Scaled particle theory for nonadditive hard spheres: Solutions for general positive nonadditivity

Tenne, Reshef; Bergmann, E.

doi:10.1103/physreva.17.2036

Cited by 53 publications

(22 citation statements)

References 18 publications

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“…Binary mixtures of equal-size components were studied by integral equations, 30-32 computer simulation, [33][34][35][36][37][38] and other analytical techniques. 34,35,38,39 Mixtures with unequal size components were studied by computer simulation 40 and expressions for the contact pair correlation functions and equations of state were developed. 41 In addition, a general mixture theory, which accounts for nonadditive size interactions in spherical and nonspherical molecules, has been developed.…”

Section: Introductionmentioning

confidence: 99%

Influence of monomer sequence on microstructure of nonadditive hard chain copolymers: Simulation and equation of state

Al-Sunaidi

Abu-Sharkh

2003

The Journal of Chemical Physics

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Equation of state of a seven-dimensional hard-sphere fluid. Percus-Yevick theory and molecular-dynamics simulations Influence of copolymer structure on self-assembly of the copolymer was investigated by introducing nonadditive size interactions among different type segments in copolymers composed of touching hard spheres. The copolymer structures investigated are diblock, alternating, multiblock, and random. The copolymers were simulated using discontinuous molecular dynamics simulation. Equations of state of the different model copolymers were developed using the TPT1 theory. Diblock copolymers were found to self assemble readily at high values of the nonadditivity parameter ⌬ and at high densities. Multiblock and random copolymers self assembled to a smaller extent and the alternating copolymer self-assembled only at very high ⌬ and densities. The TPT1 equation of state provided good prediction of the compressibilities of the different copolymer systems at negative and small positive values of ⌬. Deviations between the model and simulation results were observed at high ⌬ and high densities. Deviations were associated with self-assembly of the copolymers.

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Section: Introductionmentioning

confidence: 99%

Influence of monomer sequence on microstructure of nonadditive hard chain copolymers: Simulation and equation of state

Al-Sunaidi

Abu-Sharkh

2003

The Journal of Chemical Physics

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“…Monte Carlo simulations of non-additive hard spheres where e.g. D z 0.2 as critical non-additivity factor for liquideliquid phase separation has been obtained (at q ¼ 1) (Jagannathan & Yethiraj, 2003;Tenne & Bergmann, 1978). Fig.…”

Section: Phase Separation In Hard Sphere Systemsmentioning

confidence: 99%

Interactions in protein mixtures. Part II: A virial approach to predict phase behavior

et al. 2016

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“…Dickinson 13,14 reported molecular dynamics simulations of NAHD mixtures in which the compressibility factor and the radial distribution functions for a few size ratios and some nonadditivities were computed. Tenne and Bergmann developed a scaled-particle theory (SPT) 15 which was subsequently modified by Bearman and Mazo 16 to study fluidfluid phase equilibria for positive values of the nonadditivity parameter. 17,18 The compressibility factors obtained from the resulting equations of state were compared with molecular dynamics (MD) and Monte Carlo (MC) computer simulations of two-dimensional mixtures of hard-soft spheres.…”

Section: Introductionmentioning

confidence: 99%

Theoretical and computer simulation study of phase coexistence of nonadditive hard-disk mixtures

Fiumara

Pandaram

Pellicane

et al. 2014

The Journal of Chemical Physics

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We have studied the equation of state (EOS) and the equilibrium behavior of a two-component mixture of equal-sized, nonadditive hard disks with an interspecies collision diameter that is larger than that of each component. For this purpose, we have calculated the fifth virial coefficient by evaluating numerically the irreducible cluster integrals by a Monte Carlo method. This information is used to calculate both the virial equation of state and an equation of state based on a resummation of the virial expansion. Then, the fluid-fluid phase coexistence boundaries are determined by integrating the EOS so as to obtain the free energy of the system. Canonical and Gibbs ensemble Monte Carlo simulations over a wide range of nonadditivity are also performed in order to provide a benchmark to the theoretical predictions.

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Scaled particle theory for nonadditive hard spheres: Solutions for general positive nonadditivity

Cited by 53 publications

References 18 publications

Influence of monomer sequence on microstructure of nonadditive hard chain copolymers: Simulation and equation of state

Influence of monomer sequence on microstructure of nonadditive hard chain copolymers: Simulation and equation of state

Interactions in protein mixtures. Part II: A virial approach to predict phase behavior

Theoretical and computer simulation study of phase coexistence of nonadditive hard-disk mixtures

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