We present a simple model for an associating liquid in which polymorphism and density anomaly are connected. Our model combines a two dimensional lattice gas with particles interacting through a soft core potential and orientational degrees of freedom represented through thermal "ice variables." The competition between the directional attractive forces and the soft core potential leads to a pha...

the density (d), speed of sound (u) and electrolytic conductivity (λ) for systems containing acetaminophen, ionic liquid {1-octyl-3-methyl imidazolium bromide, [omim] br} and water have been measured at t = 293.15-308.15 k. the measured data have been applied to calculate, standard partial molar volume ( ), hepler’s constant , apparent molar isentropic compressibility (kφ), transfer volume ( ),...

A semi-empirical equation of state has been studied for modelling vapour-liquid data of pure substances. The specific molecular based equation of state is employed here as basis because of its mathematical simplicity. The semi-empirical extension has been accomplished to real fluids by correlating the density dependence of the attraction term to vapour liquid data of a reference fluid. The resu...

first principle calculations were performed using density functional theory within the local spin density approximation (lsda) to understand the electronic properties of au(100)+tbt system and compare the results with au(100) and bulk au properties. band structure, the total dos and charge density for these materials are calculated. we found that the homo for au(100)+tbt becomes broader than au...

Liquid–liquid interfaces and nucleation in partially miscible Lennard–Jones ~LJ! mixtures are considered using density functional theory. We present phase diagrams, interfacial liquid–vapor and liquid–liquid profiles, and gas–liquid as well as liquid–liquid surface tensions for two types of mixtures having different mixing rules for the LJ energy parameter. A simple local density approximation ...

Waste Low density polyethylenes (LDPE) represent a source of energy and valuablechemicals, were pyrolysed catalytically in a batch reactor under atmospheric pressure. Calciumcarbide was used as a catalyst to explore its effect on pyrolysis product distribution. The effect oftemperature, amount of catalyst and time on the yields of the pyrolysed products wasinvestigated. The effect of catalyst o...

in this study, gas evolution in a vertical electrochemical cell is investigated numerically with a modified two-fluid model. the mathematical model involves solution of separate transport equation for the gas and liquid phases with an allowance to inter-phase transfer of mass and momentum. the governing equations are discreted via the finite volume technique and then are solved by the simple al...

The effective shear and bulk viscosity, as well as dynamic viscosity, describe the rheological properties of the ceramic body during the liquid phase sintering process. The rheological parameters depend on the physical and thermo-mechanical characteristics of the material such as relative density, temperature, grain size, diffusion coefficient, and activation energy. Thermal behavior of the cer...

Density functional approach was used to study the isotropic- nematic (I-N) transition and calculate the values of freezing parameters of the Gay- Berne liquid crystal model. New direct and pair correlation functions of a molecular fluid with Gay- Berne pair potential were used. These new functions were used in density functional theory as input to calculate the isotropic- nematic transition den...