A new model for predicting activity coefficients in aqueous solutions of amino acids and peptides

Mortazavi-Manesh, Soheil; Ghotbi, Cyrus; Taghikhani, Vahid

doi:10.1016/s0021-9614(02)00310-5

Cited by 28 publications

(23 citation statements)

References 12 publications

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“…This table shows that the correlated densities and activity coefficients of amino acids are in good agreement with the experimental data, with average RMSDs of 0.050 and 0.211%, respectively. Also, in Table 2, the correlating results for activity coefficients of amino acids are compared with those carried out by MortazaviManesh et al [17], Pazuki et al [19] and Pazuki et al [11]. As can be seen from this comparison, the present model produces the ac- curate correlations comparable to other models.…”

Section: January 2010mentioning

confidence: 52%

“…(17) In the above Eqs. (16) and (17), the hard-sphere chain term P hc /ρkT and µ i hc /kT, dispersion term P disp /ρkT and µ i disp /kT, and association term P assoc /ρkT and µ i assoc /kT are explained in detail elsewhere [28], thus not described in this paper.…”

Section: Thermodynamic Backgroundmentioning

confidence: 99%

“…Liu et al [16], assuming that amino acids and peptides are of chain-like molecules, incorporated the hard-sphere chain term into the model of Khoshkbarchi and Vera [12]. Mortazavi-Manesh et al [17] also used, for the reference term, the equation of Ghotbi and Vera [18] instead of the equation of Mansoori et al [14], in order to correlate activity coefficients of amino acids and simple peptides. In their work, the results of their model were compared with those of several other models [6,9,11,12].…”

Section: Introductionmentioning

confidence: 99%

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Study on the activity coefficients and solubilities of amino acids in aqueous solutions with perturbed-chain statistical associating fluid theory

Lee

Kim

2010

Korean J. Chem. Eng.

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Perturbed-chain statistical associating fluid theory (PC-SAFT) was applied for modeling the thermodynamic properties of aqueous amino acid solutions. To account for the association phenomena of amino acids occurring in the aqueous solution, the zwitterionic forms of amino acids are assumed to be associating species with proton donor and acceptor sites. Also, in order to reduce the number of adjustable parameters of PC-SAFT equation of state (EoS) for amino acids from five to three, it is assumed that segment numbers of amino acids are linearly related with the molecular weight of amino acids, and the association volume parameters of amino acids can be set to a fixed value. Thus, 3-parameters of PC-SAFT EoS for amino acids were estimated by simultaneously fitting the activity coefficients of amino acid and densities data in the aqueous amino acid solutions. The PC-SAFT EoS with estimated 3-parameters of amino acid is found to well describe activity coefficients of amino acid and densities of the aqueous amino acid solutions. Also, this equation was used for predicting solubilities of amino acids as well as the water activities and osmotic coefficients in the aqueous amino acid solutions. The predicted values of these properties are in good agreement with the experimental data.

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Section: January 2010mentioning

confidence: 52%

Section: Thermodynamic Backgroundmentioning

confidence: 99%

Section: Introductionmentioning

confidence: 99%

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Study on the activity coefficients and solubilities of amino acids in aqueous solutions with perturbed-chain statistical associating fluid theory

Lee

Kim

2010

Korean J. Chem. Eng.

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“…From the earlier studies [36][37][38][39][40] it may be concluded that the activity coefficients may be about unity or less than unity in the present study depending upon the solubilities of amino acids and experimental conditions. There are several methods [38][39][40][41][42][43] for the determination of the activity coefficients that involve various theoretical aspects and assumptions. But for simplicity, in many earlier studies the activity coefficient was assumed to be unity [11,12,15,17,[19][20][21][22][23][24]44] during the determination of the Gibbs energy of several amino acids in solution.…”

Section: Resultsmentioning

confidence: 99%

Chemical Transfer Energetics of a Series of Homologous α-Amino Acids in Quasi-Aprotic 2-Methoxyethanol–Water Mixtures

2016

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The zwitterionic solvation behavior of a series of the homologous a-amino acids glycine (Gly), DL-alanine (Ala), DL-a-amino butyric acids (Aba) and DL-nor-valine (Val), in water and in aqueous mixtures of 2-methoxyethanol, have been studied at equidistant temperature intervals in the range of 288.15-308.15 K, using the solubility method. The solubility data were analyzed according to the 'formol titrimetric' process. Standard Gibbs energies DG 0 t ðiÞ and entropies DS 0 t ðiÞ of transfer were calculated and are discussed. The observed DG 0 t ðiÞ and TDS 0 t ðiÞ versus composition profiles are complicated because of the various interaction effects. The chemical effects of the transfer Gibbs energies DG 0 t;ch ðiÞ and entropies of transfer TDS 0 t;ch ðiÞ have been obtained after elimination of the cavity effect, estimated by the scaled particle theory and dipole-dipole interaction effects, calculated by use of the Keesom orientation expression. The chemical contributions to transfer energetics of homologous a-amino acids are guided by the combined effects of increased dispersion interaction, basicity and decreased acidity, hydrogen bonding effects and hydrophilic hydration of aqueous 2-methoxy ethanol as compared to that of reference solvent, water. In this context the solvating characters of protic ethylene glycol are also referred to for comparison.

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“…They used the equation of Mansoori et al [13] for the reference term and for the perturbed term, the first-order Barker-Handerson [14] was used. Mortazavi-Manesh et al [15] also used a perturbed chemical potential for calculating the activity coefficient of amino acids and peptides in aqueous solution along with the reference term of Ghotbi and Vera [16].…”

Section: Introductionmentioning

confidence: 99%

Correlation of phase equilibria of amino acids and peptides in aqueous solution based on the perturbation theory of equation of state

Pazuki

Hosseinbeigi

Edalat

2006

Fluid Phase Equilibria

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A new model for predicting activity coefficients in aqueous solutions of amino acids and peptides

Cited by 28 publications

References 12 publications

Study on the activity coefficients and solubilities of amino acids in aqueous solutions with perturbed-chain statistical associating fluid theory

Study on the activity coefficients and solubilities of amino acids in aqueous solutions with perturbed-chain statistical associating fluid theory

Chemical Transfer Energetics of a Series of Homologous α-Amino Acids in Quasi-Aprotic 2-Methoxyethanol–Water Mixtures

Correlation of phase equilibria of amino acids and peptides in aqueous solution based on the perturbation theory of equation of state

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