In this work, the shear viscosity at ambient conditions of several water models (SPC/E, TIP4P, TIP5P, and TIP4P/2005) is evaluated using the Green–Kubo formalism. The performance of TIP4P/2005 is excellent, that of SPC/E and TIP5P is more or less acceptable, whereas TIP4P and especially TIP3P give a poor agreement with experiment. Further calculations have been carried out for TIP4P/2005 to provide a wider assessment of its performance. In accordance with experimental data, TIP4P/2005 predicts a minimum in the shear viscosity for the 273 K isotherm, a shift in the minimum toward lower pressures at 298 K, and its disappearance at 373 K.
REFERENCES
1.
B.
Guillot
, J. Mol. Liq.
101
, 219
(2002
).2.
H. J. C.
Berendsen
, J. R.
Grigera
, and T. P.
Straatsma
, J. Phys. Chem.
91
, 6269
(1987
).3.
W. L.
Jorgensen
, J.
Chandrasekhar
, J. D.
Madura
, R. W.
Impey
, and M. L.
Klein
, J. Chem. Phys.
79
, 926
(1983
).4.
M. W.
Mahoney
and W. L.
Jorgensen
, J. Chem. Phys.
112
, 8910
(2000
).5.
E.
Sanz
, C.
Vega
, J. L. F.
Abascal
, and L. G.
MacDowell
, Phys. Rev. Lett.
92
, 255701
(2004
).6.
J. L. F.
Abascal
, E.
Sanz
, R.
García Fernández
, and C.
Vega
, J. Chem. Phys.
122
, 234511
(2005
).7.
J. L. F.
Abascal
and C.
Vega
, J. Chem. Phys.
123
, 234505
(2005
).8.
C.
Vega
, J. L. F.
Abascal
, and I.
Nezbeda
, J. Chem. Phys.
125
, 034503
(2006
).9.
C.
Vega
and E.
de Miguel
, J. Chem. Phys.
126
, 154707
(2007
).10.
H. L.
Pi
, J. L.
Aragones
, C.
Vega
, E. G.
Noya
, J. L. F.
Abascal
, M. A.
Gonzalez
, and C.
McBride
, Mol. Phys.
107
, 365
(2009
).11.
C.
Vega
, J. L. F.
Abascal
, M. M.
Conde
, and J. L.
Aragones
, Faraday Discuss.
141
, 251
(2009
).12.
K. E.
Bett
and J. B.
Cappi
, Nature (London)
207
, 620
(1965
).13.
S.
Balasubramanian
, C. J.
Mundy
, and M. L.
Klein
, J. Chem. Phys.
105
, 11190
(1996
).14.
G. -J.
Guo
and Y. -G.
Zhang
, Mol. Phys.
99
, 283
(2001
).15.
B.
Hess
, J. Chem. Phys.
116
, 209
(2002
).16.
Y. J.
Wu
, H. L.
Tepper
, and G. A.
Voth
, J. Chem. Phys.
124
, 024503
(2006
).17.
T.
Chen
, B.
Smit
, and A. T.
Bell
, J. Chem. Phys.
131
, 246101
(2009
).18.
E.
Wensink
, A.
Hoffmann
, P.
van Maaren
, and D.
van der Spoel
, J. Chem. Phys.
119
, 7308
(2003
).19.
D.
Alfè
and M. J.
Gillan
, Phys. Rev. Lett.
81
, 5161
(1998
).20.
D.
van der Spoel
, E.
Lindahl
, B.
Hess
, G.
Groenhof
, A. E.
Mark
, and H. J. C.
Berendsen
, J. Comput. Chem.
26
, 1701
(2005
).21.
S.
Nosé
, Mol. Phys.
52
, 255
(1984
).22.
W. G.
Hoover
, Phys. Rev. A
31
, 1695
(1985
).23.
U.
Essmann
, L.
Perera
, M. L.
Berkowitz
, T. A.
Darden
, H.
Lee
, and L.
Pedersen
, J. Chem. Phys.
103
, 8577
(1995
).24.
See supplementary material at http://dx.doi.org/10.1063/1.3330544 for other simulation details and numerical values of the viscosity.
25.
J.
Vrabec
, personal communication.26.
K. R.
Harris
and L. A.
Woolf
, J. Chem. Eng. Data
49
, 1064
(2004
).© 2010 American Institute of Physics.
2010
American Institute of Physics
You do not currently have access to this content.
