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

Unlike other unusual materials whose bonds contract under compression, the O:H nonbond undergoes contraction and the H-O bond elongation towards O:H and H-O length symmetry in water and ice. The energy drop of the H-O bond dictates the…

High resolution spectra of Comet 8P/Tuttle were obtained in the frequency range 3440.6-3462.6 cm-1 on 3 January 2008 UT using CGS4 with echelle grating on UKIRT. In addition to recording strong solar pumped fluorescent (SPF) lines of H2O,…

In laboratory experiments we observe that ice particles (\leq100 \mu m) entrained in a low pressure atmosphere (~1 mbar) get trapped by temperature gradients between three reservoirs at different tempertature. Confining elements are a…

We performed first-principles molecular dynamics calculations for lithium using the projector augmented waves method and the generalized gradient approximation as exchange-correlation energy. The melting curve of lithium was computed using…

We explored the composition dependence of a rather comprehensive set of properties of liquid water-ethanol mixtures by using the isobaric-isothermal molecular dynamics computer simulations. The united atom non-polarizable model from the…

Thermal corrections have an important effect on moduli stabilization leading to the existence of a maximal temperature, beyond which the compact dimensions decompactify. In this note, we discuss generality of our earlier analysis and apply…

Integrated tempering sampling (ITS) method is an approach to enhance the sampling over a broad range of energies and temperatures in computer simulations. In this paper, a new version of integrated tempering sampling method is proposed. In…

Radiative cooling is an important ingredient in hydrodynamical models involving evolution of high temperature plasmas. Unfortunately, calculating an accurate cooling coefficient generally requires the solution of over a hundred differential…

Water is an associated liquid in which the main intermolecular interaction is the hydrogen bond (HB) which is limited to four per atom, independently of the number of neighbours. We have considered a hydrogen bond net superposed on Bernal's…

Cooling of particles to mK-temperatures is essential for a variety of experiments with trapped charged particles. However, many species of interest lack suitable electronic transitions for direct laser cooling. We study theoretically the…

The hydrogen-bonded structure of methanol-water mixtures is investigated over the entire alcohol concentration range (from $x_{\mathrm{Methanol}}=$ 0.1 to 1.0) at several temperatures, from 300 K down to the freezing point of the given…

Motivated by the very low diffusivity recently found in ab initio simulations of liquid water, we have studied its dependence with temperature, system size, and duration of the simulations. We use ab initio molecular dynamics (AIMD),…

This paper is dedicated to the solidification of a water drop impacting a cold solid surface. In a first part, we establish a 1D solidification model, derived from the Stefan problem, that aims at predicting the freezing dynamic of a liquid…

We report the temperature, pressure and composition dependence of some basic properties of model liquid water-methanol mixtures. For this purpose the isobaric-isothermal molecular dynamics computer simulations are employed. Our principal…

Previous research has indicated the possible existence of a liquid-liquid critical point (LLCP) in models of silica at high pressure. To clarify this interesting question we run extended molecular dynamics simulations of two different…

Liquid water is one of the most studied substances, yet many of its properties are difficult to rationalize. The uniqueness of water is rooted in the dynamic network of hydrogen-bonded molecules with relaxation time constants of about one…

In this article we investigate through molecular dynamics simulations the diffusion behavior of the TIP4P/2005 water when confined in pristine and deformed carbon nanotubes (armchair and zigzag). To analyze different diffusive mechanisms,…

The phase diagram of ice Ih, II, and III is studied by a quasi-harmonic approximation. The results of this approach are compared to phase diagrams previously derived by thermodynamic integration using path integral and classical…

First principles calculations based on density functional theory, with generalised gradient corrections and ultrasoft pseudopotentials, have been used to simulate solid and liquid aluminium in direct coexistence at zero pressure.…

In this paper we study the reheating constraints on inflationary models considering perturbatively decaying inflaton. Important difference with the existing analysis is the inclusion of explicit decaying dynamics of inflaton during…