The interpretation of water anomalies in terms of core-softened models

Jagla, E. A.

doi:10.1590/s0103-97332004000100003

Cited by 10 publications

(5 citation statements)

References 30 publications

Supporting

Mentioning

Contrasting

Order By: Relevance

“…These calculations also suggest the possibility of a liquid-liquid critical point but, again, its precise location cannot be determined due to the impossibility of equating the "virial" and "fluctuation" compressibilities with enough accuracy in this region of the phase diagram. Thus the existence of the critical point proposed by the extrapolation of the equation of state into the deeply supercooled region remains questionable [38].…”

Section: Discussionmentioning

confidence: 99%

Static and dynamic anomalies in a repulsive spherical ramp liquid: Theory and simulation

Kumar

Buldyrev

Sciortino³

et al. 2005

Phys. Rev. E

109

151

View full text Add to dashboard Cite

We compare theoretical and simulation results for static and dynamic properties for a model of particles interacting via a spherically symmetric repulsive ramp potential. The model displays anomalies similar to those found in liquid water, namely, expansion upon cooling and an increase of diffusivity upon compression. In particular, we calculate the phase diagram from the simulation and successfully compare it with the phase diagram obtained using the Rogers-Young (RY) closure for the Ornstein-Zernike equation. Both the theoretical and the numerical calculations confirm the presence of a line of isobaric density maxima, and lines of compressibility minima and maxima.Indirect evidence of a liquid-liquid critical point is found. Dynamic properties also show anomalies. Along constant temperature paths, as the density increases, the dynamics alternates several times between slowing down and speeding up, and we associate this behavior with the progressive structuring and de-structuring of the liquid. Finally we confirm that mode coupling theory successfully predicts the non-monotonic behavior of dynamics and the presence of multiple glass phases, providing strong evidence that structure (the only input of mode coupling theory) controls dynamics.2

show abstract

Section: Discussionmentioning

confidence: 99%

Static and dynamic anomalies in a repulsive spherical ramp liquid: Theory and simulation

Kumar

Buldyrev

Sciortino³

et al. 2005

Phys. Rev. E

109

151

View full text Add to dashboard Cite

show abstract

“…Even more coarse-grained are those models in which water’s atoms are collectively represented by a single interaction site. − Or, multiple water molecules can even be represented by a single site. − Yet another approach is to approximate each water molecule as being spherically symmetrical, using so-called isotropic core-softened potentials . − Rather than to represent hydrogen bonding as tetrahedral and dependent on orientations, these spherically symmetric models treat water–water interactions by supposing that there is tight binding at close water–water distances and weaker binding at greater water–water separations. Such models show that some volumetric anomalies can be captured without explicitly accounting for orientation-dependent hydrogen bonding.…”

Section: How Do We Know Water’s Structure–property Relationships?mentioning

confidence: 99%

How Water’s Properties Are Encoded in Its Molecular Structure and Energies

Brini¹,

et al. 2017

View full text Add to dashboard Cite

How are water’s material properties encoded within the structure of the water molecule? This is pertinent to understanding Earth’s living systems, its materials, its geochemistry and geophysics, and a broad spectrum of its industrial chemistry. Water has distinctive liquid and solid properties: It is highly cohesive. It has volumetric anomalies—water’s solid (ice) floats on its liquid; pressure can melt the solid rather than freezing the liquid; heating can shrink the liquid. It has more solid phases than other materials. Its supercooled liquid has divergent thermodynamic response functions. Its glassy state is neither fragile nor strong. Its component ions—hydroxide and protons—diffuse much faster than other ions. Aqueous solvation of ions or oils entails large entropies and heat capacities. We review how these properties are encoded within water’s molecular structure and energies, as understood from theories, simulations, and experiments. Like simpler liquids, water molecules are nearly spherical and interact with each other through van der Waals forces. Unlike simpler liquids, water’s orientation-dependent hydrogen bonding leads to open tetrahedral cage-like structuring that contributes to its remarkable volumetric and thermal properties.

show abstract

“…The MST potential has commonalities to the Jagla potential, which produces water-like anomalies: both are isotropic, repulsive, and two-length scale models. However, while Jagla’s potential produces no tetrahedral crystals and only fcc crystals in the region of water-like anomalies, ,, diamond is the ground state of MST at zero temperature for a wide range of pressures …”

Section: Introductionmentioning

confidence: 99%

Water-like Anomalies and Phase Behavior of a Pair Potential that Stabilizes Diamond

et al. 2015

View full text Add to dashboard Cite

Water, silicon, silica, and other liquids that favor tetrahedral order display thermodynamic, dynamic, and structural anomalies in the pressure range in which they form tetrahedrally coordinated crystals. The tetrahedral order in these liquids is induced by anisotropic hydrogen bonding or covalent interactions, or, in ionic melts, by an appropriate size ratio of the ions. Simple isotropic two-length scale models have been extensively used to understand the origin of anomalies in complex liquids. However, single-component isotropic liquids characterized to date generally do not stabilize tetrahedral crystals, and in the few cases that they do, it was found that the liquids do not display anomalies in the region of the tetrahedral crystal. This poses the question of whether it is possible for isotropic pair potentials to display water-like phase behavior and anomalies. In this work, we use molecular dynamics simulations to investigate the phase behavior and the existence and loci of anomalies of a single-component purely repulsive isotropic pair potential that stabilizes diamond in the ground state over a wide range of pressures. We demonstrate that, akin to water, silica, and silicon, the isotropic potential of Marcotte, Stillinger, and Torquato (MST) presents structural, dynamic, and thermodynamic anomalies in the region of stability of the tetrahedral crystal. The regions of anomalies of MST are nested in the T-p plane following the same hierarchy as in silica: the region of diffusional anomalies encloses the region of structural anomalies, which in turn contains the region of thermodynamic anomalies. To our knowledge, MST is the first example of pair potential for which water-like anomalies are associated with the formation of tetrahedral order.

show abstract

The interpretation of water anomalies in terms of core-softened models

Cited by 10 publications

References 30 publications

Static and dynamic anomalies in a repulsive spherical ramp liquid: Theory and simulation

Static and dynamic anomalies in a repulsive spherical ramp liquid: Theory and simulation

How Water’s Properties Are Encoded in Its Molecular Structure and Energies

Water-like Anomalies and Phase Behavior of a Pair Potential that Stabilizes Diamond

Contact Info

Product

Resources

About