RT Journal Article
T1 Self-diffusion and shear viscosity for the TIP4P/Ice water model
A1 Baran, Lukasz
A1 Rzysko, Wojciech
A1 González Mac-Dowell, Luis
AB 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.
PB American  Institute of Physics
SN 0021-9606
YR 2023
FD 2023
LK https://hdl.handle.net/20.500.14352/72952
UL https://hdl.handle.net/20.500.14352/72952
LA eng
NO Łukasz Baran, Wojciech Rżysko, Luis G. MacDowell; Self-diffusion and shear viscosity for the TIP4P/Ice water model. J. Chem. Phys. 14 February 2023; 158 (6): 064503. https://doi.org/10.1063/5.0134932
NO Ministerio de Ciencia, Innovación y Universidades (España)
DS Docta Complutense
RD 28 abr 2025