相关论文: Computer simulations of liquid silica: equation of…
A novel liquid-liquid phase transition has been proposed and investigated in a wide variety of pure substances recently, including water, silica and silicon. From computer simulations using the Stillinger-Weber classical empirical…
First principles molecular dynamics simulations reveal a liquid-liquid phase transition in supercooled elemental silicon. Two phases coexist below $T_c\approx 1232K$. The low density phase is nearly tetra-coordinated, with a pseudogap at…
We present a review on the study of metastable silicon, primarily focusing mainly on the aspects of liquid-liquid transition, critical point and phase behaviour, structural and dynamic properties of liquid phase as well as crystal…
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…
We evaluate the phase diagram of the ``BKS'' potential [Van Beest, Kramer and van Santen, Phys. Rev. Lett. 64, 1955 (1990)], a model of silica widely used in molecular dynamics (MD) simulations. We conduct MD simulations of the liquid, and…
The existence of a phase transition between two distinct liquid phases in single-component network-forming liquids (e.g., water, silica, silicon) has elicited considerable scientific interest. The challenge, both for experiments and…
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…
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…
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 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…
Some uncertainties are discussed on the high-temperature phase boundaries and critical point parameters for gas-liquid phase transition in silica (SiO2). The thermal and caloric phase diagrams are compared and examined as being predicted by…
Remaining within the pure hydrodynamic approach, we formulate a self-consistent model for simulating the dynamic behavior of matter passing through metastable states in the two-phase liquid-vapor region of the phase diagram. The model is…
Recent experimental and theoretical results have shown the existence of a liquid-liquid phase transition in isotropic systems, such as biological solutions and colloids, whose interaction can be represented via an effective potential with a…
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 study the static and dynamic properties of liquid silica over a wide range of temperature T and density using computer simulations. The results reveal a change in the potential energy landscape as T decreases that underlies a transition…
We construct a phase field model including hydrodynamics and elasticity in one-component systems. It can be used to investigate solid-liquid and liquid-liquid phase transitions. Upon first-order phase transition, a velocity field is induced…
We perform density functional molecular dynamics simulations of liquid and solid MgSiO3 in the pressure range of 120-1600 GPa and for temperatures up to 20000 K in order to provide new insight into the nature of the liquid-liquid phase…
A roughly constant temperature over a wide range of densities is maintained in molecular clouds through radiative heating and cooling. An isothermal equation of state is therefore frequently employed in molecular cloud simulations. However,…
We have developed a scaled parametric equation of state to describe and predict thermodynamic properties of supercooled water. The equation of state, built on the growing evidence that the critical point of supercooled liquid-liquid water…
We apply to a liquid of linear molecules the semischematic mode-coupling model, previously introduced to describe the center of mass (COM) slow dynamics of a network-forming molecular liquid. We compare the theoretical predictions and…