Calculation of phase behavior and chemical transformations in H2O-NH3-CO2 system using a modified hole quasichemical model

Calculation of phase behavior and chemical transformations in H2O-NH3-CO2 system using a modified... A technique for calculation of phase equilibria over a wide range of temperatures and pressures for fluid systems, where chemical interactions lead to the formation of ionic species, was developed. A hole quasichemical model was modified to account for chemical reactions and electrostatic interactions in the liquid phase. The densities and dielectric permittivity as function of a solution composition was taken into account in describing the electrostatic contribution to the Gibbs energy (Pitzer approximation) and Born contribution, that is required for thermodynamic consistency of simulation results. A method of assessing the appropriate relationships for mixtures of ammonia-water and ternary solutions was suggested. Calculations of the phase behavior of the H2O-NH3 system in the entire range of concentrations in the temperature interval 373–588 K at pressures up to 200 bar, and also of H2O-NH3-CO2 system containing NH3 to 30 mol% and CO2 up to 14 mol% in the temperature range 373–473 K at pressures to 88 bar gave satisfactory agreement with experimental data. Concentrations of the molecular and ionic individuals in the liquid phase, depending on the overall composition of the mixture were evaluated. http://www.deepdyve.com/assets/images/DeepDyve-Logo-lg.png Russian Journal of Applied Chemistry Springer Journals

Calculation of phase behavior and chemical transformations in H2O-NH3-CO2 system using a modified hole quasichemical model

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Publisher
SP MAIK Nauka/Interperiodica
Copyright
Copyright © 2010 by Pleiades Publishing, Ltd.
Subject
Chemistry; Industrial Chemistry/Chemical Engineering; Chemistry/Food Science, general
ISSN
1070-4272
eISSN
1608-3296
D.O.I.
10.1134/S1070427210020072
Publisher site
See Article on Publisher Site

Abstract

A technique for calculation of phase equilibria over a wide range of temperatures and pressures for fluid systems, where chemical interactions lead to the formation of ionic species, was developed. A hole quasichemical model was modified to account for chemical reactions and electrostatic interactions in the liquid phase. The densities and dielectric permittivity as function of a solution composition was taken into account in describing the electrostatic contribution to the Gibbs energy (Pitzer approximation) and Born contribution, that is required for thermodynamic consistency of simulation results. A method of assessing the appropriate relationships for mixtures of ammonia-water and ternary solutions was suggested. Calculations of the phase behavior of the H2O-NH3 system in the entire range of concentrations in the temperature interval 373–588 K at pressures up to 200 bar, and also of H2O-NH3-CO2 system containing NH3 to 30 mol% and CO2 up to 14 mol% in the temperature range 373–473 K at pressures to 88 bar gave satisfactory agreement with experimental data. Concentrations of the molecular and ionic individuals in the liquid phase, depending on the overall composition of the mixture were evaluated.

Journal

Russian Journal of Applied ChemistrySpringer Journals

Published: Mar 26, 2010

References

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