Total and excess properties of nonideal ternary fluid mixtures via isothermal-isobaric molecular dynamics simulation: size and energy parameter effects

Shukla, K. K.

doi:10.1016/s0378-3812(96)03161-5

Cited by 4 publications

(1 citation statement)

References 29 publications

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“…These later authors have shown that the Lorentz−Berthelot combining rules can predict negative values of all three major excess functions ( V E , H E , G E ) for particular values of the molecular parameters. In general, G E is more positive when the dispersive energy ratio ε 12 /ε 11 is decreased; for molecules with equal dispersive energies, ε 11 = ε 22 , G E becomes more negative with decreasing values of the σ 12 /σ 11 ratio. , These authors found a similar behavior for the excess molar enthalpy and excess molar volume. , More recently, Fotouh and Shukla , have performed NPT molecular dynamic simulations to obtain all three major excess thermodynamic properties of binary and ternary mixtures of Lennard-Jones spheres. They have also considered two-center Lennard-Jones molecules and point quadrupolar interactions, and have studied the effect of the molecular elongation and quadrupole on excess properties.…”

Section: Introductionmentioning

confidence: 85%

Excess Thermodynamic Properties of Chainlike Mixtures. 1. Predictions from the Soft−SAFT Equation of State and Molecular Simulation

Blas

2000

J. Phys. Chem. B

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Monte Carlo simulation and theory are used to calculate excess thermodynamic properties of binary mixtures of Lennard-Jones chains. Chainlike molecules are formed by Lennard-Jones spherical sites that are tangentially bonded. This molecular model accounts explictly for the most important microscopic features of real chainlike molecules, such as n-alkanes: repulsive and attractive forces between chemical groups and the connectivity of segments to make up the chain. A version of the statistical associating fluid theory, the so-called Soft-SAFT equation of state, is used to check the theory's ability to predict this kind of property. Predictions from the theory are directly compared to NPT Monte Carlo simulation results obtained in the present work. The influence of segment size, dispersive energy, and chain length on excess properties is studied using simulation and theory, and results are analyzed and discussed. The equation of state is then used to predict the general trends of some excess thermodynamic properties of real n-alkane binary mixtures, such as excess volumes and heats. In particular, the temperature and chain-length dependence of these properties is studied. The Soft-SAFT theory is found to be able to correctly describe the most important features of excess thermodynamic properties of n-alkane models.

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Section: Introductionmentioning

confidence: 85%

Excess Thermodynamic Properties of Chainlike Mixtures. 1. Predictions from the Soft−SAFT Equation of State and Molecular Simulation

Blas

2000

J. Phys. Chem. B

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Mutual solubilities study for binary mixtures of dipropylene glycol dimethyl ether and water via molecular dynamics simulation and AMOEBA polarizable force field

Zhao¹,

Wu²,

Huang³

2011

Fluid Phase Equilibria

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Excess thermodynamic properties of chainlike mixtures. II. Self-associating systems: predictions from soft-SAFT and molecular simulation

Blas¹

2002

Molecular Physics

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The excess thermodynamic behaviour of self-associating binary mixtures of chainlike molecules is studied using modified statistical associating fluid theory, the so-called soft-SAFT equation of state. The chainlike molecules are described as Lennard-Jones spherical segments tangentially bonded together. The associating Lennard-Jones chains are modelled considering additional embedded off-centre square-well bonding sites. This model, which accounts explicitly for the most important microscopic features of real non-associating and associating chainlike molecules, such as repulsive and attractive forces between chemical groups, the connectivity of the segments to form the chains and the specific interactions (association), is also solved using the Monte Carlo molecular simulation technique. Comparisons between theoretical predictions and simulation results for selected mixtures are made in order to assess the adequacy of the theory in predicting excess properties. Agreement between simulation and soft-SAFT predictions indicates that the theory is able to provide a good description of the major excess properties. The theory is used also to study the effect of the molecular parameters on the excess properties of self-associating binary mixtures, with particular emphasis on the effect of association (including the bonding energy and number of associating sites) and chain length. The thermodynamic behaviour of these systems is governed by a delicate interplay between two important effects: the bond breaking of the structure formed by the associating molecules and the interstitial accommodation of the non-associating chains within the branched multimeric structure of the associating fluid. The theory is able to explain qualitatively the most salient features of the excess properties in real systems, including positive, negative and sigmoidal shape behaviour. After an in depth analysis of the effect of the association and chain length, an application of soft-SAFT that includes some quantitative comparisons with experimental excess volumes for n-alkane + 1-alcohol binary mixtures is presented.

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Total and excess properties of nonideal ternary fluid mixtures via isothermal-isobaric molecular dynamics simulation: size and energy parameter effects

Cited by 4 publications

References 29 publications

Excess Thermodynamic Properties of Chainlike Mixtures. 1. Predictions from the Soft−SAFT Equation of State and Molecular Simulation

Excess Thermodynamic Properties of Chainlike Mixtures. 1. Predictions from the Soft−SAFT Equation of State and Molecular Simulation

Mutual solubilities study for binary mixtures of dipropylene glycol dimethyl ether and water via molecular dynamics simulation and AMOEBA polarizable force field

Excess thermodynamic properties of chainlike mixtures. II. Self-associating systems: predictions from soft-SAFT and molecular simulation

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