By using the direct coexistence method, we have calculated the melting points of ice Ih at normal pressure for three recently proposed water models, namely, TIP3P-FB, TIP4P-FB, and TIP4P-D. We obtained Tm = 216 K for TIP3P-FB, Tm = 242 K for TIP4P-FB, and Tm = 247 K for TIP4P-D. We revisited the melting point of TIP4P/2005 and TIP5P obtaining Tm = 250 and 274 K, respectively. We summarize the current situation of the melting point of ice Ih for a number of water models and conclude that no model is yet able to simultaneously reproduce the melting temperature of ice Ih and the temperature of the maximum in density at room pressure. This probably points toward our both still incomplete knowledge of the potential energy surface of water and the necessity of incorporating nuclear quantum effects to describe both properties simultaneously.
REFERENCES
1.
W. L.
Jorgensen
, J.
Chandrasekhar
, J. D.
Madura
, R. W.
Impey
, and M. L.
Klein
, J. Chem. Phys.
79
, 926
(1983
).2.
H. J. C.
Berendsen
, J. P. M.
Postma
, W. F.
Van Gunsteren
, and J.
Hermans
, Intermolecular Forces
(Reidel
, Dordrecht
, 1981
), pp. 331
–342
.3.
H. J. C.
Berendsen
, J. R.
Grigera
, and T. P.
Straatsma
, J. Phys. Chem.
91
, 6269
(1987
).4.
J. D.
Bernal
and R. H.
Fowler
, J. Chem. Phys.
1
, 515
(1933
).5.
M. W.
Mahoney
and W. L.
Jorgensen
, J. Chem. Phys.
115
, 10758
(2001
).6.
F. H.
Stillinger
and A.
Rahman
, J. Chem. Phys.
60
, 1545
(1974
).7.
H. W.
Horn
, W. C.
Swope
, J. W.
Pitera
, J. D.
Madura
, T. J.
Dick
, G. L.
Hura
, and T.
Head-Gordon
, J. Chem. Phys.
120
, 9665
(2004
).8.
J. L. F.
Abascal
and C.
Vega
, J. Chem. Phys.
123
, 234505
(2005
).9.
S.
Izadi
and A. V.
Onufriev
, J. Chem. Phys.
145
, 074501
(2016
).10.
L.-P.
Wang
, T. J.
Martinez
, and V. S.
Pande
, J. Phys. Chem. Lett.
5
, 1885
(2014
).11.
R.
Fuentes-Azcatl
and J.
Alejandre
, J. Phys. Chem. B
118
, 1263
(2014
).12.
S.
Piana
, A. G.
Donchev
, P.
Robustelli
, and D. E.
Shaw
, J. Phys. Chem. B
119
, 5113
(2015
).13.
S.
Izadi
, R.
Anandakrishnan
, and A. V.
Onufriev
, J. Phys. Chem. Lett.
5
, 3863
(2014
).14.
C.
Vega
, Mol. Phys.
113
, 1145
(2015
).15.
P. T.
Kiss
and A.
Baranyai
, J. Chem. Phys.
138
, 204507
(2013
).16.
L.-P.
Wang
, T.
Head-Gordon
, J. W.
Ponder
, P.
Ren
, J. D.
Chodera
, P. K.
Eastman
, T. J.
Martinez
, and V. S.
Pande
, J. Phys. Chem. B
117
, 9956
(2013
).17.
S. K.
Reddy
, S. C.
Straight
, P.
Bajaj
, C.
Huy Pham
, M.
Riera
, D. R.
Moberg
, M. A.
Morales
, C.
Knight
, A. W.
Götz
, and F.
Paesani
, J. Chem. Phys.
145
, 194504
(2016
).18.
H.
Jiang
, O. A.
Moultos
, I. G.
Economou
, and A. Z.
Panagiotopoulos
, J. Phys. Chem. B
120
, 12358
(2016
).19.
R.
García Fernández
, J. L. F.
Abascal
, and C.
Vega
, J. Chem. Phys.
124
, 144506
(2006
).20.
C.
Vega
, E.
Sanz
, and J. L. F.
Abascal
, J. Chem. Phys.
122
, 114507
(2005
).21.
Y.
Xiong
, P. S.
Shabane
, and A. V.
Onufriev
, ACS Omega
5
, 25087
(2020
).22.
P. T.
Kiss
and A.
