TY - JOUR
T1 - Second critical point in two realistic models of water
AU - Debenedetti, Pablo G.
AU - Sciortino, Francesco
AU - Zerze, Gül H.
N1 - Publisher Copyright:
© 2020 American Association for the Advancement of Science. All rights reserved.
PY - 2020/7/17
Y1 - 2020/7/17
N2 - The hypothesis that water has a second critical point at deeply supercooled conditions was formulated to provide a thermodynamically consistent interpretation of numerous experimental observations. A large body of work has been devoted to verifying or falsifying this hypothesis, but no unambiguous experimental proof has yet been found. Here, we use histogram reweighting and large-system scattering calculations to investigate computationally two molecular models of water, TIP4P/2005 and TIP4P/Ice, widely regarded to be among the most accurate classical force fields for this substance. We show that both models have a metastable liquid-liquid critical point at deeply supercooled conditions and that this critical point is consistent with the three-dimensional Ising universality class.
AB - The hypothesis that water has a second critical point at deeply supercooled conditions was formulated to provide a thermodynamically consistent interpretation of numerous experimental observations. A large body of work has been devoted to verifying or falsifying this hypothesis, but no unambiguous experimental proof has yet been found. Here, we use histogram reweighting and large-system scattering calculations to investigate computationally two molecular models of water, TIP4P/2005 and TIP4P/Ice, widely regarded to be among the most accurate classical force fields for this substance. We show that both models have a metastable liquid-liquid critical point at deeply supercooled conditions and that this critical point is consistent with the three-dimensional Ising universality class.
UR - http://www.scopus.com/inward/record.url?scp=85088155747&partnerID=8YFLogxK
UR - http://www.scopus.com/inward/citedby.url?scp=85088155747&partnerID=8YFLogxK
U2 - 10.1126/science.abb9796
DO - 10.1126/science.abb9796
M3 - Article
C2 - 32675369
AN - SCOPUS:85088155747
SN - 0036-8075
VL - 369
SP - 289
EP - 292
JO - Science
JF - Science
IS - 6501
ER -