The global phase diagram ~i.e., vapor–liquid and fluid–solid equilibrium! of two-center Lennard-Jones ~2CLJ! model molecules of bond length L5s has been determined by computer simulation. The vapor–liquid equilibrium conditions are obtained using the Gibbs ensemble Monte Carlo method and by performing isobaric-isothermal NPT calculations at zero pressure. In the case of the solid phase, two clo...

We study surface nanobubbles using molecular dynamics simulation of ternary (gas, liquid, solid) systems of Lennard-Jones fluids. They form for a sufficiently low gas solubility in the liquid, i.e., for a large relative gas concentration. For a strong enough gas-solid attraction, the surface nanobubble is sitting on a gas layer, which forms in between the liquid and the solid. This gas layer is...

Aiming at identify the shortcomings of the available models for the description of the solid phase non-ideality, new solid liquid equilibrium data for multicomponent hydrocarbon systems was measured. The Predictive UNIQUAC and Wilson models for the description of the solid p d s m ©

Structural correlations at a liquid-solid interface were explored with molecular dynamics simulations of a model aluminium system using the Ercolessi-Adams potential and up to 4320 atoms. Substrate atoms were pinned to their equilibrium crystalline positions while liquid atoms were free to move. The density profile at the interface was investigated for different substrate crystallographic orien...

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 have demonstrated a substantial nucleation barrier on the basal surface at these temperatures, from which a molecular step energy can be extracted using class...

A unified thermodynamic description of moving non-equilibrium interfaces is developed for both solid/solid and solid/liquid transformations. The theory applicable to concentrated multicomponent alloys where diffusion possible in phases or just the parent phase, energy dissipated due solute drag. To be consistent with dissipation, we find that drag affects velocity interface distribution coeffic...

We have observed large-amplitude strain waves following a rapid change in density of InSb due to nonthermal melting. The strain has been measured in real time via time-resolved x-ray diffraction, with a temporal resolution better than 2 ps. The change from the solid to liquid density of the surface layer launches a high-amplitude strain wave into the crystalline material below. This induces an ...