McAllister's Three-body Interaction Models Research Articles

Viscosity and Density of 1-Alkanol (C3–C11) Quaternary and Quinary Systems at Different Temperature Levels.

The measured kinematic viscosity and density and the calculated absolute viscosity for selected quaternary and quinary n-alkanol mixtures are presented in this study. The mixtures are composed of 1-propanol, 1-pentanol, 1- heptanol, 1-nonanol, and 1-undecanol. Both the kinematic viscosity and density were measured for the pure components and several intermediate compositions for the selected mixtures at two temperature levels of 293.15 and 298.15 K. The measured data were used to test the predictive capability of different models. The McAllister three body interaction model and the GC-UNIMOD model showed the best overall predictive capability of all models.

Densities, viscosities, and refractive indices of binary and ternary mixtures of methanol, acetone, and chloroform at temperatures from (298.15–318.15) K and ambient pressure

Densities, viscosities, and refractive indices of binary and ternary liquid systems of methanol, acetone, and chloroform at temperatures from)298.15–318.15(K and ambient pressure were measured. In this regard, it should be stressed that the measurements covered the whole composition range of the components in the binary and the ternary systems. In addition, the experimental data have been utilized in order to extract some derived properties like excess molar volume (VE), viscosity deviation (Δη), and refractive index deviation (ΔnD). To correlate the aforementioned derived properties, the well-known Redlich-Kister and Cibulka equations were applied on the binary and ternary mixtures, respectively. Consequently, the control parameters, as well as the corresponding standard deviations, were completely reported. Moreover, for further validation, the McAllister three-body interaction model for kinematic viscosity and Grunberg-Nissan model for dynamic viscosity were examined and the results were thoroughly compatible with the Redlich-Kister polynomial equation. By using the derived properties, the nature of the intermolecular interactions and the hydrogen bond between solvents in the binary and ternary mixtures were discussed and the results are satisfying in terms of matching to the theoretical models.

Thermodynamics of Viscous Flow of tert-Butanol with Butylamines: UNIFAC–VISCO, Grunberg–Nissan and McAllister Three Body Interaction Models for Viscosity Prediction and Quantum Chemical (DFT) Calculations

Thermodynamic activation parameters, enthalpies (ΔH‡), entropies (ΔS‡) and Gibbs energies (ΔG‡) for viscous flow of the systems tert-butanol (TB)+n-butylamine (NBA), TB+di-n-butylamine (DBA) and TB+tri-n-butylamine (TBA) have been calculated from measured density and viscosity data at temperatures ranging from 303.l5 to 323.15 K over the composition range 0 ≤ x2 ≤ 1, where x2 is the mole fraction of TB. For all systems, the corresponding excess properties ΔH‡E, ΔS‡E and ΔG‡E have been determined, which are negative in the whole range of composition. The observed negative excess activation properties have been accounted for in terms of dispersive forces and H-bonding. The derived properties are well represented by fourth degree polynomial equations whereas the excess properties could be fitted to third degree Redlich–Kister polynomial equations. Furthermore, the viscosities have been predicted by using the UNIFAC–VISCO model, Grunberg–Nissan model and McAllister three-body interaction model. The UNIFAC–VISCO model and Grunberg–Nissan model do not show good agreement with the experimental data, whereas the McAllister three-body interaction model shows excellent agreement for all three systems, with small average absolute percent deviations (AAD% = 0.6–2.3). The DFT-B3LYP method with the 6-311 G (d, p) basis set has been employed for the optimization of the geometry and calculation of the total energies of the pure compounds and their binary complexes.

Densities and Viscosities of the Quinary System: Cyclohexane (1) $$+$$ + $$\varvec{m}$$ m -Xylene (2) $$+$$ + Cyclooctane (3) $$+$$ + Chlorobenzene (4) $$+$$ + Decane (5) and Its Quaternary Subsystems at 308.15 K and 313.15 K

The volumetric and viscometric properties of the quinary system: cyclohexane + $$m$$ -xylene + cyclooctane + chlorobenzene + decane, were measured over the entire composition range at 308.15 K and 313.15 K. The experimental data obtained in the course of the present study were employed to analyze the predictive capability of six semi-theoretical and empirical well-known viscosity models reported in the literature, namely, the generalized McAllister three-body interaction model, the pseudo- binary McAllister model, the group contribution model, the generalized corresponding states principle model, the Allan and Teja correlation, and the Grunberg and Nissan law of viscosity. The predictive capabilities of the models were compared using the percentage average absolute deviation (%AAD). The final results showed that the generalized McAllister model gives the lowest AADs of 3.3 % and 3.7 % at 308.15 K and 313.15 K, respectively.

