A molecular dynamics study of ices III and V using TIP4P and TIP5P water models

Ayala, Ricardo Baltazar; Tchijov, Vladimir

doi:10.1139/p02-136

Cited by 17 publications

(15 citation statements)

References 13 publications

Supporting

Mentioning

Contrasting

Order By: Relevance

“…In contrast with the great number of computer simulation work done on liquid water properties, the investigation of the physico-chemical quantities of ice forms is rather limited. 18,[35][36][37][38][39] The fluid-solid equilibria have been considered by a relatively small number of researchers such as Gao et al 40 van der Eerden and co-workers, 16,41 Clancy and co-workers, 42,43 Haymet and co-workers, 20,44 Woo and Monson, 45 and ourselves. 23,34,39,46 Another source of computer simulation studies of the solid state of water is the investigation of amorphous phases ͑see the review by Debenedetti 6 on supercooled and glassy water͒.…”

Section: A Ice's Properties For Commonly Used Rigid Modelsmentioning

confidence: 99%

“…Using Monte Carlo simulation, we have obtained an almost identical result for the same system. 34 Ayala and Tchijov 37 have computed the specific volumes of ices III and V in a molecular-dynamics study using the TIP4P and TIP5P water models. The calculated values for TIP4P are in good agreement with the measured values: the maximum relative error for both III and V forms is less than 1.2%.…”

Section: A Ice's Properties For Commonly Used Rigid Modelsmentioning

confidence: 99%

See 1 more Smart Citation

A potential model for the study of ices and amorphous water: TIP4P/Ice

Abascal

Sanz

Fernández

et al. 2005

The Journal of Chemical Physics

1,254

1,017

View full text Add to dashboard Cite

The ability of several water models to predict the properties of ices is discussed. The emphasis is put on the results for the densities and the coexistence curves between the different ice forms. It is concluded that none of the most commonly used rigid models is satisfactory. A new model specifically designed to cope with solid-phase properties is proposed. The parameters have been obtained by fitting the equation of state and selected points of the melting lines and of the coexistence lines involving different ice forms. The phase diagram is then calculated for the new potential. The predicted melting temperature of hexagonal ice (Ih) at 1 bar is 272.2 K. This excellent value does not imply a deterioration of the rest of the properties. In fact, the predictions for both the densities and the coexistence curves are better than for TIP4P, which previously yielded the best estimations of the ice properties.

show abstract

Section: A Ice's Properties For Commonly Used Rigid Modelsmentioning

confidence: 99%

Section: A Ice's Properties For Commonly Used Rigid Modelsmentioning

confidence: 99%

A potential model for the study of ices and amorphous water: TIP4P/Ice

Abascal

Sanz

Fernández

et al. 2005

The Journal of Chemical Physics

1,254

1,017

View full text Add to dashboard Cite

show abstract

“…Notice that in equations (84)(85)(86) there is an implicit scalar product between the vector k and the accompanying vector. The integral can then be expressed as:…”

Section: Appendix a Partition Function Of The Einstein Crystal With mentioning

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

View full text Add to dashboard Cite

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).

show abstract

“…Undoped ice V has been studied using a wide range of methods including calorimetry [27,29,35,36], rheology [37,38], Brillouin scattering [39], x-ray and neutron diffraction [35,[40][41][42], vibrational spectroscopy [43][44][45][46][47], as well as computer simulation [33,48,49]. Using dielectric spectroscopy, the main method employed in this paper, ice V devoid of ionic doping [50] was so far investigated in the pressure region of 0.35 to 0.64 GPa [30,51,52].…”

Section: Introductionmentioning

confidence: 99%

Doping-enhanced dipolar dynamics in ice V as a precursor of hydrogen ordering in ice XIII

et al. 2016

View full text Add to dashboard Cite

Dielectric spectroscopy measurements are carried out in the temperature range from about 100 to 145 K on nominally pure ice V as well as on crystals doped with KOH and with HCl in order to investigate their reorientation dynamics at ambient pressure. The orientational glass transition temperature of pure ice V is detected at 123 K, in agreement with previous indications from calorimetry. KOH doped ice V displays an about 60-fold enhanced hydrogen dynamics and the dipolar relaxation induced by HCl doping is even by a factor of about 40 000 faster than that of the undoped material. The phase transition of HCl doped ice V to ice XIII is accompanied by a significant reorientational slowdown and a pronounced freeze-out of the electrical susceptibility. The results obtained near this transition are discussed in relation to other order/disorder ice pairs such as ice I/XI and ice XII/XIV.

show abstract

A molecular dynamics study of ices III and V using TIP4P and TIP5P water models

Cited by 17 publications

References 13 publications

A potential model for the study of ices and amorphous water: TIP4P/Ice

A potential model for the study of ices and amorphous water: TIP4P/Ice

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

Doping-enhanced dipolar dynamics in ice V as a precursor of hydrogen ordering in ice XIII

Contact Info

Product

Resources

About