Coalescence Behavior of Water Nanoclusters:  Temperature and Size Effects

Liao, Ming-Liang; Ju, Shin‐Pon; Yang, Shenghui

doi:10.1021/jp066246t

Cited by 22 publications

(17 citation statements)

References 23 publications

(79 reference statements)

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“…The TIP3P water model − with a bond length r OH = 0.9572 Å and a bond angle θ HOH = 104.52° has been adopted for water molecules because it offers a sufficient description of intermolecular forces in water in MD simulations. The TIP3P water model specifies a three-site rigid water molecule with charges and Lennard-Jones parameters assigned to each of the three atoms.…”

Section: Simulationsmentioning

confidence: 99%

Regimes of Head-On Collisions of Equal-Sized Binary Droplets

Zhang

Luo

2019

Langmuir

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Through molecular dynamics simulations, head-on collision processes of two identical droplets with a diameter of 10.9 nm are elaborately scrutinized over a wide range of impact Weber numbers (from 6.7 to 1307) both in vacuum and in an ambient of nitrogen gas. As the impact Weber number exceeds a certain critical value, a hole or multiple holes in apparently random locations are observed in the disklike structure formed by two colliding droplets. We name this a new “hole regime” of droplet collisions, which has not yet been reported in previous studies. As the impact Weber number increases, the number of holes increases. The hole or holes may disappear unless a second critical impact Weber number is exceeded, when the merged droplet is likely to experience dramatic shattering. It is also found that the existence of ambient gas provides a “cushion effect” which resists droplet deformation, thus delaying or even preventing the appearance of hole formation and shattering regimes. Moreover, increasing ambient pressure suppresses hole formation. A model based on energy balance is proposed to predict droplet behaviors, which provides a more accurate estimate of the maximum spreading factor compared to previous models. Finally, we further extend the current nanoscale droplet collision regime map and analyze the similarities and dissimilarities between nano- and macroscale droplet collision. Our study extends the current understanding on nanodroplet collisions.

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Section: Simulationsmentioning

confidence: 99%

Regimes of Head-On Collisions of Equal-Sized Binary Droplets

Zhang

Luo

2019

Langmuir

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“…There are several MD simulations available that investigate the coalescence of drops in vacuum (Greenspan and Heath 1991, Svanberg et al 1998, Koplik et al 2002, Kalweit and Drikakis 2006, Liao et al 2007 or a gas phase (Wang et al 2015). Kalweit and Drikakis (2006) were able to depict the different interaction regimes that occur in gas/liquid systems (coalescence, stretching separation, and scattering) by varying the collision angle between water clusters of approximately 10,000 Lennard-Jones particles.…”

Section: Molecular Dynamicsmentioning

confidence: 99%

Drop coalescence in technical liquid/liquid applications: a review on experimental techniques and modeling approaches

Kamp

Villwock

Kraume

2016

Reviews in Chemical Engineering

125

106

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AbstractThe coalescence phenomenon of drops in liquid/liquid systems is reviewed with particular focus on its technical relevance and application. Due to the complexity of coalescence, a comprehensive survey of the coalescence process and the numerous influencing factors is given. Subsequently, available experimental techniques with different levels of detail are summarized and compared. These techniques can be divided in simple settling tests for qualitative coalescence behavior investigations and gravity settler design, single-drop coalescence studies at flat interfaces as well as between droplets, and detailed film drainage analysis. To model the coalescence rate in liquid/liquid systems on a technical scale, the generic population balance framework is introduced. Additionally, different coalescence modeling approaches are reviewed with ascending level of detail from empirical correlations to comprehensive film drainage models and detailed computational fluid and particle dynamics.

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“…They can calculate the physical characteristics of simulation systems and obtain microscopic details that could not be observed directly in experiments. As a powerful tool for investigating droplet behaviors, MD simulations have been widely used by many researchers. − In the current work, the electrocoalescence behaviors of two unequally sized conducting droplets are evaluated by MD simulations. The effects of the electric field strength and droplet radius on the electrocoalescence behaviors of two unequally sized droplets are also investigated.…”

Section: Introductionmentioning

confidence: 99%

Molecular Dynamics Simulations of the Electrocoalescence Behaviors of Two Unequally Sized Conducting Droplets

et al. 2019

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The electrocoalescence of droplets plays a crucial role in various fields. However, studies on the effects of droplet radius on the electrocoalescence behaviors of droplets have not been conducted until now. In this work, the electrocoalescence behaviors of two unequally sized conducting droplets are investigated via molecular dynamics (MD) simulations. The influences of electric field strength and droplet radius on the electrocoalescence behaviors of two unequally sized droplets are investigated. When the electric field strength increases, the contact cone angle between the droplets increases, and the two droplets are more likely to partially coalesce and bounce. When the radius of the smaller droplet between the two droplets increases at the same electric field strength, the contact cone angle, daughter droplet size, and ions in the daughter droplet increase, whereas the critical electric field strength (E d ) for generating the daughter droplet decreases. Furthermore, the daughter droplet is ejected from the smaller droplet when the two droplets have different radii.

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Coalescence Behavior of Water Nanoclusters: Temperature and Size Effects

Cited by 22 publications

References 23 publications

Regimes of Head-On Collisions of Equal-Sized Binary Droplets

Regimes of Head-On Collisions of Equal-Sized Binary Droplets

Drop coalescence in technical liquid/liquid applications: a review on experimental techniques and modeling approaches

Molecular Dynamics Simulations of the Electrocoalescence Behaviors of Two Unequally Sized Conducting Droplets

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