Abstract: The aim of this work was to apply extractive
distillation for acetonitrile removal from water solutions, to validate
thermodynamic criterion based on excess Gibbs energy to entrainer
selection process for acetonitrile – water mixture separation and show
its potential efficiency at isothermal conditions as well as at isobaric
(conditions of real distillation process), to simulate and analyze an
extractive distillation process with chosen entrainers: optimize
amount of trays and feeds, entrainer/original mixture and reflux
ratios. Equimolar composition of the feed stream was chosen for the
process, comparison of the energy consumptions was carried out.
Glycerol was suggested as the most energetically and ecologically
suitable entrainer.
Abstract: The quantum mechanics simulation was applied for
calculating the interaction force between 2 molecules based on atomic level. For the simple extractive distillation system, it is ternary
components consisting of 2 closed boiling point components (A,lower boiling point and B, higher boiling point) and solvent (S). The
quantum mechanics simulation was used to calculate the intermolecular force (interaction force) between the closed boiling
point components and solvents consisting of intermolecular between
A-S and B-S.
The requirement of the promising solvent for extractive distillation
is that solvent (S) has to form stronger intermolecular force with only
one component than the other component (A or B). In this study, the
systems of aromatic-aromatic, aromatic-cycloparaffin, and paraffindiolefin
systems were selected as the demonstration for solvent
selection. This study defined new term using for screening the solvents called relative interaction force which is calculated from the
quantum mechanics simulation. The results showed that relative
interaction force gave the good agreement with the literature data
(relative volatilities from the experiment). The reasons are discussed. Finally, this study suggests that quantum mechanics results can improve the relative volatility estimation for screening the solvents leading to reduce time and money consuming