BACKGROUND: Although phenol is a key intermediate in the plastics and polycarbonate industry, it also toxic component that requires removal from dilute aqueous streams, potentially by liquid–liquid extraction (LLX). For LLX, cumene suggested as solvent already present processes industry. recovery of distillation, knowledge on vapor–liquid equilibrium (VLE) behavior important, combination with h...

A parametrization strategy for molecular models on the basis of force fields is proposed, which allows a rapid development of models for small molecules by using results from quantum mechanical (QM) ab initio calculations and thermodynamic data. The geometry of the molecular models is specified according to the atom positions determined by QM energy minimization. The electrostatic interactions ...

In this work, a more accurate prediction of liquid evaporation flux has been achieved. The statistical rate theory approach, which is recently introduced by Ward and Fang and exact estimation of vapor pressure in the layer adjacent to the liquid–vapor interface have  been used for prediction of this flux. Firstly, the existence of an equilibrium layer adjacent to the liquid-vapor interface ...

High pressure vapor-liquid equilibrium (VLE) of CO2-expanded organic solvents is investigated using Peng-Robinson-LCVM-UNIFAC equation of state. Bubble pressure of ten ternary mixtures is predicted using this mixing rule and correlations are developed based only on binary experimental data. Due to the lack of experimental data for liquid phase density in the literature, it was necessary to perf...

A precise experimental method for studying binary vapor-liquid equilibrium is to measure total pressure (P) as a function of the mole fraction in the liquid phase (2). The mole fraction in the vapor (y) is calculated from imthermal P-x experimental data using the Gibbs-Duhem equation. A similar procedure for adsorption is to measure total mass (m) of gas adsorbed as a function of the mole fract...

Thermodynamic consistency test of isothermal vapor-liquid equilibrium (VLE) data of various binary systems containing Carbon dioxide (CO2)/Room temperature ionic liquids (RTILs) have been investigated in wide ranges of pressures in each isotherm precisely. In this paper Generic van der Waals (GvdW) equation of state (EoS) coupled with modified van der Waals Berthelot mixing rule has ...

Transportation of natural gas extracted from subterranean reservoirs is subject to several risks introduced by the presence water. These can be mitigated through subsea dehydration, design which requires an accurate understanding thermodynamics these systems. Having previously investigated use mono-ethylene glycol as a dehydration agent, this research focusses on industry workhorse: tri-ethylen...

The identification of the correct thermodynamic states forming in supercritical mixing and combustion is an important area research engineering. When a multi-component mixture evolves at pressures that are higher than critical each individual component, real-gas (RG) equation state (EoS) must be used order to achieve superior accuracy predictions. However, this may not enough when complex non-l...

Recently, dimethyl ether (DME) has been paid much attention as a clean fuel. DME has many advantages as a substitute for liquefied petroleum gas (LPG). Sulfur oxides (SOx), and particulate matters (PM) are not produced at the combustion. Infrastructures and equipments for LPG can be used with slight improvements, because physical properties of DME are similar to those of light hydrocarbons, pro...

The reliable solution of nonlinear parameter estimation problems is an important computational problem in the modeling of vapor-liquid equilibrium (VLE). Conventional solution methods may not be reliable since they do not guarantee convergence to the global optimum sought in the parameter estimation problem. We demonstrate here a technique, based on interval analysis, that can solve the nonline...