Properties of the two-dimensional heterogeneous Lennard-Jones dimers: An integral equation study

Urbič, Tomaž

doi:10.1063/1.4967807

Cited by 6 publications

(9 citation statements)

References 65 publications

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“…In Figures 6, 7 and 8 we plotted the pair correlation functions between the centers of molecules for the series of temperatures and densities for three different positions of the associating points from the center of molecules. The WIET has no problem obtaining results for all studied temperatures while for RISM we could obtain PY and HNC results only for high temperatures while at lower we had convergence only for SMSA and KH which is consistent with our previous studies [27, 28]. The PY and HNC have convergence problems at low temperatures.…”

Section: Resultssupporting

confidence: 90%

“…The integral equation theory based on the RISM formalism has been applied successfully to obtain the structural and thermodynamic properties of various chemical, biochemical and biological systems [21, 22, 23, 24, 25]. It was also successfully used in two dimensions to study Lennard Jones dimers [26, 27, 28]. In this work we allied the RISM to an associating fluid.…”

Section: Introductionmentioning

confidence: 99%

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Two dimensional fluid with one site-site associating point. Monte Carlo, integral equation and thermodynamic perturbation theory study

Urbič

2018

Journal of Molecular Liquids

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In this paper we propose a model for the two dimensional fluid with one site-site associating point. We studied its structural and thermodynamic properties by the Monte Carlo computer simulations, the site-site integral equation theory (RISM), the Wertheim’s thermodynamic perturbation theory (TPT) and the Wertheim’s integral equation theory (WIET) for associative liquids. The model can have arbitrary position of the associating point from the center of particles. All particles have Lennard-Jones core while interactions between associating points are modeled as Gaussian like potential where the interaction depends only on the distance between sites. The methods were used to study the thermodynamic and structural properties as a function of the position of associating point, temperature and density. The accuracy of the analytic theories were checked by comparing the theoretical results with the corresponding Monte Carlo ones. The theories are quite accurate for cases when the associating point is on the surface and only dimers can be formed. In this case, the theories correctly predict the pair correlation functions of the model, internal energy, ratios of free and bonded particles and chemical potential. This is no longer true when associating point is away from the surface of particles and the higher clusters are formed.

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Section: Resultssupporting

confidence: 90%

Section: Introductionmentioning

confidence: 99%

Two dimensional fluid with one site-site associating point. Monte Carlo, integral equation and thermodynamic perturbation theory study

Urbič

2018

Journal of Molecular Liquids

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“…In Fourier space, RISM integral equation in 2D can be written as:

boldH ((), k) = boldΩ ((), k) boldC ((), k) boldΩ ((), k) + boldΩ ((), k) bold-italicρ boldC ((), k) boldH ((), k),

where H ( k ), C ( k ) and Ω ( k ) are matrices, whose elements are Fourier transforms of the following site–site correlation functions between interaction sites of α and β ; intermolecular total correlation functions, h αβ ( r ), intermolecular direct correlation function, c αβ ( r ), and intramolecular correlation functions ω αβ ( r ). ρ is diagonal matrix whose elements are densities of molecules.…”

Section: Model and Theorymentioning

confidence: 99%

“…The structural information of molecules is described in the intramolecular correlation functions, whose Fourier‐transformed expression is written as,

Ω_{αβ}^{XX} ((), k) = J_{0} ((), {italickl}_{italicαβ}) ((), normalX = normalL or normalB),

where l αβ is a intramolecular distance between sites α and β projected on xy plane. Because the tilt angle is fixed, it does not depend on the rotation of bent molecule.…”

Section: Model and Theorymentioning

confidence: 99%

“…In particular, an integral equation theory for polyatomic molecular liquids called reference site interaction model (RISM) has been successfully applied to obtain structural and thermodynamic properties of various chemicals and biological systems . The 2D versions of RISM equation were proposed and applied to the planar dumbbell fluid . Comparison with Monte Carlo simulations showed very good agreement.…”

Section: Introductionmentioning

confidence: 99%

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A simple model of planar membrane: An integral equation investigation

Yagi

Sato

2018

J Comput Chem

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A simple model of a lipid membrane, a binary mixture of saturated lipids and unsaturated lipids, was studied using an integral equation theory. The planar membrane is modeled as mixture of linear and bent molecules in two-dimensional space, and site-site radial distribution function, Kirkwood-Buff (KB) integral and related quantities were computed over the whole range of the molar fraction to understand their mixing behavior. We found that a close packing of linear molecules is enhanced as the fraction of bent molecules increases, but a long range correlation between the linear molecules is weakened. A high concentration of linear molecules promotes the demixing of linear molecules and bent molecules, and enhances the long range correlation between molecules. This implies that, the higher the concentration of linear molecules, the larger clusters tend to be formed.

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Two-dimensional core-softened model with water like properties: solvation of non-polar solute

Podjed

Urbič

2021

Molecular Simulation

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Monte Carlo simulations and integral equation theory were used to study the thermodynamics and structure of mixture of particles interacting through the smooth version of Stell-Hemmer interaction and non-polar particles interacting through Lennard-Jones interaction in two dimensions. The theoretical results are tested against the Monte Carlo computer simulations. Very good agreement between the integral equation theory results and exact computer simulations is obtained. We showed that some versions of the integral equation theory completely fail to predict structure of such system at some state points so caution has to be taken when applying them but in comparison with results for pure component results are better. We also checked how position of critical point changes with content of non-polar particles.

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Properties of the two-dimensional heterogeneous Lennard-Jones dimers: An integral equation study

Cited by 6 publications

References 65 publications

Two dimensional fluid with one site-site associating point. Monte Carlo, integral equation and thermodynamic perturbation theory study

Two dimensional fluid with one site-site associating point. Monte Carlo, integral equation and thermodynamic perturbation theory study

A simple model of planar membrane: An integral equation investigation

Two-dimensional core-softened model with water like properties: solvation of non-polar solute

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