期刊
PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA
卷 107, 期 4, 页码 1301-1306出版社
NATL ACAD SCIENCES
DOI: 10.1073/pnas.0912756107
关键词
anomalous liquids; liquid-liquid transition; liquid water; mean field; Monte Carlo simulations
资金
- National Science Foundation [CHE0616489]
- Spanish Ministerio de Ciencia e Innovacion [FIS2009-10210]
- Direct For Mathematical & Physical Scien
- Division Of Chemistry [0911389] Funding Source: National Science Foundation
Four scenarios have been proposed for the low-temperature phase behavior of liquid water, each predicting different thermodynamics. The physical mechanism that leads to each is debated. Moreover, it is still unclear which of the scenarios best describes water, because there is no definitive experimental test. Here we address both open issues within the framework of a microscopic cell model by performing a study combining mean-field calculations and Monte Carlo simulations. We show that a common physical mechanism underlies each of the four scenarios, and that two key physical quantities determine which of the four scenarios describes water: (i) the strength of the directional component of the hydrogen bond and (ii) the strength of the cooperative component of the hydrogen bond. The four scenarios may be mapped in the space of these two quantities. We argue that our conclusions are model independent. Using estimates from experimental data for H-bond properties the model predicts that the low-temperature phase diagram of water exhibits a liquid-liquid critical point at positive pressure.
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