scholarly journals Correlation and prediction of solubility of hydrogen in alkenes and its dissolution properties

2021 ◽  
Author(s):  
Mohammad Jamali ◽  
Amir Abbas Izadpanah ◽  
Masoud Mofarahi
Keyword(s):  
Equation Of State ◽  
Binary Interaction ◽  
Absolute Deviation ◽  
Dissolution Properties ◽  
Different Temperatures ◽  
Binary Interaction Parameters ◽  
Delta G ◽  
Hoff Equation ◽  
Increasing Temperature ◽  
Total Average

AbstractIn this work, solubility of hydrogen in some alkenes was investigated at different temperatures and pressures. Solubility values were calculated using the Peng–Robinson equation of state. Binary interaction parameters were calculated using fitting the equation of state on experimental data, Group contribution method and Moysan correlations and total average absolute deviation for these methods was 3.90, 17.60 and 13.62, respectively. Because hydrogen solubility in Alkenes is low, Henry’s law for these solutions were investigated, too. Results of calculation showed with increasing temperature, Henry’s constant was decreased. The temperature dependency of Henry’s constants of hydrogen in ethylene and propylene was higher than to other alkenes. In addition, using Van’t Hoff equation, the thermodynamic parameters for dissolution of hydrogen in various alkenes were calculated. Results indicated that the dissolution of hydrogen was spontaneous and endothermic. The total average of dissolution enthalpy ($${\Delta H}^{^\circ }$$ Δ H ∘ ) and Gibbs free energy ($${\Delta G}^{^\circ }$$ Δ G ∘ ) for these systems was 3.867 kJ/mol and 6.361 kJ/mol, respectively. But dissolution of hydrogen in almost of alkenes was not an entropy-driven process.

Can we safely predict solvation Gibbs energies of pure and mixed solutes with a cubic equation of state?

2019 ◽  
Vol 91 (8) ◽  
pp. 1295-1307 ◽  
Author(s):  
Edouard Moine ◽  
Romain Privat ◽  
Jean-Noël Jaubert ◽  
Baptiste Sirjean ◽  
Nefeli Novak ◽  
...  
Keyword(s):  
Equation Of State ◽  
Binary Data ◽  
Chemical Potential ◽  
Pure Component ◽  
Binary Interaction ◽  
Absolute Deviation ◽  
Practical Applications ◽  
Cubic Equation Of State ◽  
Cubic Equation ◽  
Gibbs Energies

Abstract Solvation Gibbs energies are basically defined as a chemical potential change when transferring a fixed molecule from a perfect gas to a real liquid mixture. This quantity is of special interest for many practical applications as it quantifies the degree of affinity of a solute for its solvent. Few methods are currently available in the literature for the prediction of solvation Gibbs energies. In this article, a new approach is proposed: the use of a predictive cubic equation of state (EoS). The UMR-PRU (Universal Mixing Rule Peng-Robinson UNIFAC) EoS has been selected for its known capacity to semi-predict behaviors of complex systems including polar and associating compounds (by semi-prediction, it is meant that the EoS predicts binary interaction parameters but requires pure-component properties as input parameters). UMR-PRU predictions have been compared to experimental data extracted from the extensive CompSol database (containing around 22 000 pure component data and 70 000 binary data). Accurate predictions were obtained (a mean absolute deviation of 0.36 kcal/mol was obtained for all the binary data). Finally, when using a fully-predictive approach (i.e. pure-component EoS parameters are predicted from group-contribution methods), the prediction accuracy is roughly preserved.

scholarly journals Application of Peng-Robinson Equation of State for Calculating Solid-Vapor and Solid-Liquid Equilibrium of CH4-CO2 System

2015 ◽  
Vol 9 (7) ◽  
pp. 177 ◽  
Author(s):  
Gede Wibawa ◽  
Muhammad F. A. Nafi ◽  
Asti Permatasari ◽  
Asalil Mustain
Keyword(s):  
Equation Of State ◽  
Binary Interaction ◽  
Binary Interaction Parameter ◽  
Average Absolute Deviation ◽  
Liquid Equilibrium ◽  
Absolute Deviation ◽  
Vapor Equilibrium ◽  
Solid Liquid ◽  
Parameter Values ◽  
Robinson Equation

In this study, the performances of Peng-Robinson Equation of State combined with the classical mixing ruleswere evaluated to calculate solid-vapor equilibrium (SVE) and solid-liquid equilibrium (SLE) of CH4-CO2system. The evaluation was performed by comparing the calculated values with the literature data. In thecalculation of SVE, the new binary interaction parameter values (kij) of CH4-CO2 mixtures were proposed in thiswork based on the experimental data. The proposed kij obtained in this work might increase the accuracy ofPeng-Robinson Equation of State by reducing average absolute deviation in the temperatures between calculatedvalues and literature data from (2.18% to 0.26%), (0.88% to 0.70%) and (0.61% to 0.44%) at CO2 compositionof 1%, 1.91% and 2.93%, respectively. Significant improvement was found at CO2 composition of 1%. In thecalculation of SLE, new parameters were not proposed since the calculation using the existing (literature) kijgives good results with an average absolute deviation of 0.5%.

Experimental and Theoretical Determination of Diffusion Coefficients of CO2-Heavy Oil Systems by Coupling Heat and Mass Transfer

2016 ◽  
Vol 139 (2) ◽  
Author(s):  
Sixu Zheng ◽  
Daoyong Yang
Keyword(s):  
Mass Transfer ◽  
Diffusion Coefficient ◽  
Heat And Mass Transfer ◽  
Heavy Oil ◽  
Diffusion Coefficients ◽  
Binary Interaction ◽  
Co2 Diffusion ◽  
Explicitly Correlated ◽  
Different Temperatures ◽  
Binary Interaction Parameters

By treating heavy oil as multiple pseudocomponents, techniques have been developed to experimentally and theoretically determine diffusion coefficients of CO2-heavy oil systems by coupling heat and mass transfer together with consideration of swelling effect. Experimentally, diffusion tests have been conducted for hot CO2-heavy oil systems with three different temperatures under a constant pressure by using a visualized pressure-volume-temperature (PVT) setup. The swelling of liquid phase in the PVT cell is continuously monitored and recorded during the measurements. Theoretically, a two-dimensional (2D) mathematical model incorporating the volume-translated Peng–Robinson equation of state (PR EOS) with a modified alpha function has been developed to describe heat and mass transfer for hot CO2-heavy oil systems. Heavy oil sample has been characterized as three pseudocomponents for accurately quantifying phase behavior of the CO2-heavy oil systems, while the binary interaction parameters (BIPs) are tuned with the experimentally measured saturation pressures. The diffusion coefficient of hot CO2 in heavy oil is then determined once the discrepancy between the experimentally measured dynamic swelling factors and theoretically calculated ones has been minimized. During the diffusion experiments, heat transfer is found to be dominant over mass transfer at the beginning and reach its equilibrium in a shorter time; subsequently, mass transfer shows its dominant effect. The enhanced oil swelling mainly occurs during the coupled heat and mass transfer stage. CO2 diffusion coefficient in heavy oil is found to increase with temperature at a given pressure, while it can be explicitly correlated as a function of temperature.

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