Structure of inhomogeneous attractive and repulsive hard-core Yukawa fluid: Grand canonical Monte Carlo simulation and density functional theory study

Article Abstract:

Grand canonical ensemble Monte Carlo simulation and a density functional theory (DFT) were used to investigate the structures of attractive and repulsive hard-core Yukawa (HCY) fluids near a wall as well as the radical distribution function of the bulk hard core Yukawa fluids. Comparisons with the results from the Monte Carlo simulations show that the density functional theory provides accurate density profiles for both attractive and repulsive for attractive HCY fluid near a wall.

Fluid dynamics, Radicals (Chemistry), Density functionals, Density functional theory

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Dielectric constant and density dependence of the structure of supercritical carbon dioxide using a new modified empirical potential model: A Monte Carlo simulation study

Article Abstract:

Two modified versions of the Elementary Physical Model (EPM) for supercritical carbon dioxide is proposed and their validities are affirmed by computing the thermodynamic properties and dielectric constant up to 910 kg/m(super 3) with use of canonical ensemble Monte Carlo simulation. As the distance between two molecules increases, the preferred orientations disappear quickly and all the results are in good agreement with the prior ab initio calculation.

Thermodynamics

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Monte Carlo simulation of formic acid dimerization in a carbon dioxide solvent

Article Abstract:

The dimerization of formic acid molecules solvated in subcritical and supercritical carbondioxide in the two-phase region is quantified by Monte Carlo simulations. The results suggest that formic acid predominantly forms cyclic dimers at the conditions studied, instead of chain like configurations observed in the neat liquid phase.

All Other Basic Organic Chemical Manufacturing, Industrial organic chemicals, not elsewhere classified, Formic Acid

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