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摘要
In the present study, the SAFT-VR equation of state has been utilized to examine the phase behavior of aqueous and aqueous-electrolyte solutions of amino acids and simple peptides. The main distinguishing feature of this model, is taking into account the range of interactions as a variable, in addition to other intrinsic qualities of these biomolecules such as diameter, number of segments per chain, energy of interaction and energy and volume of association. At the first stage of the simulation process, the optimized molecular parameters of water, amino acids and simple peptides are respectively obtained by correlating the experimental data of vapor pressure and activity coefficients. Subsequently,. the solubility of amino acids in a wide range of temperature is correlated by means of enthalpy and entropy of dissolvation as the adjustable parameters. Afterwards, influence of pH variation on the solubility of amino acids and the phase behavior of one amino acid in the presence of another are predicted. Regarding the importance of equilibrium vapor pressure of aqueous solutions of amino acids in designing the separation units, activity and vapor pressure of water are also predicted. In the next step, the optimized molecular parameters of electrolytes are calculated by correlating the experimental mean ionic activity coefficient data and consequently the activity coefficients and solubility of amino acids in aqueous-electrolyte solutions are predicted.
- 出版日期2013-8
