A Simplified Perturbation Model for Prediction of Mean Ionic Activity Coefficient in Aqueous Electrolyte Solution
Volume 10, Issue 3, Summer 2013, Pages 14-26
E. Salehi, M.R. Dehghani, A.R. Fazlali
Abstract In this work a simplified model based on perturbation theory is presented for prediction of activity coefficient of amino acids and electrolytes in aqueous electrolyte solution. In comparison with previous works, in this model a new hard sphere equation of state has been utilized as a reference term while other interactions such as charge-charge, charge-dipole, dipole-dipole and dipole-induced dipole have been considered as perturbation terms. For simplification, solvent has been considered as dielectric continuum. Finally, aqueous electrolyte solutions containing amino acids have been modeled just using two adjustable parameters. The results have been compared with similar models and it is shown that new hard spheres equation of state shows an improvement in accuracy of the model.
New Perturbation Model for Prediction of Amino Acid and Peptide Activity Coefficients
Volume 9, Issue 2, Spring 2012, Pages 34-42
M. R. Dehghani, E. Salehi, A. R. Fazlali
Abstract In this work, a new thermodynamic model based on the perturbation theory is presented. A new hard spheres equation of state as a reference term is applied to correlate the activity coefficient of amino acids and peptides in binary aqueous
solutions. The new hard sphere equation of state has been recently proposed by Dehghani and Modarress [11] and has been applied for different theories and showed excellent capability. In this model dipole-dipole and Lennard-Jones interactions are considered. The results have been compared with similar models and it is shown that application of the new hard spheres equation of state has caused an improvement in the results of perturbation model.