TY - JOUR
T1 - The shear viscosities of common water models by non-equilibrium molecular dynamics simulations
AU - Song, Yanmei
AU - Dai, Lenore
N1 - Funding Information:
We thank the Arizona State University Fulton High-Performance Computing Initiative (HPCI) for providing the computational resources. We are also grateful to the financial support from the National Science Foundation 0922277.
PY - 2010/6
Y1 - 2010/6
N2 - We have performed non-equilibrium molecular dynamics simulations to simulate the shear viscosity of five commonly used water models, SPC, SPC/E, TIP3P, TIP4P and TIP5P, using the periodic perturbation method. By comparing the computed viscosities of the water models, we find that the viscosities of SPC/E and TIP5P are in better agreement with the experimental value than the others. Furthermore, we have systematically investigated the effects of system size, acceleration amplitude, electrostatic treatment and cut-off length on the viscosities of the SPC/E and TIP5P models. Finally, by simulating the viscosity of water as a function of temperature, our work suggests that the SPC/E and TIP5P models reasonably reproduce the water viscosity vs. temperature experimental profile from 283 to 373K at 1bar, although SPC/E gives a better viscosity at high temperatures and TIP5P reproduces closer viscosity values at low temperatures.
AB - We have performed non-equilibrium molecular dynamics simulations to simulate the shear viscosity of five commonly used water models, SPC, SPC/E, TIP3P, TIP4P and TIP5P, using the periodic perturbation method. By comparing the computed viscosities of the water models, we find that the viscosities of SPC/E and TIP5P are in better agreement with the experimental value than the others. Furthermore, we have systematically investigated the effects of system size, acceleration amplitude, electrostatic treatment and cut-off length on the viscosities of the SPC/E and TIP5P models. Finally, by simulating the viscosity of water as a function of temperature, our work suggests that the SPC/E and TIP5P models reasonably reproduce the water viscosity vs. temperature experimental profile from 283 to 373K at 1bar, although SPC/E gives a better viscosity at high temperatures and TIP5P reproduces closer viscosity values at low temperatures.
KW - non-equilibrium molecular dynamics simulation
KW - shear viscosity
KW - water models
UR - http://www.scopus.com/inward/record.url?scp=77955455917&partnerID=8YFLogxK
UR - http://www.scopus.com/inward/citedby.url?scp=77955455917&partnerID=8YFLogxK
U2 - 10.1080/08927021003720553
DO - 10.1080/08927021003720553
M3 - Article
AN - SCOPUS:77955455917
SN - 0892-7022
VL - 36
SP - 560
EP - 567
JO - Molecular Simulation
JF - Molecular Simulation
IS - 7-8
ER -