The phase diagram of the Gay–Berne model with anisotropy parameters k53, k855 has been evaluated by means of computer simulations. For a number of temperatures, NPT simulations were performed for the solid phase leading to the determination of the free energy of the solid at a reference density. Using the equation of state and free energies of the isotropic and nematic phases available in the e...

Three-phase equilibrium in argon was obtained based on the thermodynamics of a perfect solid and a perfect liquid (v2). The equation of state (EOS) for a perfect solid was obtained from our previous study of a pure substance using spherical molecules. The EOS for a perfect liquid is a van der Waals EOS with the Carnahan-Starling repulsion term to explain 3-phase equilibrium. The Lennard-Jones p...

At the present paper, an analytical method based on temperature controlled solid-liquid extraction (TC-SLE) utilizing a synthesized ionic liquid, (N-butylpyridinium hexafluorophosphate, [BPy]PF₆), as solid solvent and phenanthroline (PT) as an extractant was developed to determine micro levels of Fe(2+) in tea by PT spectrophotometry. TC-SLE was carried out in two continuous steps: Fe(2+) can b...

We discuss the growth process of a crystalline phase out of a metastable over-compressed liquid that is brought into contact with a crystalline substrate. The process is modeled by means of molecular dynamics. The particles interact via the Lennard-Jones potential and their motion is locally thermalized by Langevin dynamics. We characterize the relaxation process of the solid-liquid interface, ...

A predictive version of the UNIQUAC model is proposed for the description of the nonideality of paraffinic solid solutions. With this model, and using only pure component properties, is possible to adequately predict the phase behavior of complex hydrocarbon mixtures. Both liquid and solid phase compositions as well as the fraction of crystals in a partly frozen solution show a good agreement w...

The solid?liquid phase equilibria (SLE) and densities of H2O?NaCl? ?MnCl2?Mn(H2PO2)2 quaternary system H2O?NaCl?MnCl2 H2O? ternary systems were investigated at 323.15 K by the isothermal solution saturation method. analyses liquid solid phases used to determine composition using Schreinemakers graphic contain one invariant point, two curves crystallization regions. In system, there is three are...

In this paper, the Lennard -Jones potential is applied to molecules of liquid argon as well as its vapor and platinum as solid surface in order to perform a non-equilibrium molecular dynamics simulation to study the microscopic aspects of liquid-vapor-solid interactions. The channel is periodic in x and y directions and along z direction it is bounded by atomic walls. It was found that density ...