scispace - formally typeset
Search or ask a question
Journal ArticleDOI

Isothermal (vapour + liquid) equilibria of (methanol + toluene) and of (methanol + acetonitrile + toluene)

Isamu Nagata1
01 Apr 1988-The Journal of Chemical Thermodynamics (Academic Press)-Vol. 20, Iss: 4, pp 467-471
TL;DR: The results for (methanol + toluene) and for the two other binary mixtures constituting the ternary mixture are well correlated by the extended UNIQUAC equation.
About: This article is published in The Journal of Chemical Thermodynamics.The article was published on 1988-04-01. It has received 31 citations till now. The article focuses on the topics: Ternary numeral system & UNIQUAC.
Citations
More filters
Journal ArticleDOI
TL;DR: In this paper, a modified UNIQUAC model is presented to accurately reproduce binary phase equilibria and ternary and quaternary liquid-liquid equilibrium ofaqueous and organic solutions.
Abstract: A modified form of the UNIQUAC model is presented to accurately reproducebinary phase equilibria and ternary and quaternary liquid-liquid equilibria ofaqueous and organic solutions. The model gives a good representation in thereproduction of binary coexistence curves over a wide temperature range usingtemperature-dependent parameters and of binary vapor-liquid equilibria usingtwo binary energy parameters, and in the correlation of ternary and quaternaryliquid-liquid equilibria using ternary and quaternary parameters, in addition tobinary parameters. The quaternary calculated results are compared with thoseobtained from the modified Wilson and extended UNIQUAC models.

71 citations

Journal ArticleDOI
TL;DR: Gonz'alez et al. as discussed by the authors used the DISQUAC group contribution model for the estimation of disjoint energy parameters for 1-alkanols + benzene or + toluene mixtures, where the components in the mixtures are characterized by three types of groups of surfaces: hydroxyl (OH group), alkane (CH 3 or CH 2 groups), and aromatic (C 6 H 6 or C 6 H 5 groups in benzene, or in toluenes respectively; both groups considered as different).

56 citations

Journal ArticleDOI
TL;DR: KBFF models for the side chains of phenylalanine, tyrosine, tryptophan, and histidine are presented, including both tautomers of neutral histidine and doubly-protonated histidine, in an attempt to provide an improved description of intermolecular interactions.
Abstract: In a continuation of our efforts to develop a united atom non-polarizable protein force field based upon the solution theory of Kirkwood and Buff i.e., the Kirkwood–Buff Force Field (KBFF) approach, we present KBFF models for the side chains of phenylalanine, tyrosine, tryptophan, and histidine, including both tautomers of neutral histidine and doubly-protonated histidine. The force fields were specifically designed to reproduce the thermodynamic properties of mixtures over the full composition range in an attempt to provide an improved description of intermolecular interactions. The models were developed by careful parameterization of the solution phase partial charges to reproduce the experimental Kirkwood–Buff integrals for mixtures of solutes representative of the amino acid sidechains in solution. The KBFF parameters and simulated thermodynamic and structural properties are presented for the following eleven binary mixtures: benzene + methanol, benzene + toluene, toluene + methanol, toluene + phenol, toluene + p-cresol, pyrrole + methanol, indole + methanol, pyridine + methanol, pyridine + water, histidine + water, and histidine hydrochloride + water. It is argued that the present approach and models provide a reasonable description of intermolecular interactions which ensures that the required balance between solute–solute, solute–solvent, and solvent–solvent distributions is obtained.

41 citations

01 Jan 2007
TL;DR: This document breaches copyright and should be removed from access immediately, and the authors will remove access to the work immediately and investigate the claim.
Abstract: Copyright and moral rights for the publications made accessible in the public portal are retained by the authors and/or other copyright owners and it is a condition of accessing publications that users recognise and abide by the legal requirements associated with these rights.  Users may download and print one copy of any publication from the public portal for the purpose of private study or research.  You may not further distribute the material or use it for any profit-making activity or commercial gain  You may freely distribute the URL identifying the publication in the public portal If you believe that this document breaches copyright please contact us providing details, and we will remove access to the work immediately and investigate your claim. Downloaded from orbit.dtu.dk on: Oct 05, 2019

38 citations

Journal ArticleDOI
TL;DR: In this paper, the experimental tie-line data of two quaternary mixtures for water + methanol + toluene + methyl tert-butyl ether and water + meta-methyl methyl ether systems, measured at a temperature of 298.15K and ambient pressure, are presented.
Abstract: Experimental tie-line data of two quaternary mixtures for water + methanol + toluene + methyl tert-butyl ether and water + methanol + toluene + tert-amyl methyl ether systems and those of one constituent ternary mixture for the water + methanol + toluene system, measured at a temperature of 298.15K and ambient pressure, are presented. The experimental ternary and quaternary liquid−liquid equilibrium data have been satisfactorily correlated by using a modified form of the UNIQUAC model including multibody interaction parameters in addition to binary ones. The results are further compared with those obtained by the extended UNIQUAC model published previously.

