0.1

Result: anomalous regions of density, diffusion and structure t max t min t max t min Q max water Two-scale ramp is similar to water TMD DM Q max t min TMD DM TMD DM

Summary and Conclusion 1. Are the strong orientational tetrahedral interactions necessary for water anomalies ? Not necessary 2. Can we find water-like anomalies in simple liquids with simple potentials ? yes If YES, then what features should be present in the potential in order to get water-like anomalies ? It suggests that the water-like behavior is related to two characteristic repulsive length scales in potentials.

More Order map Phase diagram

Thank you !