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arxiv: cond-mat/0112341 · v3 · pith:WCNS7C74new · submitted 2001-12-18 · ❄️ cond-mat.stat-mech

Intra-molecular coupling as a mechanism for a liquid-liquid phase transition

classification ❄️ cond-mat.stat-mech
keywords liquid-liquidintra-molecularsigmacriticalinteractionmodelphasepoint
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We study a model for water with a tunable intra-molecular interaction $J_\sigma$, using mean field theory and off-lattice Monte Carlo simulations. For all $J_\sigma\geq 0$, the model displays a temperature of maximum density.For a finite intra-molecular interaction $J_\sigma > 0$,our calculations support the presence of a liquid-liquid phase transition with a possible liquid-liquid critical point for water, likely pre-empted by inevitable freezing. For J=0 the liquid-liquid critical point disappears at T=0.

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