Molecular Dynamics Study of Wetting and Adsorption of Binary Mixtures of the Lennard-Jones Truncated and Shifted Fluid on a Planar Wall

Heier, Michaela; Stephan, Simon; Diewald, Felix; Müller, Ralf; Langenbach, Kai; Hasse, Hans

doi:10.1021/acs.langmuir.1c00780

Cited by 27 publications

(30 citation statements)

References 66 publications

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“…The absence of the influence of the fluid–fluid interactions in the first adsorbate layer is a consequence of the low loadings in the present simulations. For stronger solid–fluid interactions, the occupancy in the first adsorbate layer increases and leads to a stronger interaction of the fluid particles, as we have shown in a recent study of adsorption and wetting with binary fluid mixtures …”

Section: Resultssupporting

confidence: 51%

“…A solid LJTS wall was obtained by choosing ε s = 100 ε A , as in previous studies. ,,,, The solid particles were arranged in a face-centered cubic (fcc) lattice with the (100) surface exposed to the fluid; the lattice constant was a = 1.55 σ. All wall particles took part in the simulation; the crystal configuration remained unchanged in all simulations, due to the high energy parameter of the solid.…”

Section: Molecular Simulationmentioning

confidence: 99%

“…The surface of the wall is in the x , z -plane of a Cartesian coordinate system, the y -axis is, hence, perpendicular to the surface. The wall was fixed at the bottom of the simulation box analogous to previous studies of Heier et al , Further information on the fixation is given in the Supporting Information. The wall consisted of six layers of LJTS-sites, that is, it is thicker than the cutoff radius of r c = 2.5 σ.…”

Section: Molecular Simulationmentioning

confidence: 99%

“…In a recent study of our group, we investigated the wetting and adsorption of binary fluid mixtures on planar walls with MD simulations and how the adsorbate layer influences the contact angle. 49 In contrast to the previous studies, the present MD study investigates the binary adsorption more generally, without being narrowly focused on a special phenomenon, such as the wetting transition. Our interest is on elucidating the influence of the dispersive interactions in the system on the adsorption for a wide range of conditions.…”

Section: ■ Introductionmentioning

confidence: 99%

“…Many studies in the literature have reported on the adsorption of binary Lennard-Jones mixtures on planar walls. ,− These studies were carried out with functional theories ,− or Monte Carlo (MC) simulations ,− and most of them focused on the investigation of wetting transitions, that is, prewetting and demixing on planar walls. ,,,− Kierlik and Rosinberg and Kierlik et al., however, focused on the comparison of DFT calculations with MC simulations, while Finn and Monson compared the ideal adsorbed solution theory and the two-dimensional adsorbate theory with MC simulations. In a recent study of our group, we investigated the wetting and adsorption of binary fluid mixtures on planar walls with MD simulations and how the adsorbate layer influences the contact angle …”

Section: Introductionmentioning

confidence: 99%

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Adsorption of Binary Mixtures of the Lennard-Jones Truncated and Shifted Fluid on Planar Walls

et al. 2021

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Gas phase adsorption of binary mixtures on planar walls in dispersive systems was studied by molecular dynamics simulations, extending a previous study on the adsorption of pure components. The interactions between all particles, fluid as well as solid, were described by the Lennard-Jones truncated and shifted potential with a cutoff radius of 2.5 σ. Two classes of fluid mixtures were studied: (a) symmetric mixtures, in which the pure components and also their interactions with the wall particles are the same but the unlike fluid–fluid interaction parameter is varied; (b) an asymmetric mixture, in which the dispersive energy of one fluid component was lowered, such that it becomes light-boiling. For the asymmetric mixture, both nonselective walls as well as walls with different selectivity for the two fluid components were investigated. Data on the surface excess, the thickness, and the structure of the adsorbate layer as well as on the selectivity were measured. The results give insight into how adsorption of binary mixtures is influenced by the different dispersive interactions between the fluids and between the fluids and the wall.

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Section: Resultssupporting

confidence: 51%

Section: Molecular Simulationmentioning

confidence: 99%

Section: Molecular Simulationmentioning

confidence: 99%

Section: ■ Introductionmentioning

confidence: 99%

Section: Introductionmentioning

confidence: 99%

See 3 more Smart Citations

Adsorption of Binary Mixtures of the Lennard-Jones Truncated and Shifted Fluid on Planar Walls

et al. 2021

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Vapor‐liquid interfacial properties of binary mixtures from molecular simulation and density gradient theory

Großmann,

Stephan,

Langenbach

et al. 2024

AIChE Journal

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Properties of the vapor‐liquid interface of 16 binary mixtures were studied using molecular dynamics simulations and density gradient theory in combination with the PCP‐SAFT equation of state. All binary combinations of the heavy‐boiling components (cyclohexane, toluene, acetone, and carbon tetrachloride) with the light‐boiling components (methane, carbon dioxide, hydrogen chloride, and nitrogen) were investigated at 0.7 times the critical temperature of the heavy‐boiling component in the whole composition range. Data on the surface tension, the enrichment, the relative adsorption, and the interfacial thickness, as well as for the vapor‐liquid equilibrium and Henry's law constant are reported. The binary interaction parameters were fitted to experimental data in a consistent way for all systems and both methods. Overall, the results from both methods agree well for all investigated properties. The interfacial properties of the different studied systems differ strongly. We show that these differences are directly related to the underlying phase equilibrium behavior.

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Molecular dynamics simulation of argon isochoric transition to supercritical state

Ran,

Bertola

2024

Engineering Reports

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The effect of the initial atoms distribution on the molecular dynamics (MD) simulation of a model atomic fluid (argon) is investigated for the case of the isochoric phase transition to the supercritical state. In particular, the case of uniformly distributed atoms in the simulation domain is compared with the case of separated liquid and vapor atoms. The sensitivity of simulations to asymmetric nanoscale perturbations in the boundary is also studied. Despite its high computational cost, the MD approach has the potential to successfully address long‐standing problems in computational fluid dynamics (CFD), especially those associated with mathematical singularities, such as contact angles, vortices, phase transitions and so forth. Unlike conventional CFD simulations, where the initial condition is the pressure or velocity distribution in the simulation domain, MD simulations also require the initial position of each molecule. Thus, it is important to understand whether a judicious choice of the initial distribution of molecules can reduce the overall computation time of the simulation. The evolution of the model fluid system during the phase transition was simulated using a Lennard‐Jones interatomic potential, corrected with the Lorentz–Berthelot mixing rule for the interactions with the solid walls. The system was allowed to relax until equilibrium, and then a Heaviside temperature step was applied to the wall to bring the system to supercritical conditions. Results show the initial choice of the atoms distribution can significantly affect the computational time, while the effect of asymmetric perturbations on the boundary is negligible.

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Molecular Dynamics Study of Wetting and Adsorption of Binary Mixtures of the Lennard-Jones Truncated and Shifted Fluid on a Planar Wall

Cited by 27 publications

References 66 publications

Adsorption of Binary Mixtures of the Lennard-Jones Truncated and Shifted Fluid on Planar Walls

Adsorption of Binary Mixtures of the Lennard-Jones Truncated and Shifted Fluid on Planar Walls

Vapor‐liquid interfacial properties of binary mixtures from molecular simulation and density gradient theory

Molecular dynamics simulation of argon isochoric transition to supercritical state

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