The melting temperature of proton-disordered hexagonal ice: A computer simulation of 4-site transferable intermolecular potential model of water

Gao, Guangtu; Zeng, Xiao Cheng; Tanaka, Hideki

doi:10.1063/1.481457

Cited by 98 publications

(58 citation statements)

References 28 publications

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“…2b). An independent chemical-potential calculation 22 indicates that bulk water at a pressure of 83 MPa is in equilibrium with a hexagonal ice at P zz = 50 MPa in the (16,16) SWCN at 260 K. The difference between external and internal pressures suggests that water can be easily drawn into the SWCNs 4, 5 and, under moderate compression, form a hexagonal ice nanotube.…”

Section: Discussionmentioning

confidence: 99%

See 1 more Smart Citation

Formation of ordered ice nanotubes inside carbon nanotubes

Koga

Gao

Tanaka

et al. 2001

Nature

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1,062

914

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Section: Discussionmentioning

confidence: 99%

“…The stable phase has the lowest ω and two phases coexist if they have an identical minimum. The relation between P and μ of bulk water was obtained from the free-energy calculation for bulk water 22 .…”

Section: Grand-potential Densitymentioning

confidence: 99%

Formation of ordered ice nanotubes inside carbon nanotubes

Koga

Gao

Tanaka

et al. 2001

Nature

Self Cite

1,062

914

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“…This method is now the standard approach to determining the free energies of solids. 29,[68][69][70][71][72][73][74][75][76][77][78] An alternative reference state for determining the water chemical potential as a function of the hydrate occupancy is the fully occupied hydrate. If the fully occupied hydrate is one where only single occupancy of the cavities is possible, then the system is a substitutionally ordered solid solution and its free energy may also be determined using the Frenkel-Ladd method.…”

Section: Introductionmentioning

confidence: 99%

Calculation of Free Energies and Chemical Potentials for Gas Hydrates Using Monte Carlo Simulations

2007

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We describe a method for calculating free energies and chemical potentials for molecular models of gas hydrate systems using Monte Carlo simulations. The method has two components: (i) thermodynamic integration to obtain the water and guest molecule chemical potentials as functions of the hydrate occupancy; (ii) calculation of the free energy of the zero-occupancy hydrate system using thermodynamic integration from an Einstein crystal reference state. The approach is applicable to any classical molecular model of a hydrate. We illustrate the methodology with an application to the structure-I methane hydrate using two molecular models. Results from the method are also used to assess approximations in the van der WaalsPlatteeuw theory and some of its extensions. It is shown that the success of the van der Waals-Platteeuw theory is in part due to a cancellation of the error arising from the assumption of a fixed configuration of water molecules in the hydrate framework with that arising from the neglect of methane-methane interactions.

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“…This procedure allows one to estimate free energies at low temperatures and fails for discontinuous potentials and when anharmonic contributions become important (close to the melting point). The method has been used by Tanaka et al [22,23] to get the melting point of several water models.…”

Section: Introductionmentioning

confidence: 99%

Determination of phase diagrams via computer simulation: methodology and applications to water, electrolytes and proteins

Vega¹,

Sanz

Abascal

et al. 2008

J. Phys.: Condens. Matter

278

452

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Abstract. In this review we focus on the determination of phase diagrams by computer simulation with particular attention to the fluid-solid and solid-solid equilibria. The methodology to compute the free energy of solid phases will be discussed. In particular, the Einstein crystal and Einstein molecule methodologies are described in a comprehensive way. It is shown that both methodologies yield the same free energies and that free energies of solid phases present noticeable finite size effects. In fact this is the case for hard spheres in the solid phase. Finite size corrections can be introduced, although in an approximate way, to correct for the dependence of the free energy on the size of the system. The computation of free energies of solid phases can be extended to molecular fluids. The procedure to compute free energies of solid phases of water (ices) will be described in detail. The free energies of ices Ih, II, III, IV, V, VI, VII, VIII, IX, XI and XII will be presented for the SPC/E and TIP4P models of water. Initial coexistence points leading to the determination of the phase diagram of water for these two models will be provided. Other methods to estimate the melting point of a solid, as the direct fluid-solid coexistence or simulations of the free surface of the solid will be discussed. It will be shown that the melting points of ice Ih for several water models, obtained from free energy calculations, direct coexistence simulations and free surface simulations, agree within their statistical uncertainty. Phase diagram calculations can indeed help to improve potential models of molecular fluids. For instance, for water, the potential model TIP4P/2005 can be regarded as an improved version of TIP4P. Here we will review some recent work on the phase diagram of the simplest ionic model, the restricted primitive model. Although originally devised to describe ionic liquids, the model is becoming quite popular to describe the behaviour of charged colloids. Besides the possibility of obtaining fluid-solid equilibria for simple protein models will be discussed. In these primitive models, the protein is described by a spherical potential with certain anisotropic bonding sites (patchy sites).

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The melting temperature of proton-disordered hexagonal ice: A computer simulation of 4-site transferable intermolecular potential model of water

Cited by 98 publications

References 28 publications

Formation of ordered ice nanotubes inside carbon nanotubes

Formation of ordered ice nanotubes inside carbon nanotubes

Calculation of Free Energies and Chemical Potentials for Gas Hydrates Using Monte Carlo Simulations

Determination of phase diagrams via computer simulation: methodology and applications to water, electrolytes and proteins

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