Phase coexistence properties for the polarizable point charge model of water and the effects of applied electric field

Abstract

Articles you may be interested inInterfacial and coexistence properties of soft spheres with a short-range attractive Yukawa fluid: Molecular dynamics simulations J. Chem. Phys. 136, 154702 (2012); 10.1063/1.3703507 Surface properties of the polarizable Baranyai-Kiss water model A nonadditive methanol force field: Bulk liquid and liquid-vapor interfacial properties via molecular dynamics simulations using a fluctuating charge model J. Chem. Phys. 122, 024508 (2005); 10.1063/1.1827604Effect of uniform electric field on homogeneous vapor-liquid nucleation and phase equilibria. II. Extended simple point charge model water Extensive efforts are currently devoted to the development of water models for computer simulations that explicitly incorporate molecular polarizability. Liquid-vapor coexistence properties for the polarizable point charge ͑PPC͒ model of water are examined in this contribution with the aid of molecular dynamics calculations. An accurate analytical equation of state for the high-temperature states of the PPC model is presented, including its critical region. The liquidvapor coexistence curve and the critical point parameters for the PPC water are extracted from its equation of state. The critical temperature, pressure, and density for the PPC water are found to be within 10% of their experimental values and its critical compression factor is within 2%. The effect of applying an external electric field to the system on the coexistence properties is investigated. A shift of the critical point of water to higher temperature and pressure is observed, a result similar to that of the introduction of an electrolyte to water. A large applied electric field is capable of inducing phase separation of a subcritical fluid on the time scale of a typical simulation run.

A molecular dynamics study of structural transitions in small water clusters in the presence of an external electric field

“…Molecular dynamics ͑MD͒ studies, due to the limited simulation time, have been unable to produce crystalline forms of water by simply cooling down the liquid, since it becomes trapped in glassy metastable states. Electrofreezing of supercooled bulk water has become possible in simulations through the assistance of a strong electric field by Kusalik et al, [11][12][13][14] where highly polarized cubic ice forms or a new quartz-like polymorph of ice, termed ice XII, 14 have been obtained. The resultant crystalline structure at Tϭ200 K and for a field strength Eϭ5ϫ10 7 V/cm has been found to be mechanically stable even after the removal of the external field.…”

“…A more hydrogenbonded network structure slows reactions due to its increased viscosity, reduced diffusivity, and the less active participation of water molecules. The application of external load ͑pressure͒, [1][2][3][4][5][6][7][8][9] of electric field, [10][11][12][13][14][15][16][17][18][19][20][21][22][23][24] of ultrasound flow, 25 or the confinement of water thin films between plates or within cylindrical pores 26,27 results in the break-up of the hydrogenbonding network and under certain conditions, the induction of a phase transition between different water forms. These effects remain largely unexplored despite the significance this knowledge has for understanding the solvation behavior and properties of water in biological systems.…”

Simulations of ice and liquid water over a range of temperatures using the fluctuating charge model

“…For gas-liquid coexistence, which has been studied in more depth than ice-liquid coexistence, it has been shown that, in general, polarizable models, including TIP4P-FQ, do no better than nonpolarizable models in predicting the critical point. [73][74][75][76] However, Kiyohara et al showed small changes in the potential parameters of a polarizable model lead to large changes in the liquid-gas coexistence properties. 73 The TIP4P-FQ model has been shown to represent liquid water at 298 K and 1 atm well, giving fairly accurate values for the energy, pressure, diffusion constant, the dielectric constant ͑and also the frequency-dependent dielectric constant͒, and the pair correlation function.…”

Translational dynamics of a cold water cluster in the presence of an external uniform electric field

“…Recently, it was possible to produce ice cubic structures in molecular dynamics ͑MD͒ simulations [2][3][4][5][6][7][8][9][10][11][12][13] by applying a rather strong electric field on supercooled liquid water. Although this transformation in bulk water and in Stockmayer fluids 14,15 has been studied in some detail, mainly from the structural point of view, the precise route to crystallization with increasing field strength and the concomitant change in dynamics has not been given equal attention.…”