Baranyai
, J.Chem.Phys.
137
, 084506
(2012
).23.
V.
Buch
, P.
Sandler
, and J.
Sadlej
, J. Phys. Chem. B
102
, 8641
(1998
).24.
D.
van der Spoel
, E.
Lindahl
, B.
Hess
, G.
Groenhof
, A. E.
Mark
, and H. J. C.
Berendsen
, J. Comput. Chem.
26
, 1701
(2005
).25.
W. G.
Hoover
, Phys. Rev. A
31
, 1695
(1985
).26.
M.
Parrinello
and A.
Rahman
, J. Appl. Phys.
52
, 7182
(1981
).27.
U.
Essmann
, L.
Perera
, M. L.
Berkowitz
, T.
Darden
, H.
Lee
, and L. G.
Pedersen
, J. Chem. Phys.
103
, 8577
(1995
).28.
B.
Hess
, J. Chem. Theory Comput.
4
, 116
(2008
).29.
M. M.
Conde
, M.
Rovere
, and P.
Gallo
, J. Chem. Phys.
147
, 244506
(2017
).30.
C.
Vega
, J. L. F.
Abascal
, M. M.
Conde
, and J. L.
Aragones
, Faraday Discuss.
141
, 251
(2009
).31.
V.
Molinero
and E. B.
Moore
, J. Phys. Chem. B
113
, 4008
(2009
).32.
H.
Nada
, J. Chem. Phys.
145
, 244706
(2016
).33.
J. L. F.
Abascal
, E.
Sanz
, R.
García Fernández
, and C.
Vega
, J. Chem. Phys.
122
, 234511
(2005
).34.
J. L. F.
Abascal
and C.
Vega
, J. Phys. Chem. C
111
, 15811
(2007
).35.
C.
Vega
and J. L. F.
Abascal
, J. Chem. Phys.
123
, 144504
(2005
).36.
R.
Fuentes-Azcatl
, N.
Mendoza
, and J.
Alejandre
, Physica A
420
, 116
(2015
).37.
Y.
Koyama
, H.
Tanaka
, G.
Gao
, and X. C.
Zeng
, J. Chem. Phys.
121
, 7926
(2004
).38.
B. F.
Nicholson
, P.
Clancy
, and S. W.
Rick
, J. Cryst. Growth
293
, 78
(2006
).39.
S. W.
Rick
, J. Chem. Phys.
114
, 2276
(2001
).40.
H. L.
Pi
, J. L.
Aragonés
, C.
Vega
, E. G.
Noya
, J. L. F.
Abascal
, M. A.
González
, and C.
McBride
, Mol. Phys.
107
, 365
(2009
).41.
M.
Lísal
, J.
Kolafa
, and I.
Nezbeda
, J. Chem. Phys.
117
, 8892
(2002
).42.
S. W.
Rick
, J. Chem. Phys.
120
, 6085
(2004
).43.
F.
Smallenburg
, P. H.
Poole
, and F.
Sciortino
, Mol. Phys.
113
, 2791
(2015
).44.
P. H.
Poole
, I.
Saika-Voivod
, and F.
Sciortino
, J. Phys.: Condens. Matter
17
, L431
(2005
).45.
H.
Chan
, M. J.
Cherukara
, B.
Narayanan
, T. D.
Loeffler
, C.
Benmore
, S. K.
Gray
, and S. K.
Sankaranarayanan
, Nat. Commun.
10
, 379
(2019
).46.
T. E.
Gartner
, K. M.
Hunter
, E.
Lambros
, A.
Caruso
, M.
Riera
, G. R.
Medders
, A. Z.
Panagiotopoulos
, P. G.
Debenedetti
, and F.
Paesani
, J. Phys. Chem. Lett.
13
, 3652
(2022
).47.
C.
McBride
, J. L.
Aragones
, E. G.
Noya
, and C.
Vega
, Phys. Chem. Chem. Phys.
14
, 15199
(2012
).48.
M.
Ceriotti
, W.
Fang
, P. G.
Kusalik
, R. H.
McKenzie
, A.
Michaelides
, M. A.
Morales
, and T. E.
Markland
, Chem. Rev.
116
, 7529
(2016
).49.
B.
Guillot
, J. Mol. Liq.
101
, 219
(2002
).© 2022 Author(s). Published under an exclusive license by AIP Publishing.
2022
Author(s)
You do not currently have access to this content.
