Diffusion limited evaporation of a binary liquid film

Chatwell, René Spencer; Heinen, Matthias; Vrabec, Jadran

doi:10.1016/j.ijheatmasstransfer.2018.12.030

Cited by 14 publications

(4 citation statements)

References 39 publications

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“…Some related simulation methods have been described previously in the literature. The heat and mass transfer through vapor-liquid interfaces during evaporation and condensation has been studied extensively in the literature using molecular simulation [1][2][3][4][5][6][7][8][9][10][11][12][13][14][15][16][17][18][19] or mesoscopic models such as density functional theory [8,13,17,[19][20][21][22][23]. Most of these studies consider a temperature gradient as the driving force of the heat and mass transfer.…”

Section: Introductionmentioning

confidence: 99%

Mass transfer through vapour–liquid interfaces: a molecular dynamics simulation study

et al. 2020

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A quasi-stationary molecular dynamics simulation method for studying mass transfer through vapourliquid interfaces of mixtures driven by gradients of the chemical potential based on the dual control volume (DCV) method is described and tested. The rectangular simulation volume contains three bulk domains: a liquid domain in middle with vapour on each side such that there are two vapour-liquid interfaces. The mass flux is generated by prescribing the chemical potential in control volumes in the vapour domains close to the outer boundary of the simulation volume. The simulation method was applied for studies of two binary Lennard-Jones mixtures: one in which a strong enrichment of the lowboiling component at the vapour-liquid interface is observed and another in which there is practically no enrichment. The two mixtures differ only in the dispersive interactions; their bulk diffusion coefficients are similar. Furthermore, the prescribed chemical potential difference was the same in all simulations.Nevertheless, important differences in the mass flux of the low-boiling component were observed for the two mixtures at all studied temperatures which might be related to the enrichment at the interfaces.

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Section: Introductionmentioning

confidence: 99%

Mass transfer through vapour–liquid interfaces: a molecular dynamics simulation study

et al. 2020

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“…Diffusion is one of the key processes in the context of mass transfer across interfaces. For instance, evaporation of liquids into a vapour phase driven by a chemical potential gradient is often rate-limited by diffusion [2]. Mass transport of one component in the presence of a stagnant gas, known as Stefan diffusion, often occurs during adsorption and condensation operations [27].…”

Section: Diffusion In the Supercritical Regionmentioning

confidence: 99%

Mass Transport Across Droplet Interfaces by Atomistic Simulations

Heinen

Homes

Guevara‐Carrion

et al. 2022

Fluid Mechanics and Its Applications

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Due to availability of powerful computers and efficient algorithms, physical processes occurring at the micrometer scale can nowadays be studied with atomistic simulations. In the framework of the collaborative research center SFB-TRR75 “Droplet dynamics under extreme ambient conditions”, investigations of the mass transport across vapour-liquid interfaces are conducted. Non-equilibrium molecular dynamics simulation is employed to study single- and two-phase shock tube scenarios for a simple noble gas-like fluid. The generated data show an excellent agreement with computational fluid dynamics simulations. Further, particle and energy flux during evaporation are sampled and analysed with respect to their dependence on the interface temperature, employing a newly developed method which ensures a stationary process. In this context, the interface properties between liquid nitrogen and hydrogen under strong gradients of temperature and composition are investigated. Moreover, the Fick diffusion coefficient of strongly diluted species in supercritical CO$$_{2}$$ 2 is predicted by equilibrium molecular dynamics simulation and the Green-Kubo formalism. These results are employed to assess the performance of several predictive equations from the literature.

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“…Heat transfer through vapor–liquid interfaces during evaporation and condensation has been frequently investigated in the literature using molecular simulations − and continuum models such as density functional theory (DFT). ,,,− This inherently involves mass transfer, but the focus of the studies is different from ours; furthermore, in most of these studies, only pure components were considered. Stationary mass transfer through pores, membranes, crystals, − and homogeneous fluid phases − induced by a gradient of the chemical potential has been the subject of several studies.…”

Section: Introductionmentioning

confidence: 99%

Mass Transfer through Vapor–Liquid Interfaces Studied by Non-Stationary Molecular Dynamics Simulations

et al. 2023

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Molecular dynamics (MD) simulations are highly attractive for studying the influence of interfacial effects, such as the enrichment of components, on the mass transfer through the interface. In a recent work, we have presented a steady-state MD simulation method for investigating this phenomenon and tested it using model mixtures with and without interfacial enrichment. The present study extends this work by introducing a nonstationary MD simulation method. A rectangular simulation box that contains a mixture of two components 1 + 2 with a vapor phase in the middle and two liquid phases on both sides is used. Starting from a vapor−liquid equilibrium state, a non-stationary molar flux of component 2 is induced by inserting particles of component 2 into the center of the vapor phase in a pulse-like manner. During the isothermal relaxation process, particles of component 2 pass through the vapor phase, cross the vapor−liquid interface, and enter the liquid phase. The system thereby relaxes into a new vapor−liquid equilibrium state. During the relaxation process, spatially resolved responses for the component densities, fluxes, and pressure are sampled. To reduce the noise and provide measures for the uncertainty of the observables, a set of replicas of simulations is carried out. The new simulation method was applied to study mass transfer in two binary Lennard-Jones mixtures: one that exhibits a strong enrichment of the low-boiling component 2 at the vapor− liquid interface and one that shows no enrichment. Even though both mixtures have similar transport coefficients in the bulk phases, the results for mass transfer differ significantly, indicating that the interfacial enrichment influences the mass transfer.

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Diffusion limited evaporation of a binary liquid film

Cited by 14 publications

References 39 publications

Mass transfer through vapour–liquid interfaces: a molecular dynamics simulation study

Mass transfer through vapour–liquid interfaces: a molecular dynamics simulation study

Mass Transport Across Droplet Interfaces by Atomistic Simulations

Mass Transfer through Vapor–Liquid Interfaces Studied by Non-Stationary Molecular Dynamics Simulations

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