Ice: A fruitful source of information about liquid water

Abascal, J. L. F.; Fernández, Ramón; MacDowell, Luis G.; Sanz, Eduardo; Vega, Carlos

doi:10.1016/j.molliq.2007.08.025

Cited by 18 publications

(22 citation statements)

References 30 publications

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“…Under these confinement parameters, we have previously reported (from MD) the phase transition between the monolayer ice and corresponding liquid phase is firstorder, and a precise melting point (T m =402.5K) determined from a delicate crystal-melt phase coexistence simulation. 33 Note that T m for bulk ice modeled with SPC/E was reported as 215K, 29,34 nearly 200K smaller than that of the monolayer square ice in the current study, such big difference in T m between the 2D and 3D ice is not surprising. It has been known that the phase behavior (such as melting point) of the square-like confined ice is highly depending on confinement width as well as the lateral pressure.…”

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confidence: 48%

Grain boundary premelting of monolayer ices in 2D nano-channels

Liang

et al. 2019

Molecular Physics

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We employ molecular-dynamics (MD) simulations to study grain boundary (GB) premelting in ices confined in two-dimensional hydrophobic nano-channels. Premelting transitions are observed in symmetric tilt GBs in monolayer ices and involve the formation of a premelting band of liquid phase water with a width that grows logarithmically as the melting temperature is approached from below, consistent with the existing theory of GB premelting. The premelted GB is found rough for a broad range of temperature below the melting temperature, the two ice-premelt interfaces bounding the melted GB are engaged with long wave-length parallel coupled fluctuations. Based on current MD simulation study, one may expect GB premelting transitions exist over a wide range of low dimensional phases of confined ice and shows important consequences for crystal growth of low dimensional ices.The term premelting refers to the formation of a thermodynamically stable liquid film at solid interfaces at temperatures below but close to the bulk melting temperature T m . 1 The premelting transitions occur in all types of solids, they stand out in the case of ice, because of their association with terrestrial life and the importance of their environmental effects. 2 Studies of premelting at ice surfaces have been carried out with a wide variety of modern experimental and molecular-level modeling techniques (see in Ref.[2 and 3] and references therein), these studies have demonstrated the rich nature and complexity of the ice surface premelting behaviors, which covers a span from quasi-liquid bilayer-by-bilayer melting process 4,5 to complete, 6 incomplete premelting 7 and a first-order phase transition between two distinct premelting states, 8 depending on temperature, surface crystallographic orientation and even atmospheric environment.In comparison to surface premelting, the complexity mentioned above is only the beginning to be explored for grain boundary (GB) premelting of ices, as more bicrystallography parameters (symmetry, misorientation, and boundary plane) are introduced. It is well known that GB premelting of ice may play a vital role in a variety of processes of geophysical, geological and atmospheric interest. 2 However, the challenges inherent in characterizing the structure of "buried" internal GBs have significantly limited the number of direct experimental studies, 9 and have resulted in a situation that GB premelting is one of most important yet the least studied aspects of ice. During the last decade, GB premelting of pure metals and binary alloys, have been the subject of continuum modeling studies 10-15 and atomistic simulations studies, 16-22 which led to insights into the nature of the thermodynamic driving forces of the GB premelting as a function of GB bicrystallography. In the meantime, advances in the modeling and simulation of ice GB pre-melting remain scarce. 23,24 The present study is also motivated by a recent highresolution electron microscopy study by In their study, the two dimensional (2D) GBs between the crystal...

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confidence: 48%

Grain boundary premelting of monolayer ices in 2D nano-channels

Liang

et al. 2019

Molecular Physics

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“…The fact that the point charge FFs predict ∆E sI coh to be too exothermic can be attributed to the enhanced dipole moment of the isolated water molecules in these types of potentials, 72,73 which has been shown to lead to too high vaporisation enthalpies of ice I h for the TIP4P-2005 and TIP4P-ICE potentials. 74 Indeed, Vega and co-workers 74 have found that it is impossible to simulataneously fit the melting temperature of ice I h and the enthalpy of vaporisation for such models. It is therefore probably expecting too much of the rigid point charge FFs to give reasonable results for both ∆E sI coh and ∆E sI→ice diss whilst also maintaining favourable densities and coexistence/melting temperatures for the hydrate and ice I h .…”

