Molecular dynamics study of multicomponent droplet dissolution in a sparingly miscible liquid

Maheshwari, Shantanu; Hoef, Martin van der; Prosperetti, Andréa; Lohse, Detlef

doi:10.1017/jfm.2017.732

Cited by 16 publications

(13 citation statements)

References 27 publications

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“…Note that not only the dissolution of sessile binary droplets with the resulting Marangoni flows is highly non-trivial, as elaborated above, but even the dissolution of spherical binary droplets in the bulk: The reason is that, due to selective dissolution, concentration gradients inside the droplet between its surface and its bulk can arise [144]. These can lead to considerable memory effects (in particular for small droplets), which do not exist for the dissolution of a pure droplet [144][145][146].…”

Section: Droplets In Concentration Gradients Emerging From Phase Tranmentioning

confidence: 99%

Physicochemical hydrodynamics of droplets out of equilibrium

2020

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Droplets abound in nature and technology. In general, they are multicomponent, and, when out of equilibrium, with gradients in concentration, implying flow and mass transport. Moreover, phase transitions can occur, with either evaporation, solidification, dissolution, or nucleation of a new phase. The droplets and their surrounding liquid can be binary, ternary, or contain even more components, and with several even in different phases. In the last two decades the rapid advances in experimental and numerical fluid dynamical techniques has enabled major progress in our understanding of the physicochemical hydrodynamics of such droplets, further narrowing the gap from fluid dynamics to chemical engineering and colloid & interfacial science and arriving at a quantitative understanding of multicomponent and multiphase droplet systems far from equilibrium, and aiming towards a one-to-one comparison between experiments and theory or numerics. This review will discuss various examples of the physicochemical hydrodynamics of droplet systems far from equilibrium and our present understanding of them. These include immiscible droplets in a concentration gradient, coalescence of droplets of different liquids, droplets in concentration gradients emerging from chemical reactions (including droplets as microswimmers) and phase transitions such as evaporation, solidification, dissolution, or nucleation, and droplets in ternary liquids, including solvent exchange, nano-precipitation, and the so-called ouzo effect. We will also discuss the relevance of the physicochemical hydrodynamics of such droplet systems for many important applications, including in chemical analysis and diagnostics, microanalysis, pharmaceutics, synthetic chemistry and biology, chemical and environmental engineering, the oil and remediation industries, inkjet-printing, for micro-and nano-materials, and in nanotechnolgoy.

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Section: Droplets In Concentration Gradients Emerging From Phase Tranmentioning

confidence: 99%

Physicochemical hydrodynamics of droplets out of equilibrium

2020

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“…Conversely, using molecular dynamics simulations, Lohse et al demonstrated that dissolved gas was one of the conditions required for nucleation of a NB and investigated its impact on the NP growth dynamics. 88 The authors found that dissolved gas above a certain threshold concentration could dramatically facilitate vapor NB nucleation due to the formation of gaseous weak spots in the surrounding liquid.…”

Section: Light-direct-responsive Nbsmentioning

confidence: 99%

Stimuli-responsive nanobubbles for biomedical applications

et al. 2021

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“…They employed thermodynamic equilibrium constraints at the interface with the adoption of the UNIQUAC model, which is frequently applied in the description of phase equilibria. Molecular dynamics simulations were performed by Maheshwari et al (2017) with the conclusion of the importance of the interaction between the drop constituents and the host liquid during multicomponent drop dissolution. All these studies focus on the investigation of pure diffusion processes.…”

Section: Introductionmentioning

confidence: 99%

Microdroplet nucleation by dissolution of a multicomponent drop in a host liquid

et al. 2019

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Multicomponent liquid drops in a host liquid are very relevant in various technological applications. Their dissolution or growth dynamics is complex. Differences in solubility between the drop components combined with the solutal Marangoni effect and natural convections contribute to this complexity, which can be even further increased in combination with the ouzo effect, i.e., the spontaneous nucleation of microdroplets due to composition-dependent miscibilities in a ternary system. The quantitive understanding of this combined process is important for applications in industry, particularly for modern liquid-liquid microextraction processes. In this work, as a model system, we experimentally and theoretically explore water/ethanol drops dissolving in anethole oil. During the dissolution, we observed two types of microdroplets nucleation, namely water microdroplet nucleation in the surrounding oil at drop midheight and oil microdroplet nucleation in the aqueous drop, again at midheight. The nucleated oil microdroplets are driven by Marangoni flows inside the aqueous drop and evolve into microdroplets rings. A one-dimensional multiphase and multicomponent diffusion model in combination with thermodynamical equilibrium theory is proposed to predict the behavior of spontaneous emulsification, i.e. the microdroplet nucleation, that is triggered by diffusion. A scale analysis together with experimental investigations of the fluid dynamics of the system reveals that both the solutal Marangoni flow inside the drop and the buoyancy-driven flow in the host liquid influence the diffusion-triggered emulsification process. Our work provides a physical understanding of the microdroplet nucleation by dissolution of a multicomponent drop in a host liquid.

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Molecular dynamics study of multicomponent droplet dissolution in a sparingly miscible liquid

Cited by 16 publications

References 27 publications

Physicochemical hydrodynamics of droplets out of equilibrium

Physicochemical hydrodynamics of droplets out of equilibrium

Stimuli-responsive nanobubbles for biomedical applications

Microdroplet nucleation by dissolution of a multicomponent drop in a host liquid

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