Self-diffusion and shear viscosity for the TIP4P/Ice water model

Abstract

With an ever-increasing interest in water properties, many intermolecular force fields have been proposed to describe the behavior of water. Unfortunately, good models for liquid water usually cannot provide simultaneously an accurate melting point for ice. For this reason, the TIP4P/Ice model was developed at targeting the melting point, and has become the preferred choice for simulating ice at coexistence. Unfortunately, available data for its dynamic properties in the liquid state are scarce. Therefore, we demonstrate a series of simulations aimed at the calculation of transport coefficients for the TIP4P/Ice model over a large range of thermodynamic conditions, ranging from $T=245$ K to $T=350$ K for the temperature and from $p=0$ to $p=500$ MPa for the pressure. We have found that the self-diffusion (shear viscosity) exhibits smaller (increased) values than TIP4P/2005 and experiments. However, rescaling the temperature with respect to the triple point temperature as in a corresponding states plot we find TIP4P/Ice compares very well with TIP4P/2005 and to experiment. Such observations allow us to infer that despite the different original purposes of these two models examined here, one can benefit from a vast number of reports regarding the behavior of transport coefficients for the TIP4P/2005 model and utilize them following the routine described in this paper.

Stokes–Einstein relation without hydrodynamic diameter in the TIP4P/Ice water model

“…Recently, extensive simulations of the water transport coefficients in a wide range of thermodynamic conditions using the TIP4P/Ice water model have been reported [24]. The TIP4P/Ice model was specifically designed to cope with water near the fluid-solid phase transition and solid-phase properties [25].…”

“…In Ref. [24] the self-diffusion and shear viscosity coefficients have been evaluated in liquid water in a temperature and pressure ranges from T = 245 K to T = 350 K and P = 0 MPa to P = 500 MPa, respectively. The transport coefficients tabulated in Ref.…”

“…The transport coefficients tabulated in Ref. [24] provide an excellent opportunity to examine the validity of the SE relation without the hydrodynamic diameter in the form of Eq. ( 2).…”

“…In Figure 1 [24] and plays the role of hydrodynamic diameter. The (green) shaded region is shown only for comparison with Fig.…”

Does supercooled water retain its universal nucleation behavior under shear at high pressure?

“…67 So, the discrepancy of higher viscosity for the TIP4P/Ice model arises due to the model limitations (a distinct melting point of ice I h and the triple point). 70 Nonetheless, the TIP4P/Ice model is chosen in this study due to its effectiveness in predicting the ice properties and studying nucleation and phase transition. 44…”