相关论文: Phase equilibrium of liquid water and hexagonal ic…
We derive a phase diagram for amorphous solids and liquid supercooled water and explain why the amorphous solids of water exist in several different forms. Application of large-deviation theory allows us to prepare such phases in computer…
Our knowledge about the physical processes determining the activity of comets were mainly influenced by several extremely successful space missions, the predictions of theoretical models and the results of laboratory experiments. However,…
We investigate the structural similarities between liquid water and 53 ices, including 20 knowncrystalline phases. We base such similarity comparison on the local environments that consist of atoms within a certain cutoff radius of a…
Hydrodynamic description requires a local thermodynamic equilibrium of the system under study but an approximate hydrodynamic behaviour is already manifested when a momentum distribution of liquid components is not of equilibrium form but…
We present a semi-analytical free-energy model aimed at characterizing the thermodynamic properties of dense fluid helium, from the low-density atomic phase to the high-density fully ionized regime. The model is based on a free-energy…
We report a systematic molecular dynamics study of the isochoric equilibration of hard-sphere fluids in their metastable regime close to the glass transition. The thermalization process starts with the system prepared in a non-equilibrium…
The properties of the interface between solid and melt are key to solidification and melting, as the interfacial free energy introduces a kinetic barrier to phase transitions. This makes solidification happen below the melting temperature,…
Hypothesis A prototypical modelling approach is required for a full characterisation of the static and equilibrium dynamical properties of confined ionic liquids (ILs), in order to gain predictive power of properties that are difficult to…
The model Tip4p/{\epsilon} for water is tested for the presence of thermodynamic and dy- namic anomalies. Molecular dynamic simulations for this model were performed and we show that for this system the density versus temperature at…
A phase-field model for three-phase flows is established by combining the Navier-Stokes (NS) and the energy equations, with the Allen-Cahn (AC) and Cahn-Hilliard (CH) equations and is demonstrated analytically to satisfy the energy…
Phase separation is a fairly common physical phenomenon with examples including the formation of water droplets from humid air (fog, rain), the separation of a crystalline structure from an isotropic material such as a liquid or even the…
Ion exchange processes between an ion reservoir and a solid matrix are modeled under the assumption that near interface volumes reach equilibrium in a much faster time than the overall ion exchange process time while, in the bulk of the…
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,…
Isosbestic (equal absorption) points in the IR and NIR spectra of liquid water are a well known feature and they witness the existence of two populations of oscillators in the probed system. Despite it is a well known experimental fact, in…
The equilibrium phase diagram of a 1:1 symmetrical mixture composed of oppositely charged colloids is calculated using Monte Carlo simulations. We model the system by the DLVO effective interaction potential. The phase diagram is similar to…
Ice Ih, the most stable phase of water at ambient pressure, is a stacking of the honeycomb network of water molecules H2O. What if one layer of ice is exfoliated and confined to a two-dimensional (2D) sheet? Martyite Zn3(V2O7)(OH)2 2H2O, a…
Water (H2O) ice is ubiquitous component of the universe, having been detected in a variety of interstellar and Solar System environments where radiation plays an important role in its physico-chemical transformations. Although the radiation…
We use molecular simulation to compute the thermodynamic properties of 7 rigid models for water (SPC/E, TIP3P, TIP4P, TIP4P/2005, TIP4P/Ew, TIP5P, OPC) over a wide range of temperature and pressure. Carrying out Expanded Wang-Landau…
The configurational entropy of ice is calculated by thermodynamic integration from high to low temperatures. We use Monte Carlo simulations with a simple energy model which reproduces the Bernal-Fowler ice rules. This procedure is found to…
Three properties of the dielectric relaxation in ultra-pure single crystalline H$_{2}$O ice Ih were probed at temperatures between 80-250 K; the thermally stimulated depolarization current, static electrical conductivity, and dielectric…