Densities and viscosities of ten binary and ten ternary regular solution systems at 308.15 and 313.15 K

The densities and kinematic viscosities of binary and ternary regular mixtures containing cyclohexane, m-xylene, chlorobenzene, cyclooctane and decane were measured over the entire composition range at 308.15K and 313.15K, respectively. The experimental results were used to test the predictive capability of the six viscosity models available in the literature; namely, the generalized McAllister three-body interaction model, the pseudo-binary McAllister model, the group contribution (GC-UNIMOD) model, the generalized corresponding states principle (GCSP) model, the Allan and Teja correlation and the Grunberg and Nissan law of viscosity. The percentage average absolute deviation (%AAD) was employed as the criterion for comparing the predictive capabilities of the aforementioned models. The experimental pure component data obtained in the present study agreed well with the corresponding literature values at both designated temperatures. The model testing results showed that the generalized McAllister showed the best predictive capability resulting in the lowest %AADs; viz., 3.3 and 3.7 at 308.15K and 313.15K, respectively.

Densities, speeds of sound and viscosities of binary liquid mixtures of octan-2-ol with benzene and halobenzenes at 298.15 and 303.15 K

Densities ρ, speeds of sound u, viscosities η and refractive indices n D of binary mixtures of octan-2-ol with benzene, chlorobenzene and bromobenzene have been measured over the entire range of composition at 298.15 and 303.15 K and atmospheric pressure. From the experimental data, excess molar volumes V E , isentropic compressibilities κ S , excess isentropic compressibilities κ S E , and deviations of speeds of sound u D , have been calculated at 298.15 and 303.15 K. These excess functions have been fitted to the Redlich–Kister polynomial equation. The viscosity data have been correlated using Kendall–Monroe, Grunberg–Nissan, Tamura–Kurata, Hind–Mclaughlin Ubbelohde and Katti–Chaudhary viscosity models, and McAllister's three-body interaction model at different temperatures.

Densities and Kinematic Viscosities of Ten Binary 1-Alkanol Liquid Systems at Temperatures of (293.15 and 298.15) K

The densities and viscosities of ten binary mixtures of 1-propanol, 1-pentanol, 1-heptanol, 1-nonanol, and 1-undecanol have been measured over the entire composition range at temperatures of (293.15 and 298.15) K. The experimental data were employed to test the predictive capabilities of viscosity models including the generalized McAllister three-body interaction model, the GC-UNIMOD model, the generalized corresponding states principle (GCSP) model, and the Allan and Teja correlation. The analysis of the models shows that the generalized McAllister three-body interaction model provided the best predictions for the 1-alcohol mixtures investigated.

Density and viscosity studies of binary mixtures of aniline + benzene and ternary mixtures of (aniline + benzene + N, N-dimethylformamide) at 298.15, 303.15, 308.15, and 313.15 K

Densities and viscosities of binary mixtures of aniline with benzene have been measured over the entire range of composition, at atmospheric pressure, and at 298.15, 303.15, 308.15, and 313.15 K. Excess molar volumes and deviations in viscosity have been calculated from the experimental data. Negative excess molar volume and negative deviations in viscosity for aniline + benzene systems are due to the interstitial accommodation of benzene molecules into aggregates of aniline. The excess molar volumes and deviations in viscosity have been fitted to the Redlich–Kister polynomial equation. Furthermore, densities and viscosities of ternary mixtures of aniline + benzene + N, N-dimethylformamide have been measured at atmospheric pressure, and at 298.15, 303.15, 308.15, and 313.15 K. From these data, excess molar volumes and viscosity deviations have been calculated. McAllister's three-body interaction model has been used to correlate the kinematic viscosities of binary and ternary liquid mixtures with mole fractions. Several empirical equations have been used to predict excess molar volumes and deviations in viscosity of ternary mixtures.

Studies of dynamic viscosity and Gibbs energy of activation of binary mixtures of methylcyclohexane with n-alkanes (C 5–C 10) at various temperatures

Dynamic viscosities, η, for binary mixtures of methylcyclohexane with some n-alkanes, namely, n-pentane, n-hexane, n-heptane, n-octane, n-nonane, and n-decane have been measured over the complete composition range at the temperatures 293.15 K, 298.15 K and 303.15 K and normal atmospheric pressure. Viscosity deviations Δln η, and excess Gibbs energy of activation Δ G* E, were calculated therefrom and were correlated by a Redlich–Kister type function in terms of mole fractions. For mixtures of methylcyclohexane with the studied n-alkanes Δln η is negative at all three temperatures. The Δ G* E values show positive values for the binary mixtures with n-decane, whereas negative values were observed for all remaining binary mixtures. An inversion of sign was observed for the mixtures with n-nonane at the rich mole fraction of methylcyclohexane. The Grunberg and Nissan and the McAllister three-body interaction models have also been used to correlate the kinematic viscosities of binary liquid mixtures with mole fractions.

