Understanding water’s anomalies with locally favoured structures

Russo, John; Tanaka, Hajime

doi:10.1038/ncomms4556

Cited by 295 publications

(383 citation statements)

References 64 publications

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“…This ζ parameter includes information on hydrogen bonding network in addition to the distance measure (see Ref. [170] on the details). The probability distribution of the ζ parameter shows two distinct populations at supercooled conditions [170].…”

Section: Local Structural Ordering and Thermodynamic Anomalies Of Watermentioning

confidence: 99%

Crystal nucleation as the ordering of multiple order parameters

Russo

Tanaka

2016

The Journal of Chemical Physics

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105

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Nucleation is an activated process in which the system has to overcome a free energy barrier in order for a first-order phase transition between the metastable and the stable phases to take place. In the liquid-to-solid transition the process occurs between phases of different symmetry, and it is thus inherently a multi-dimensional process, in which all symmetries are broken at the transition. In this Focus Article, we consider some recent studies which highlight the multi-dimensional nature of the nucleation process. Even for a single-component system, the formation of solid crystals from the metastable melt involves fluctuations of two (or more) order parameters, often associated with the decoupling of positional and orientational symmetry breaking. In other words, we need at least two order parameters to describe the free-energy of a system including its liquid and crystalline states. This decoupling occurs naturally for asymmetric particles or directional interactions, focusing here on the case of water, but we will show that it also affects spherically symmetric interacting particles, such as the hard-sphere system. We will show how the treatment of nucleation as a multi-dimensional process has shed new light on the process of polymorph selection, on the effect of external fields on the nucleation process, and on glass-forming ability.

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Section: Local Structural Ordering and Thermodynamic Anomalies Of Watermentioning

confidence: 99%

Crystal nucleation as the ordering of multiple order parameters

Russo

Tanaka

2016

The Journal of Chemical Physics

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105

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“…Recently, Russo and Tanaka [48] introduced a novel structural order parameter, which quantifies the degree of translational order of the second shell in water. They show that this parameter is extremely helpful and accurate in describing water properties, including the density anomaly.…”

Section: Conclusion and Discussionmentioning

confidence: 99%

Thermodynamic mechanism of the density anomaly of liquid water

Yasutomi

2015

Front. Phys.

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Although the density anomaly of liquid water has long been studied by many different authors, it is still not clear what thermodynamic mechanism induces the anomaly. The thermodynamic properties of substances are determined by interparticle interactions. We analyze what characteristics of the pair potential cause the density anomaly on the basis of statistical mechanics and thermodynamics using a thermodynamically self-consistent Ornstein-Zernike approximation. We consider a fluid of spherical particles with a pair potential given by a hard-core repulsion plus a soft-repulsion and an attraction. We show that the density anomaly occurs when the value of the soft-repulsive potential at hard-core contact is in some proper range, and that the range depends on the attraction. Furthermore, we show that the behavior of excess internal energy plays an essential role in the density anomaly, and that the behavior is mainly determined by the value of the soft-repulsive potential, especially near the hard-core contact. Our results show that most of the ideas put forward up to now do not explain the direct causes of the density anomaly of liquid water. It has been known for a long time that these ideas tell us nothing about what causes the negative thermal expansion at temperatures below 4 C.•

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“…The viability of using a simple two states approximation to accurately describe the system in the neighborhood of the ground state phase transition is another issue deserving attention, since there is a long tradition on using two state models to describe liquid water [3,27,28]. Recently, a modified regular solution model within a two solvent approach was adjusted to computer simulation data from ST2 model, being accurately used to describe computational data above the second critical point, in a region called Widom line [29].…”

Section: Final Discussion and Conclusionmentioning

confidence: 99%

Residual entropy and waterlike anomalies in the repulsive one dimensional lattice gas

Silva

Oliveira

Barbosa

2015

The Journal of Chemical Physics

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The thermodynamic and kinetics of the one dimensional lattice gas with repulsive interaction is investigated using transfer matrix technique and Monte Carlo simulations. This simple model is shown to exhibit waterlike anomalies in density, thermal expansion coefficient and self diffusion. An unified description for the thermodynamic anomalies in this model is achieved based on the ground state residual entropy which appears in the model due to mixing entropy in a ground state phase transition.

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Understanding water’s anomalies with locally favoured structures

Cited by 295 publications

References 64 publications

Crystal nucleation as the ordering of multiple order parameters

Crystal nucleation as the ordering of multiple order parameters

Thermodynamic mechanism of the density anomaly of liquid water

Residual entropy and waterlike anomalies in the repulsive one dimensional lattice gas

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