相关论文: Melting points of water models: Current situation

The possible existence of a liquid-liquid critical point in deeply supercooled water has been a subject of debate in part due to the challenges associated with providing definitive experimental evidence. Pioneering work by Mishima and…

The structural, electronic, and spectroscopic properties of a high-pressure phase of methane hydrate (MH-III) are studied by first principles electronic structure calculations. A detailed analysis of the atomic positions suggests that {\it…

Sound speeds of pure fluid water are reported between 0.1 and 700 MPa, from 353 K down to the melting curves of the ice phases. The 2 sigma precision and accuracy of the new sound speed measurements are close to 0.02%, with an estimated…

At the Institute for Thermodynamics and Thermal Process Engineering (ITT) about 100 molecular models for pure substances have been developed so far. These models reproduce vapor pressure, saturated liquid density, and enthalpy of…

The hydrogen plasma is studied at temperatures T ~ 10^4 - 10^6 K using the free energy minimization method. A simple analytic free energy model is proposed which is accurate at densities up to 1 g/cc and yields convergent internal partition…

We perform molecular dynamics simulations of a well-known water model (the TIP5P pair potential) and a simple liquid model (a two-scale repulsive ramp potential) to compare the regions of anomalous behavior in their phase diagrams. We…

Series of molecular dynamics simulations for 2-propanol-water mixtures, as a function of temperature (between freezing and room temperature) and composition (xip= 0, 0.5, 0.1 and 0.2) have been performed for temperatures reported in the…

We present the results of a computer simulation study of thermodynamical properties of TIP4P water confined in a hydrophobic disordered matrix of soft spheres upon supercooling. The hydrogen bond network of water appears preserved in this…

We present the modeling results of deuterium fractionation of water ice, H2, and the primary deuterium isotopologues of H3+ adopting physical conditions associated with the star and planet formation process. We calculated the deuterium…

We examine ice crystal growth from water vapor at temperatures near the melting point, when surface premelting creates a quasiliquid layer at the solid/vapor interface. Recent ice growth measurements as a function of vapor supersaturation…

Supercooled water exhibits a breakdown of the Stokes-Einstein relation between the diffusion constant $D$ and the alpha relaxation time $\tau_{\alpha}$. For water simulated with the TIP5P and ST2 potentials, we find that the temperature of…

Effects of pressure and temperature on structural and thermodynamic properties of ice VII have been studied by using path-integral molecular dynamics (PIMD) simulations. Temperatures between 25 and 450 K, as well as pressures up to 12 GPa…

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…

One of water's unsolved puzzles is the question of what determines the lowest temperature to which it can be cooled before freezing to ice. The supercooled liquid has been probed experimentally to near the homogeneous nucleation temperature…

We present measurements of the growth rates of the principal facet surfaces of ice from water vapor as a function of supersaturation over the temperature range -2 C > T > -40 C. Our data are well described by a dislocation-free…

The process of formation for an ice crystal with elaborate, symmetrical patterns from the water vapor is usually complicated and the corresponding mechanism is still not clear. Here, we experimentally constructed the 3D tubular ice crystals…

Since Key Comparison CCT-K2, only few comparisons on realizations of cryogenic fixed points have been carried out, be they bilateral (three, of which one still pending) or multilateral (two trilateral). Since a forthcoming general follow-up…

The dynamics of a large number of liquids and polymers exhibit scaling properties characteristic of a simple repulsive inverse power law (IPL) potential, most notably the superpositioning of relaxation data as a function of the variable…

In this paper, the solubility of carbon dioxide (CO$_{2}$) in water along the isobar of 400 bar is determined by computer simulations using the well-known TIP4P/Ice force field for water and TraPPE model for CO$_{2}$. In particular, the…

Isotopically layered amorphous solid water films were used to measure the diffusivity of deeply supercooled liquid water near the glass transition. The films, composed of separate layers of oxygen 16 and oxygen 18 labeled water, were grown…