Excess Molar Volumes, Viscosities, and Refractive Indexes for Binary Mixtures of 1-Chlorobutane with Four Alcohols at T = (288.15, 298.15, and 308.15) K

Densities, viscosities, and refractive indexes were measured for the binary mixtures formed by methanol, ethanol, propan-1-ol, and butan-1-ol with 1-chlorobutane at T = (288.15, 298.15, and 308.15) K and atmospheric pressure over the whole concentration range. Excess molar volumes (VE) were determined from the densities of pure liquids and mixtures measured with a vibrating-tube densimeter. Excess molar volumes, which increase as the temperature increases, are positive except for mixtures in the high mole fraction region of propan-1-ol or butan-1-ol. Viscosities were measured with an automatic Ubbelohde capillary viscometer. Refractive indexes were measured using a digital refractometer. Deviations in viscosity (Δη) and deviations in refractive index (ΔnD) as a function of mole fraction for the mixtures were derived from the experimental data. The computed results of VE, Δη, and ΔnD were fitted to the Redlich−Kister equation. Furthermore, McAllister's three-body interaction model is used to correlate the ...

Viscosities and densities for binary mixtures of cresols

This work reports the measured density and viscosity values of mixtures of 2-, 3- and 4-methylphenol ( o-, m- and p-cresol), at temperatures in the range 313.15–333.15 K over a range of mole fractions. Viscosities were fitted to the McAllister three-body interaction model and to the Ausländer equation. The results showed mixtures containing o-cresol to be more fluid when compared to the pure liquids and positive viscosity deviations for m- and p-cresol mixtures. The results indicated an increase in the average degree of cross-association of mixtures containing o-cresol. The activation energy, enthalpy and entropy of flow were determined by applying Eyring’s theory of rate processes.

Prediction of the viscosity of multi-component liquid mixtures:: a generalized McAllister three-body interaction model

The work of Heric and Brewer (1969 Journal of Chemical Engineering Data, 14, 55–63) which involved testing a number of liquid viscosity correlations resulted in concluding that the McAllister (1960 A.I.Ch.E. Journal, 6, 427–431) model was the most accurate. However, the fact that the McAllister model is correlative in nature severely limits its practicality and usefulness. This is because costly and time-consuming data are required for the determination of the adjustable (or interaction) parameters contained in that model (Asfour, Cooper, Wu & Zahran, 1991, Industrial and Engineering Chemistry Research, 13, 1666–1669). This study reports the development of a generalized expression of the McAllister model for multi-component liquid mixtures, evaluation of the generalized McAllister model parameters, converting the McAllister model into a predictive model, and comparison of the predictive capability of generalized McAllister model with those of the GC-UNIMOD reported by Cao, Knudsen, Fredenslund and Rasmussen (1993a,b Industrial and Engineering Chemistry Research, 32, 2077–2087, 2088–2092) and with the generalized corresponding states principle (GCSP) which was reported by Teja and Rice (1981 Industrial and Engineering Chemistry, Fundamentals, 20, 77–81). The comparison clearly indicated that the generalized McAllister model is consistently far superior to the GC-UNIMOD and the GCSP in predicting the viscosities of ternary, quaternary, and quinary liquid mixtures. This, no doubt, represents a significant accomplishment in the area of predicting the viscometric behaviour of multi-component liquid mixtures.

Viscometric properties of eight binary liquid n-alkane systems at 308.15 and 313.15 K

Kinematic viscosity–composition data for eight n-alkane binary liquid systems, viz., octane+undecane, octane+tridecane, octane+pentadecane, decane+pentadecane, undecane+pentadecane, tridecane+pentadecane, decane+tridecane and undecane+tridecane, were measured over the entire composition range at 308.15 and 313.15 K and at atmospheric pressure. The data have been correlated by Heric's model [E.L. Heric, J.G. Brewer, J. Chem. Eng. Data 12 (1967) 574–583.], as well as by the McAllister three-body interaction model [R.A. McAllister, AIChE J. 6 (1960) 427–431.].

Viscosities of Eight Binary Liquid n-Alkane Systems at 293.15 K and 298.15 K

The kinematic viscosities of the following eight n-alkane binary liquid systems were measured over the entire composition range at 293.15 K and 298.15 K and at atmospheric pressure: octane + undecane, octane + tridecane, octane + pentadecane, decane + pentadecane, undecane + pentadecane, tridecane + pentadecane, decane + tridecane, and undecane + tridecane. The data have been correlated by Heric's model (1967), as well as with the McAllister three-body interaction model (1960).