27 citations

References
More filters
Book
01 Jan 1969
TL;DR: In this article, the authors introduce the notion of uniformity of intensive potentials as a criterion of phase equilibrium, and propose a model for solubilities of solids in liquid mixtures.
Abstract: 1. The Phase Equilibrium Problem. 2. Classical Thermodynamics of Phase Equilibria. 3. Thermodynamic Properties from Volumetric Data. 4. Intermolecular Forces, Corresponding States and Osmotic Systems. 5. Fugacities in Gas Mixtures. 6. Fugacities in Liquid Mixtures: Excess Functions. 7. Fugacities in Liquid Mixtures: Models and Theories of Solutions. 8. Polymers: Solutions, Blends, Membranes, and Gels. 9. Electrolyte Solutions. 10. Solubilities of Gases in Liquids. 11. Solubilities of Solids in Liquids. 12. High-Pressure Phase Equilibria. Appendix A. Uniformity of Intensive Potentials as a Criterion of Phase Equilibrium. Appendix B. A Brief Introduction to Statistical Thermodynamics. Appendix C. Virial Coefficients for Quantum Gases. Appendix D. The Gibbs-Duhem Equation. Appendix E. Liquid-Liquid Equilibria in Binary and Multicomponent Systems. Appendix F. Estimation of Activity Coefficients. Appendix G. A General Theorem for Mixtures with Associating or Solvating Molecules. Appendix H. Brief Introduction to Perturbation Theory of Dense Fluids. Appendix I. The Ion-Interaction Model of Pitzer for Multielectrolyte Solutions. Appendix J. Conversion Factors and Constants. Index.

4,550 citations

Journal ArticleDOI
TL;DR: Nothnagel et al. as discussed by the authors developed an accurate method for predicting second virial coefficients using only critical properties and molecular parameters, all of which may usually be estimated from molecular structure to the required accuracy.
Abstract: Expressions for predicting pure-component and cross second virial coefficients for simple and complex systems have been developed from the bound-pair formalism of Stogryn and Hirschfelder. For pure components, the generalized correlation requires the critical temperature and pressure, Thompson's mean radius of gyration or the parachor, dipole moment, and, if appropriate, a parameter to describe chemical association which depends only in the type of group (hydroxyl, amine, ester, carboxylic acid, etc.). Mixing rules have been developed for predicting cross coefficients and solvation effects can be accounted for in a similar manner to association. Agreement with experimental data on 39 nonpolar and 102 polar and associating compounds, 119 mixed nonpolar systems, and 73 mixed systems involving polar compounds, is comparable to or better than that of several other correlations including those which require data to obtain parameters. The method should be most accurate for systems of complex molecules where no data are available In order to accurately predict phase equilibria involving the vapor phase at pressures above atmospheric, deviations from the perfect-gas law usually need to be taken into account (Prausnitz, 1969; Nagata and Yasuda, 1974). The vinal equation terminated at the second coefficient is a simple but accurate method for conditions up to a density of about one-half the critical and has been employed in completely developed methods for predicting vapor-liquid equilibria such as Prausnitz et al. (1967). Several analytical methods for predicting values for the second virial coefficient have been developed (Black, 1958; O'Connell and Prausnitz, 1967; Kreglewski, 1969; Nothnagel et al., 1973; Tsonopoulos, 1974), but except for the last, all suffer from the disadvantage of often requiring one or more parameters that must be obtained from data, or the results are too inaccurate to be acceptable. This work develops an accurate method for predicting second virial coefficients using only critical properties and molecular parameters. all of which may usually be estimated from molecular structure to the required accuracy. From extensive comparisons with pure component and cross vinal coefficient data, the present method appears to be more consistently accurate than any other purely predictive method. In addition, for strongly associating substances, the method predicts association effects at higher densities in a realistic fashion (Nothnagel et al., 1973) using a parameter which depends only on the group interaction.

1,131 citations