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Study of the ST2 model of water close to the liquid-liquid critical point (Articolo in rivista)

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Study of the ST2 model of water close to the liquid-liquid critical point (Articolo in rivista) (literal)

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Francesco Sciortino (a); Ivan Saika-Voivod (b); Peter H. Poole (c) (2011)
Study of the ST2 model of water close to the liquid-liquid critical point
in PCCP. Physical chemistry chemical physics (Print)
(literal)

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a Dipartimento di Fisica, Università di Roma La Sapienza, Piazzale A. Moro 5, 00185 Roma, Italy b Department of Physics and Physical Oceanography, Memorial University of Newfoundland, St. John's, Newfoundland and Labrador, A1B 3X7, Canada c Department of Physics, St. Francis Xavier University, Antigonish, Nova Scotia B2G 2W5, Canada (literal)

Titolo

Study of the ST2 model of water close to the liquid-liquid critical point (literal)

Abstract

We perform successive umbrella sampling grand canonical Monte Carlo computer simulations of the original ST2 model of water in the vicinity of the proposed liquid-liquid critical point, at temperatures above and below the critical temperature. Our results support the previous work of Y. Liu, A. Z. Panagiotopoulos and P. G. Debenedetti [J. Chem. Phys., 2009, 131, 104508], who provided evidence for the existence and location of the critical point for ST2 using the Ewald method to evaluate the long-range forces. Our results therefore demonstrate the robustness of the evidence for critical behavior with respect to the treatment of the electrostatic interactions. In addition, we verify that the liquid is equilibrated at all densities on the Monte Carlo time scale of our simulations, and also that there is no indication of crystal formation during our runs. These findings demonstrate that the processes of liquid-state relaxation and crystal nucleation are well separated in time. Therefore, the bimodal shape of the density of states, and hence the critical point itself, is a purely liquid-state phenomenon that is distinct from the crystal-liquid transition. (literal)

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