TY - JOUR
T1 - Low-temperature fluid-phase behavior of ST2 water
AU - Liu, Yang
AU - Panagiotopoulos, Athanassios Z.
AU - Debenedetti, Pablo G.
N1 - Funding Information:
PGD gratefully acknowledges the support of the National Science Foundation (Collaborative Research in Chemistry Grant No. CHE 0404699). Additional support was provided by the Princeton Center for Complex Materials (PCCM), a National Science Foundation funded Materials Research Science and Engineering Center, Award No. DMR-0819860.
PY - 2009
Y1 - 2009
N2 - We perform histogram-reweighting Monte Carlo simulations of the ST2 model of water in the grand-canonical ensemble in order to investigate its low-temperature fluid-phase behavior. Using Ewald summation treatment of long-range electrostatic interactions, we locate the critical point of the liquid-liquid transition at T=237±4 K, ρ =0.99±0.02 g/cc, P=167±24 MPa. Contrary to previous reports in the literature [Brovchenko, J. Chem. Phys. 118, 9473 (2003); Brovchenko, J. Chem. Phys. 123, 044515 (2005)], according to which there are three liquid-liquid transitions in ST2 with simple truncation of electrostatic interactions, and two in ST2 with reaction field treatment of long-range Coulombic forces, we find only one liquid-liquid transition. Our work points to the sensitivity of results to the proper treatment of electrostatic interactions, and to the introduction of artificial constraints that limit the magnitude of density fluctuations.
AB - We perform histogram-reweighting Monte Carlo simulations of the ST2 model of water in the grand-canonical ensemble in order to investigate its low-temperature fluid-phase behavior. Using Ewald summation treatment of long-range electrostatic interactions, we locate the critical point of the liquid-liquid transition at T=237±4 K, ρ =0.99±0.02 g/cc, P=167±24 MPa. Contrary to previous reports in the literature [Brovchenko, J. Chem. Phys. 118, 9473 (2003); Brovchenko, J. Chem. Phys. 123, 044515 (2005)], according to which there are three liquid-liquid transitions in ST2 with simple truncation of electrostatic interactions, and two in ST2 with reaction field treatment of long-range Coulombic forces, we find only one liquid-liquid transition. Our work points to the sensitivity of results to the proper treatment of electrostatic interactions, and to the introduction of artificial constraints that limit the magnitude of density fluctuations.
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U2 - 10.1063/1.3229892
DO - 10.1063/1.3229892
M3 - Article
AN - SCOPUS:70349290804
SN - 0021-9606
VL - 131
JO - Journal of Chemical Physics
JF - Journal of Chemical Physics
IS - 10
M1 - 104508
ER -