The Central Force Water Model at the Electrolyte-Electrode Interface: An Integral Equation Approach

Vossen,; Forstmann,; Kraemer,

doi:10.5488/cmp.9.137

Cited by 3 publications

(2 citation statements)

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“…In a revised version of the model (CF1) by Haymet et al [6], the set of potential parameters was adjusted in such a way as to bring the pressure of the model system at 25 • C closer to the atmospheric. The model has also been used to study solvation of ions [7][8][9][10] and of hydrophobic solutes [11,12] as well as at the interface with a planar wall (electrode) [13][14][15].…”

Section: Introductionmentioning

confidence: 99%

Tetrahedrality, hydrogen bonding and the density anomaly of the central force water model. A Monte Carlo study

Ravnik¹,

Hribar-Lee²,

Pizio³

et al. 2021

Condens. Matter Phys.

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Monte Carlo computer simulations in the canonical and grand canonical statistical ensemble were used to explore the properties of the central force (CF1) water model. The intramolecular structure of the H2O molecule is well reproduced by the model. Emphasis was made on hydrogen bonding, and on the tehrahedral, q, and translational, τ, order parameters. An energetic definition of the hydrogen bond gives more consistent results for the average number of hydrogen bonds compared to the one-parameter distance criterion. At 300 K, an average value of 3.8 was obtained. The q and τ metrics were used to elucidate the water-like anomalous behaviour of the CF1 model. The structural anomalies lead to the density anomaly, with a good agreement of the model's density with the experimental ρ(T) trends. The chemical potential-density projection of the model's equation of state was explored. Vapour-liquid coexistence was observed at sufficiently low temperatures.

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Section: Introductionmentioning

confidence: 99%

Tetrahedrality, hydrogen bonding and the density anomaly of the central force water model. A Monte Carlo study

Ravnik¹,

Hribar-Lee²,

Pizio³

et al. 2021

Condens. Matter Phys.

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“…In result, this type of model can be handled by integral equation theories for spherical particles. 9,10 The modeling of solid surface can be done in different way from structureless noncharged or charged hard walls to different more or less realistic lattice models. 6,8 However, in spite of intensive investigation of water and aqueous solutions near surface, even for simple structureless a) Author to whom correspondence should be addressed.…”

Section: Introductionmentioning

confidence: 99%

Mercedes–Benz water molecules near hydrophobic wall: Integral equation theories vs Monte Carlo simulations

Urbič

Holovko

2011

The Journal of Chemical Physics

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Associative version of Henderson-Abraham-Barker theory is applied for the study of Mercedes-Benz model of water near hydrophobic surface. We calculated density profiles and adsorption coefficients using Percus-Yevick and soft mean spherical associative approximations. The results are compared with Monte Carlo simulation data. It is shown that at higher temperatures both approximations satisfactory reproduce the simulation data. For lower temperatures, soft mean spherical approximation gives good agreement at low and at high densities while in at mid range densities, the prediction is only qualitative. The formation of a depletion layer between water and hydrophobic surface was also demonstrated and studied.

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Applicability of a central force water model to study adsorption in disordered hydrophobic matrices—replica Ornstein–Zernike theory

Hribar-Lee

2023

AIP Advances

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A simple central force water model to study adsorption in random Lennard-Jones-like matrices has been studied using the replica Ornstein–Zernike integral equation theory in hypernetted-chain (HNC) approximation and in HNC+bridge approximation. The structure of water in obstacle matrices of different sizes was studied, showing that the model appropriately accounts for the hydrophobic hydration. By calculating the chemical potential of water in the model adsorbent, we have constructed the adsorption isotherm. Except for the cases of highly dispersed matrices, water gets excluded from the crowded hydrophobic environment, as expected experimentally.

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The Central Force Water Model at the Electrolyte-Electrode Interface: An Integral Equation Approach

Cited by 3 publications

References 0 publications

Tetrahedrality, hydrogen bonding and the density anomaly of the central force water model. A Monte Carlo study

Tetrahedrality, hydrogen bonding and the density anomaly of the central force water model. A Monte Carlo study

Mercedes–Benz water molecules near hydrophobic wall: Integral equation theories vs Monte Carlo simulations

Applicability of a central force water model to study adsorption in disordered hydrophobic matrices—replica Ornstein–Zernike theory

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