Liquid-solid and solid-solid phase transition of monolayer water: High-density rhombic monolayer ice

Kaneko, Toshihiro; Bai, Jaeil; Yasuoka, Kenji; Mitsutake, Ayori; Zeng, Xiao Cheng

doi:10.1063/1.4874696

Cited by 26 publications

(36 citation statements)

References 30 publications

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“…Such ice structures were also found in other simulation studies of TIP4P water but confined between other hydrophobic surfaces [44]. In contrast to our results, nearly square ice was also detected in TIP5P simulations, however, for lower temperature and pressure [75].…”

Section: Discussioncontrasting

confidence: 57%

“…In addition, such comparisons are hampered by different values for the pressure, temperature and the graphene slit width, as well as different assumptions for the water-graphene interaction. One should keep in mind that our potential energy function, based on high-level electronic structure calculations [82,83], is less hydrophobic and more anisotropic than in most calculations found in the literature [22,44,62,64,71,75]. The experimental evidence of square monolayer ice is of key importance, see Ref.…”

Section: Discussionmentioning

confidence: 99%

“…For example, this has been shown for quasi-1D water in low-diameter CNTs [33,37,38] and also for quasi-2D water confined inside nanocapillaries. For the latter case, there are different computational studies on the effect of different thermodynamic variables and for different confining surfaces [24,44,48,50,61,62,64,74].…”

Section: Introductionmentioning

confidence: 99%

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Replica exchange MD simulations of two-dimensional water in graphene nanocapillaries: rhombic versus square structures, proton ordering, and phase transitions

Schmidt

2019

Phys. Chem. Chem. Phys.

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Hydrogen bond patterns, proton ordering, and phase transitions of monolayer ice in twodimensional hydrophobic confinement are fundamentally different from those found for bulk ice.To investigate the behavior of quasi-2D ice, we perform molecular dynamics simulations of water confined between fixed graphene plates at a distance of 0.65 nm. While experimental results are still limited and theoretical investigations are often based on a single force field model, this work presents a systematic study using different water force fields, i. e. SPCE, TIP3P, TIP4P, TIP4P/ICE, TIP5P. The water-graphene interaction is modeled by effective Lennard-Jones potentials previously derived from high-level ab initio CCSD(T) calculations of water adsorbed on graphene [Phys. Chem. Chem. Phys. 15, 4995 (2013)]. The water occupancy of the graphene capillary at a pressure of 1000 MPa is determined to be between 13.5 and 13.9 water molecules per square nanometer, depending on the choice of the water force field. Based on these densities, we explore the structure and dynamics of quasi-2D water for temperatures ranging from 200 K to about 600 K for each of the five force fields. To ensure complete sampling of the configurational space and to overcome barriers separating metastable structures, these simulations are based on the replica exchange molecular dynamics technique. We report different tetragonal hydrogen bond patterns which are classified as nearly square or as rhombic. While many of these arrangements are flat, in some cases puckered arrangements are found, too. Also the proton ordering of the quasi-2D water structures is considered, allowing to identify them as ferroelectric, ferrielectric or antiferroelectric. For temperatures between 200 K and 400 K we find several second-order phase transitions from one ice structure to another, changing in many cases both the arrangements of the oxygen atoms and the proton ordering. For temperatures between 400 K and 600 K there are melting-like transitions from a monolayer of ice to a monolayer of liquid water. These first-order phase transitions have a latent heat between 3.4 and 4.0 kJ/mol. Both the values of the transition temperatures and of the latent heats display considerable model dependence for the five different water models investigated here.

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Section: Discussioncontrasting

confidence: 57%

Section: Discussionmentioning

confidence: 99%

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Replica exchange MD simulations of two-dimensional water in graphene nanocapillaries: rhombic versus square structures, proton ordering, and phase transitions

Schmidt

2019

Phys. Chem. Chem. Phys.

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“…[24][25][26] Puckered monolayer ice can be formed when the width of the silt pore is slightly larger than that giving the flat monolayer ice. 12,27,28 The degree of puckering of the monolayer ice is closely related to the lateral pressure. Numerous bilayer ice polymorphous and polyamorphous structures have been shown in hydrophobic slit pores from computer simulations.…”

Section: Introductionmentioning

confidence: 99%

AB-stacked square-like bilayer ice in graphene nanocapillaries

Zhu

Wang

Bai

et al. 2016

Phys. Chem. Chem. Phys.

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Water, when constrained between two graphene sheets and under ultrahigh pressure, can manifest dramatic differences from its bulk counterparts such as the van der Waals pressure induced water-to-ice transformation, known as the metastability limit of two-dimensional (2D) liquid. Here, we present result of a new crystalline structure of bilayer ice with the AB-stacking order, observed from molecular dynamics simulations of constrained water. This AB-stacked bilayer ice (BL-ABI) is transformed from the puckered monolayer square-like ice (pMSI) under higher lateral pressure in the graphene nanocapillary at ambient temperature. BL-ABI is a proton-ordered ice with square-like pattern. The transition from pMSI to BL-ABI is through crystal-to-amorphous-to-crystal pathway with notable hysteresis-loop in the potential energy during the compression/decompression process, reflecting the compression/tensile limit of the 2D monolayer/bilayer ice. In a superheating process, the BL-ABI transforms into the AB-stacked bilayer amorphous ice with the square-like pattern.

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“…This ordered phase has a net dipole. However many other studies reported a disordered phase with zero net dipole moment [6][7][8] . An external electric field, should in principle, reorient the local dipoles of water.…”

Section: Introductionmentioning

confidence: 99%

Electric-field-induced structural changes in water confined between two graphene layers

2016

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An external electric field changes the physical properties of polar-liquids due to the reorientation of their permanent dipoles. For example it should affect significantly the physical properties of water confined in a nanochannel. The latter effect is profoundly enhanced, if the field is applied along the nanochannel. Using molecular dynamics simulations, we predict that an in-plane electric field applied parallel to the channel polarizes water molecules which are confined between two graphene layers, resulting in distinct-ferroelectricity and electrical hysteresis. We found that electric fields alter the in-plane order of the hydrogen bonds: reversing the electric field does not restore the system to the non-polar initial state, instead a residual dipole moment remains in the system. Our study provides insights into the ferroelectric state of water when confined in nanochannels and shows how this can be tuned by an electric field.

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Liquid-solid and solid-solid phase transition of monolayer water: High-density rhombic monolayer ice

Cited by 26 publications

References 30 publications

Replica exchange MD simulations of two-dimensional water in graphene nanocapillaries: rhombic versus square structures, proton ordering, and phase transitions

Replica exchange MD simulations of two-dimensional water in graphene nanocapillaries: rhombic versus square structures, proton ordering, and phase transitions

AB-stacked square-like bilayer ice in graphene nanocapillaries

Electric-field-induced structural changes in water confined between two graphene layers

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