Integral equation and simulation studies of a realistic model for liquid hydrogen chloride

Martín, C.; Lomba, Enrique; Lombardero, M.; Lado, F.; Høye, Johan S.

doi:10.1063/1.466586

Cited by 23 publications

(23 citation statements)

References 24 publications

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“…Hence, the interest in its extension to more complex systems, for which preliminary studies [6] have already given some positive answers. At present, we are planning a more comprehensive study on heteronuclear polar fluids.…”

Section: Rhnc Resultsmentioning

confidence: 97%

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Structure and thermodynamics of heteronuclear two-centre Lennard-Jones fluids from Monte Carlo simulation and a reference hypernetted chain equation

1994

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We have performed extensive Monte Carlo (MC) simulations to evaluate structural and thermodynamic properties of heteronuelear two-centre LennardJones fluids. Computations have been carried out for two uncharged molecular models which roughly describe liquid HC1 and HBr. These simulations are used as test benchmarks for a reference hypernetted chain approximation (RHNC-VM), which is the natural extension to heteronuclear fluids of a previously developed approach fairly successful in the context of homonuclear diatomic fluids. The proposed theoretical approach leads to results in good agreement with MC simulation.

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Section: Rhnc Resultsmentioning

confidence: 97%

“…In this sense, preliminary studies [6] indicate that the RHNC-VM might well be a reasonable approximation for these fluids.…”

Section: Introductionmentioning

confidence: 95%

Structure and thermodynamics of heteronuclear two-centre Lennard-Jones fluids from Monte Carlo simulation and a reference hypernetted chain equation

1994

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“…The latter is usually taken as hard spheres or molecules consisting of hard segments with adjustable sizes which are determined from the variational procedure minimizing the system free energy. The molecular OZ/RHNC approach has been developed and successfully applied to liquids of such molecules as nitrogen, chlorine and bromine, 43 hydrogen halides, 44,45 carbon dioxide, 46 sulfur dioxide 47,48 and hydrogen sulfate, 48 acetonitrile, 49 water, 50-52 methanol, 50 alkali and halide ions dissolved in acetonitrile and acetone. 53 For nitrogen and carbon dioxide molecules, the diameters of different hard segments constituting the reference repulsive core were determined by imposing the constraints of thermodynamic consistency of the compressibility calculated from the compressibility equation and via the virial pressure.…”

Section: Integral Equation Methods In Liquid State Theorymentioning

confidence: 99%

Towards a Molecular Theory for the Van Der Waals–maxwell Description of Fluid Phase Transitions

Kovalenko

Hirata

2002

J. Theor. Comput. Chem.

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We briefly review developments of theories for phase transitions of molecular fluids and mixtures, from semi-phenomenological approaches providing equations of state with adjustable parameters to firstprinciples microscopic methods qualitatively correct for a variety of molecular models with realistic interaction potentials. We further present the generalization of the van der Waals-Maxwell description of fluid phase diagrams to account for chemical specificities of polar molecular fluids, such as hydrogen bonding. Our theory uses the reference interaction site model (RISM) integral equation approach complemented with the new closure we have proposed (KH approximation), successful over a wide range of density from gas to liquid. The RISM/KH theory is applied to the known three-site models of water, methanol, and hydrogen fluoride. It qualitatively reproduces their vapor-liquid phase diagrams and the structure in the gas as well as liquid phases, including hydrogen bonding. Furthermore, phase transitions of water and methanol sorbed in nanoporous carbon aerogel are described by means of the replica generalization of the RISM approach we have developed. The changes as compared to the bulk fluids are in agreement with simulations and experiment. The RISM/KH theory is promising for description of phase transitions in various associating fluids, in particular, electrolyte as well as non-electrolyte solutions and ionic liquids.

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“…In the same way, a model of HCl was studied [20]. If the RHNC/VM approximation is used instead of the HNC approach, the ® rst peaks of the rotational invariant coe cients are shifted to larger intermolecular distances and the MOZ results reproduce fairly the simulation structure.…”

Section: Comparison Between Moz Theory and Simulationsmentioning

confidence: 96%

Liquid acetone and chloroform: a comparison between Monte Carlo simulation, molecular Ornstein-Zernike theory, and site-site Ornstein-Zernike theory

Fischer¹

1998

Molecular Physics

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Site± site distribution functions, internal energies, compressibilities, and dielectric constants of liquid acetone and chloroform are computed and compared. The hypernetted chain approximation is used for the molecular Ornstein± Zernike (MOZ) and site± site Ornstein± Zernike (SSOZ) theories. Both solvent molecules are described as sets of interaction sites, which are the centres of Lennard-Jones potentials and which carry partial electric charges. How the approximations inherent in both OZ theories a ect the calculated liquid properties is discussed. In contrast to SSOZ theory, MOZ theory yields a correct description of the liquid structure as de® ned by the site± site distribution functions of simulations. The MOZ results for the dielectric constants are in good agreement with simulation, but both OZ theories slightly underestimate the internal excess energies.In contrast to the SSOZ formalism and to the simulations, the molecular pair distribution of MOZ theory can be computed readily for all two-molecule con® gurations, allowing a detailed study of the complex relief of this distribution. A search was performed for con® gurations that are highly probable in the liquid. They can be assigned to a small number of peaks of the molecular distribution function. These peaks have major contributions to the Kirkwood factors, which measure the orientational order in the liquid, and to the electrostatic part of the excess energies. The partitioning of the whole two-molecule con® guration space makes it possible to study the details of the site± site distribution functions. For instance, a sharp peak in the oxygen± oxygen distribution in acetone results from many superimposed contributions of acetone± acetone arrangements of low and medium statistical weights, and not from the highly probable arrangements.

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Integral equation and simulation studies of a realistic model for liquid hydrogen chloride

Cited by 23 publications

References 24 publications

Structure and thermodynamics of heteronuclear two-centre Lennard-Jones fluids from Monte Carlo simulation and a reference hypernetted chain equation

Structure and thermodynamics of heteronuclear two-centre Lennard-Jones fluids from Monte Carlo simulation and a reference hypernetted chain equation

Towards a Molecular Theory for the Van Der Waals–maxwell Description of Fluid Phase Transitions

Liquid acetone and chloroform: a comparison between Monte Carlo simulation, molecular Ornstein-Zernike theory, and site-site Ornstein-Zernike theory

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