Derivation of an integral equation for pair correlation functions in molecular fluids

Chandler, David

doi:10.1063/1.1680393

Cited by 141 publications

(54 citation statements)

References 4 publications

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“…We have found that Eqs. ( 1 ) and (2) are in very good agreement with molecular simulation results over a range of gas and liquid densities and for temperatures low enough to cause nearly complete bonding.…”

Section: Resultssupporting

confidence: 79%

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Prediction of the thermodynamic properties of complex polyatomic hydrogen bonding fluids

1995

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A new theory for intramolecular hydrogen bonding of flexible hard chain molecules in the absence of intermolecular association is presented. The theory predicts tile change in thermodynamic properties due to intramolecular association and the fraction of nonbonded chains. Comparisons with molecular simulation results are presented to demonstrate tile accuracy of tile theory. By considering the limit of complete association, an accurate equation of state of cyclic molecules is obtained.

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Section: Resultssupporting

confidence: 79%

“…We have also shown that the density of molecules thai are not hydrogen-bonded intramolecularly can be approximated by [22] p(j = p --poZJintr a (2) where Po is the density of nonbonded molecules, p is the total number density. and p~,.…”

Section: Theory Of Fluids With Intramolecular Hydrogen Bondingmentioning

confidence: 97%

Prediction of the thermodynamic properties of complex polyatomic hydrogen bonding fluids

1995

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“…Percus presented an expression for this functional derivative in the case of single component monatomic fluids [13] ; Chandler extended it for single component molecular fluids [2]. We can generalize these results to multicomponent molecular fluids; and the linear response of p~(r:c ~-r' ; f~lc ~ ; ~ ; cf) to the external field follows : …”

mentioning

confidence: 94%

“…In particular, Chandler presented a derivation of the RISM equation [2], an integral equation for classical molecular fluids considered as fused hard spheres, and applied it for some non-trivial molecules. Topol and Claverie discussed the validity of this theory [14] and derived the equation of state for the same molecular model.…”

Section: Introductionmentioning

confidence: 99%

An integral equation for classical fluids at equilibrium

Hazoumé¹

1980

Molecular Physics

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A new integral equation for describing multicomponent classical molecular fluids at equilibrium is presented ; the derivation of this theory makes use of the functional Taylor expansion technique of Percus and the FourierWigner expansion. A diagrammatic analysis of the equation is developed and the theory is discussed. INTRODUCTIONThe structure and the thermodynamics of classical fluids at equilibrium have been investigated through theories using approximate integral equations, the reference [1] gives an excellent review of these theories. In particular, Chandler presented a derivation of the RISM equation [2], an integral equation for classical molecular fluids considered as fused hard spheres, and applied it for some non-trivial molecules. Topol and Claverie discussed the validity of this theory [14] and derived the equation of state for the same molecular model. Johnson presented an integral equation related to the RISM equation, that could handle any type of site-site pair interaction for classical molecular fluids [9]. Recently, the generalized Percus-Yevick (PY) and hypernetted chain (HNC) integral equations and closed expressions for the compressibility pressure have been derived rigorously for single and multicomponent classical molecular fluids [4][5][6][7][8].It is well-known that the PY approximation is 'suitable for short-range interactions and that the HNC approximation is better for long-range interactions [1]. By using these methods a new integral equation for multicomponent classical fluids is derived ; this theory combines the properties of the generalized PY and HNC theories.In w 2 we give some definitions. In w 3 the new integral equation is derived by using the functional Taylor expansion of Percus and the Fourier-Wigner expansion of the angular functions. In w 4 a diagrammatic analysis of the three integral equations is presented. Section 5 presents the conclusions.

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“…A successful approach to fluids and solutions of complex molecular species in a wide range of density from gas to liquid is provided by the reference interaction site model (RISM) theory pioneered by Chandler and Andersen for nonpolar molecular fluids [42,43] and extended by Hirata et al to charged species [44][45][46]. Kovalenko and Hirata proposed a new closure [47] (below referred to as the KH approximation) which enabled the description of associating molecular fluids and solutions in the whole density range from gas to liquid [48,49].…”

Section: Introductionmentioning

confidence: 99%

Molecular Description of Electrolyte Solution in a Carbon Aerogel Electrode

Kovalenko¹,

Hirata²

2003

Condens. Matter Phys.

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We develop a molecular theory of aqueous electrolyte solution sorbed in a nanoporous carbon aerogel electrode, based on the replica reference interaction site model (replica RISM) for realistic molecular quenched-annealed systems. We also briefly review applications of carbon aerogels for supercapacitor and electrochemical separation devices, as well as theoretical and computer modelling of disordered porous materials. The replica RISM integral equation theory yields the microscopic properties of the electrochemical double layer formed at the surface of carbon aerogel nanopores, with due account of chemical specificities of both sorbed electrolyte and carbon aerogel material. The theory allows for spatial disorder of aerogel pores in the range from micro-to macroscopic size scale. We considered ambient aqueous solution of 1 M sodium chloride sorbed in two model nanoporous carbon aerogels with carbon nanoparticles either arranged into branched chains or randomly distributed. The long-range correlations of the carbon aerogel nanostructure substantially affect the properties of the electrochemical double layer formed by the solution sorbed in nanopores.

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Derivation of an integral equation for pair correlation functions in molecular fluids

Cited by 141 publications

References 4 publications

Prediction of the thermodynamic properties of complex polyatomic hydrogen bonding fluids

Prediction of the thermodynamic properties of complex polyatomic hydrogen bonding fluids

An integral equation for classical fluids at equilibrium

Molecular Description of Electrolyte Solution in a Carbon Aerogel Electrode

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