相关论文: Tuning the liquid-liquid transition by modulating …

We examine the behavior of the diffusion coefficient of the ST2 model of water over a broad region of the phase diagram via molecular dynamics simulations. The ST2 model has an accessible liquid-liquid transition between low-density and…

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…

We evaluate the free energy of the fluid and crystal phases for the ST2 potential [F.H. Stillinger and A. Rahman, J. Chem. Phys. 60, 1545 (1974)] with reaction field corrections for the long-range interactions. We estimate the phase…

In simulations of a water-like model (ST2) that exhibits a liquid-liquid phase transition, we test for the occurrence of a thermodynamic region in which the liquid can be modelled as a two-component mixture. We assign each molecule to one…

Thermodynamic properties of the ST2 model for supercooled liquid water exhibit anomalies similar to those observed in real water. A possible explanation of these anomalies is the existence of a metastable, liquid-liquid transition…

We use numerical simulation to examine the possibility of a reversible liquid-liquid transition in supercooled water and related systems. In particular, for two atomistic models of water, we have computed free energies as functions of…

We present a high-resolution computer simulation study of the equation of state of ST2 water, evaluating the liquid-state properties at 2718 state points, and precisely locating the liquid-liquid critical point (LLCP) occurring in this…

Liquid-liquid and liquid-vapor coexistence regions of various water models were determined by MC simulations of isotherms of density fluctuation restricted systems and by Gibbs ensemble MC simulations. All studied water models show multiple…

Achieving a coherent understanding of the many thermodynamic and dynamic anomalies of water is among the most important unsolved puzzles in physics, chemistry, and biology. One hypothesized explanation imagines the existence of a line of…

A recent experiment [K. H. Kim, et al., Science 370, 978 (2020)] showed that it may be possible to detect a liquid-liquid phase transition (LLPT) in supercooled water by subjecting high density amorphous ice (HDA) to ultrafast heating,…

We investigate a lattice-fluid model of water, defined on a three-dimensional body centered cubic lattice. Model molecules possess a tetrahedral symmetry, with four equivalent bonding arms, aiming to mimic the formation of hydrogen bonds.…

It has recently been shown that the TIP4P/Ice model of water can be studied numerically in metastable equilibrium at and below its liquid-liquid critical temperature. We report here simulations along a subcritical isotherm, for which two…

In equilibrium and supercooled liquids, polymorphism is manifested by thermodynamic regions defined in the phase diagram, which are predominantly of different short- and medium-range order (local structure). It is found that on the phase…

This paper extends our earlier studies of free energy functions of density and crystalline order parameters for models of supercooled water, which allows us to examine the possibility of two distinct metastable liquid phases [J. Chem. Phys.…

We carry out umbrella sampling Monte Carlo simulations to evaluate the free energy surface of the ST2 model of water as a function two order parameters, the density and a bond-orientational order parameter. We approximate the long-range…

When liquids are classified using Tg -scaled Arrhenius plots of relaxation times (or relative rates of entropy increase above Tg) across a "strong-fragile" spectrum of behaviors, the "strong" liquids have always appeared rather…

The supercooled state of bulk water is largely hidden by unavoidable crystallization, which creates an experimentally inaccessible temperature regime - a 'no man's land'. We address this and circumvent the crystallization problem by…

The striking anomalies in physical properties of supercooled water that were discovered in the 1960-70s, remain incompletely understood and so provide both a source of controversy amongst theoreticians, and a stimulus to experimentalists…

In this paper we present a new thermodynamically consistent phase transition model describing the evolution of a liquid substance, e.g., water, in a rigid container $\Omega$ when we freeze the container. Since the density $\varrho_{2}$ of…

Water's unique anomalies are vital in various applications and biological processes, yet the molecular mechanisms behind these anomalies remain debated, particularly in the metastable liquid phase under supercooling and stretching…