Evidence of Structural Inhomogeneities in Hard-Soft Dimeric Particles without Attractive Interactions

Munaò, Gianmarco; Saija, Franz

doi:10.3390/ma13010084

Cited by 4 publications

(4 citation statements)

References 71 publications

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“…In fact, the orientational term depends on the angles that are needed to specify the relative orientation. The correlation between the translational and orientational contributions of the pair entropy turns out to be a sensitive indicator of struc turally resolved ordering process occurring in molecular liq uids [68][69][70][71][72] and it will be subject of a subsequent study [73].…”

Section: Resultsmentioning

confidence: 99%

Integral equation study of soft-repulsive dimeric fluids

Munaò¹,

Saija²

2017

J. Phys.: Condens. Matter

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We study fluid structure and water-like anomalies of a system constituted by dimeric particles interacting via a purely repulsive core-softened potential by means of integral equation theories. In our model, dimers interact through a repulsive pair potential of inverse-power form with a softened repulsion strength. By employing the Ornstein-Zernike approach and the reference interaction site model (RISM) theory, we study the behavior of water-like anomalies upon progressively increasing the elongation λ of the dimers from the monomeric case (λ = 0) to the tangent configuration (λ = 1). For each value of the elongation we consider two different values of the interaction potential, corresponding to one and two length scales, with the aim to provide a comprehensive description of the possible fluid scenarios of this model. Our theoretical results are systematically compared with already existing or newly generated Monte Carlo data: we find that theories and simulations agree in providing the picture of a fluid exhibiting density and structural anomalies for low values of λ and for both the two values of the interaction potential. Integral equation theories give accurate predictions for pressure and radial distribution functions, whereas the temperatures where anomalies occur are underestimated. Upon increasing the elongation, the RISM theory still predicts the existence of anomalies; the latter are no longer observed in simulations, since their development is likely precluded by the onset of crystallization. We discuss our results in terms of the reliability of integral equation theories in predicting the existence of water-like anomalies in core-softened fluids.

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Section: Resultsmentioning

confidence: 99%

Integral equation study of soft-repulsive dimeric fluids

Munaò¹,

Saija²

2017

J. Phys.: Condens. Matter

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“…Filippov et al [6] used the theory for the dusty plasma mixtures. Munaò and Saija [7] studied the Hertzian spheres in case of the low temperatures using the theory in addition to the Monte-Carlo simulation. Herrera [8] found some structural and thermodynamic properties of fluids imaged by hard spheres and Yukawa potential using the theory.…”

Section: Introductionmentioning

confidence: 99%

Morse potential specific bond volume: a simple formula with applications to dimers and soft–hard slab slider

Al‐Raeei

2022

J. Phys.: Condens. Matter

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Morse potential interaction is an important type of the vibrational potentials, especially, in the quantum mechanics which is used for the describing of general vibrational cases rather than the harmonic one. Morse potential has three fitting parameters, the depth of the Morse interaction, the distance of equilibrium bond and the range parameter which determines the range of the well. The Morse interaction specific bond volume is a three dimensional image of the bond length in its molar case, and this specific volume is the generalisation in three dimensions. In this study, the integral equation theory of the simple fluids has been applied for deriving a novel formula of the specific bond volume for Morse potential based on one of the approaches in the theory and based on the boundary conditions. We find that the specific bond volume of Morse potential depends on the absolute temperature via logarithmic function and square root function, besides, the specific bond volume of Morse potential decreases when the temperature decreases for different values of the molar volume and for different values of the depth of Morse well. In addition to that, the specific bond volume of Morse potential increases when the depth of the well decreases for different temperature values. Also, it is found from the formula which we derive that the specific bond volume of Morse potential increases via linear function with the molar volume of the system for different values of temperatures. We apply the formula of the specific bond volume of Morse potential for finding this specific volume for two molecules of the hydrogen halogens, which are the hydrogen chloride, and hydrogen fluoride. We find that the specific bond volume of the hydrogen chloride is greater than the one of the hydrogen fluoride. Also, we apply the formula for the two simple molecules gases which are the hydrogen molecules, and the nitrogen molecules. Besides, we apply the formula for the slab–slider system in two cases: hard and soft materials, and we concluded that the changes of the specific bond volume of the soft materials is faster than the hard materials. We believe that the formula which is found of the specific bond volume of Morse potential is general and can be applied for multiple materials.

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“…The Special Issue "macromolecular self-assembly materials: from modeling to advanced application" comprises one review article concerning the self-assembly processes involving organic materials [1], and three original research papers that provide important insights into the self-assembly process of inorganic [2] and hybrid materials [3,4]. Finally, the Special Issue included a theoretical study concerning the complex self-assembly process involved in a model system composed of functionalized hard-soft dimers [5].…”

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“…Finally, this Special Issue includes an interesting theoretical investigation concerning the self-assembly process of a dimeric model system characterized by well-defined interactions [5]. In their theoretical work, F. Sajia and G. Munaò investigated a hard-soft dimeric model system composed by two hard spheres belonging to different dimers that interact via a bare hard-core repulsion, whereas two soft spheres experience a softly repulsive Hertzian interaction [5]. By performing Monte Carlo (MC) simulations and integral equation calculations, they explored a wide range of temperatures and densities.…”

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confidence: 99%