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