Dependence of the condensate chemical potential on droplet size in thermodynamics of heterogeneous nucleation within the gradient DFT

Щекин, А. К.; Lebedeva, T. S.; Tatyanenko, D. V.

doi:10.1016/j.fluid.2016.02.025

Cited by 14 publications

(2 citation statements)

References 33 publications

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“…A major reason for the interest in the curvature dependence of surface tension is that it has a significant impact on the nucleation rates predicted by Classical Nucleation Theory since it affects the work of formation for a critical cluster. 13,[19][20][21][22][23][24][25][26] For pure water droplets nucleating in supersaturated vapor, incorporating the curvature dependence of the surface tension improves the agreement between the theory and the experimental results; 27,28 the hope is that this also holds true for other substances and even for mixtures. Other applications of the Helfrich expansion include elastic properties of biological membranes, 15,29 highly curved films, 16 and wetting at the nanoscale.…”

Section: Introductionmentioning

confidence: 99%

Tolman lengths and rigidity constants of multicomponent fluids: Fundamental theory and numerical examples

Aasen

Blokhuis

Wilhelmsen

2018

The Journal of Chemical Physics

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The curvature dependence of the surface tension can be described by the Tolman length (first-order correction) and the rigidity constants (second-order corrections) through the Helfrich expansion. We present and explain the general theory for this dependence for multicomponent fluids and calculate the Tolman length and rigidity constants for a hexane-heptane mixture by use of square gradient theory. We show that the Tolman length of multicomponent fluids is independent of the choice of dividing surface and present simple formulae that capture the change in the rigidity constants for different choices of dividing surface. For multicomponent fluids, the Tolman length, the rigidity constants, and the accuracy of the Helfrich expansion depend on the choice of path in composition and pressure space along which droplets and bubbles are considered. For the hexane-heptane mixture, we find that the most accurate choice of path is the direction of constant liquid-phase composition. For this path, the Tolman length and rigidity constants are nearly linear in the mole fraction of the liquid phase, and the Helfrich expansion represents the surface tension of hexane-heptane droplets and bubbles within 0.1% down to radii of 3 nm. The presented framework is applicable to a wide range of fluid mixtures and can be used to accurately represent the surface tension of nanoscopic bubbles and droplets.

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Section: Introductionmentioning

confidence: 99%

Tolman lengths and rigidity constants of multicomponent fluids: Fundamental theory and numerical examples

Aasen

Blokhuis

Wilhelmsen

2018

The Journal of Chemical Physics

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“…When investigating the condensation behavior of water vapor, [16,17] the classical nucleation theory [16,18] (CNT) suggested the homogeneous nucleation of a single substance (HON) problem, [19] which may also be applied to the nucleation process of solutions, [20] metal quenching, and other phases. Other theoretical models of nucleation have been developed to study more complex nucleation processes, including the nucleation density flooding model, [21] the diffusion interface model, [22] and the multistep nucleation model. [23] The idealized hard sphere model [24] and the Lennard-Jones fluid [25] are two examples of simplified theoretical models that can be used to study nucleation.…”

Section: The Process By Which Inclusions Form In Steelmentioning

confidence: 99%

Research Status of Numerical Simulation of Nonmetallic Inclusions Interfacial Removal

Sun

Yang

et al. 2023

steel research int.

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The removal of inclusions in liquid steel has always been the focus of research, and the removal of inclusions is mainly through the process of the inclusion through the slag–steel interface. The inclusion removal process can be subdivided into inclusions in molten steel grew up rise, in steel–slag interface through separation, adsorb dissolved in molten slag 3 steps. Based on the microscopic process of three steps, this article summarizes and discusses the mathematical model, fluid mechanics model, and experimental verification method of inclusion removal process, analyzes limiting and influencing factors of inclusion removal process, and comprehensively describes the numerical simulation research progress of inclusion removal process. With the development of numerical simulation techniques and experimental equipment, some progress has been made in the study of interfacial removal of inclusions. The inclusion interface removal behavior can be analyzed semiquantitatively based on dynamic force model. The computational fluid dynamics model has advantages in studying the phenomena of the inclusion interface, and the phase‐field method is often used to simulate the removal process of the inclusion interface. The combination of water model and numerical simulation, high‐temperature laser confocal method, and other methods is of great help to explore the interface behavior of inclusions.

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Thermodynamically stable nanodroplets and nanobubbles

Щекин

2023

Russ Chem Bull

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Dependence of the condensate chemical potential on droplet size in thermodynamics of heterogeneous nucleation within the gradient DFT

Cited by 14 publications

References 33 publications

Tolman lengths and rigidity constants of multicomponent fluids: Fundamental theory and numerical examples

Tolman lengths and rigidity constants of multicomponent fluids: Fundamental theory and numerical examples

Research Status of Numerical Simulation of Nonmetallic Inclusions Interfacial Removal

Thermodynamically stable nanodroplets and nanobubbles

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