Section: Resultsmentioning

confidence: 99%

“…We have also seen that point-charge, all-atom force fields tend to overbind the hydrate lattice, although their agreement with DMC for the dissociation energy to ice and vapour, and for the structure for the bulk crystal, is good. From our knowledge of the literature 74 on the performance of simple point charge FFs for ice, it is unlikely that such FFs will be able to simultaneously describe both the cohesive energy of the hydrate crystal and the energetics of dissociation to other condensed phase water systems.…”

Section: Discussionmentioning

confidence: 99%

Benchmarking the performance of density functional theory and point charge force fields in their description of sI methane hydrate against diffusion Monte Carlo

Cox

Towler

Alfè

et al. 2014

The Journal of Chemical Physics

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Articles you may be interested inPhotoelectron spectroscopy and density functional theory studies on the uridine homodimer radical anions J. Chem. Phys. 137, 205101 (2012) High quality reference data from diffusion Monte Carlo calculations are presented for bulk sI methane hydrate, a complex crystal exhibiting both hydrogen-bond and dispersion dominated interactions. The performance of some commonly used exchange-correlation functionals and all-atom point charge force fields is evaluated. Our results show that none of the exchange-correlation functionals tested are sufficient to describe both the energetics and the structure of methane hydrate accurately, while the point charge force fields perform badly in their description of the cohesive energy but fair well for the dissociation energetics. By comparing to ice I h , we show that a good prediction of the volume and cohesive energies for the hydrate relies primarily on an accurate description of the hydrogen bonded water framework, but that to correctly predict stability of the hydrate with respect to dissociation to ice I h and methane gas, accuracy in the water-methane interaction is also required. Our results highlight the difficulty that density functional theory faces in describing both the hydrogen bonded water framework and the dispersion bound methane.

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“…Somewhat surprisingly the melting points were not established on a firm basis, and only the pioneering work of Haymet and co-workers 34,35,36,37 and Tanaka and co-workers 38 provided the first reasonable estimates of the melting point of ice Ih for these models. These early values of the melting temperature were about 10K above the current estimate of the ice melting point 39,40,41,42,43,44 . Fortunately, the melting points of TIP4P and SPC/E models have been established on a firm basis over the last three years, being equal to 230(3)K and 215(4)K respectively 36,37,39,40,41,42,43,44,45,46 .…”

Section: Introductionmentioning

confidence: 55%

The thickness of a liquid layer on the free surface of ice as obtained from computer simulation

Conde,

Vega,

Patrykiejew

2009

Preprint

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Molecular dynamic simulations were performed for ice I h with a free surface by using four water models, SPC/E, TIP4P, TIP4P/Ice and TIP4P/2005. The behavior of the basal plane, the primary prismatic plane and of the secondary prismatic plane when exposed to vacuum was analyzed. We observe the formation of a thin liquid layer at the ice surface at temperatures below the melting point for all models and the three planes considered. For a given plane it was found that the thickness of a liquid layer was similar for different water models, when the comparison is made at the same undercooling with respect to the melting point of the model. The liquid layer thickness is found to increase with temperature. For a fixed temperature it was found that the thickness of the liquid layer decreases in the following order: the basal plane, the primary prismatic plane, and the secondary prismatic plane. For the TIP4P/Ice model, a model reproducing the experimental value of the melting temperature of ice, the first clear indication of the formation of a liquid layer appears at about -100 Celsius for the basal plane, at about -80 Celsius for the primary prismatic plane and at about -70 Celsius for the secondary prismatic plane.

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Ice: A fruitful source of information about liquid water

Cited by 18 publications

References 30 publications

Grain boundary premelting of monolayer ices in 2D nano-channels

Grain boundary premelting of monolayer ices in 2D nano-channels

Benchmarking the performance of density functional theory and point charge force fields in their description of sI methane hydrate against diffusion Monte Carlo

The thickness of a liquid layer on the free surface of ice as obtained from computer simulation

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