Molecular Dynamics Study on Nanoparticle Collision and Coalescence

Zhang, Yiyang

doi:10.1007/978-3-662-53615-5_4

Cited by 2 publications

(4 citation statements)

References 96 publications

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“…42 In 2007, Liao and co-workers studied the temperature and size effects on the coalescence of water nanodroplets. 43 More recently, electrocoalescence of water nanodroplets with dissolved KCl has been studied by Wang et al 44,45 In addition to the studies of the coalescence of water droplets, the coalescence of silver nanoparticles, 46 TiO 2 nanoparticles, 47 and ZnSe nanoparticles 48 were also reported.…”

Section: Introductionmentioning

confidence: 99%

“…Not only have numerical and DPD simulations been used to study droplet coalescence but also molecular dynamics (MD) simulations have played an important role in elucidating the molecular mechanisms of coalescence at molecular scales. In most MD studies, dynamical runs beginning from nonequilibrium configurations were performed to study the dynamics of coalescence of either water − or metal nanodroplets. − Zhao and Choi reported the coalescence process of equal-sized nanoscale water droplets, in which there were 100 water molecules per droplet in both vacuum and n -heptane cases . In 2007, Liao and co-workers studied the temperature and size effects on the coalescence of water nanodroplets .…”

Section: Introductionmentioning

confidence: 99%

“…In 2007, Liao and co-workers studied the temperature and size effects on the coalescence of water nanodroplets . More recently, electrocoalescence of water nanodroplets with dissolved KCl has been studied by Wang et al , In addition to the studies of the coalescence of water droplets, the coalescence of silver nanoparticles, TiO 2 nanoparticles, and ZnSe nanoparticles were also reported. In the studies of free energy profiles of bimetallic nanoparticles, Farigliano et al used two-dimensional well-tempered metadynamics to reconstruct a free energy profile of the coalescence of cobalt (Co) and gold (Au) nanoparticles as a function of the distance between the two centers of mass of clusters and the radius of gyration .…”

Section: Introductionmentioning

confidence: 99%

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Free Energy and Dynamics of Water Droplet Coalescence

Pak

Tse

2018

J. Phys. Chem. C

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Droplet coalescence is a critical issue in atmospheric sciences. In this work, the coalescence of water nanodroplets was studied by performing equilibrium and nonequilibrium molecular dynamics simulations. To understand the intrinsic nature of the process, we obtained the free energy change as a function of droplet size and droplet–droplet distance. We decomposed the free energy change ΔF into energetic ΔU and entropic TΔS contributions to understand the molecular details. ΔU was dominated by the change in Coulomb interactions, which strongly correlated with the change in the number of hydrogen bonds. We found a strong positive correlation between the mobility of water molecules and TΔS. To analyze the dynamics, two colliding water droplets of the same size were given different initial speeds, impact parameters, and collision angles. We found when the collision is head-on, the time for thorough mixing between interfacial and bulk molecules decreases when the initial speed increases, whereas when the collision is off-center, the induced torque significantly increases the mixing time, which can last up to hundreds of picoseconds. The initial impact of a collision can push the interfacial molecules away from the center of mass and provide an evaporation mechanism of the interfacial/adsorbed molecules on the droplet.

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Section: Introductionmentioning

confidence: 99%

Section: Introductionmentioning

confidence: 99%

Section: Introductionmentioning

confidence: 99%

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Free Energy and Dynamics of Water Droplet Coalescence

Pak

Tse

2018

J. Phys. Chem. C

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“…Simulations on pure water droplet coalescence in the gas phase − or on a super-hydrophobic surface to examine the coalescence-induced jumping were carried out. , Recently, our group has just studied the thermodynamics and dynamics of coalescence of pure water droplets . In addition to the case of pure water droplets, MD simulation studies on the coalescence of metal nanodroplets − and electrocoalescence of conducting droplets − were also reported.…”

Section: Introductionmentioning

confidence: 99%

Free Energy and Dynamics of Organic-Coated Water Droplet Coalescence

Pak

Tse

2020

J. Phys. Chem. C

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Organic matter is prevalent in the atmosphere. How such organic matter affects droplet coalescence is a critical issue in atmospheric sciences. In this paper, we investigated the effects of three different organic coatings formed by benzoic acid, heptanoic acid, and pimelic acid on coalescence. We studied the thermodynamics of coalescence by calculating the free energy change and decomposed it into energetic ΔU and entropic TΔS contributions to understand the molecular details. ΔU was primarily determined by the flexibility of the organic compound, its solubility in water, and hydrogen bond networks. We found a strong positive correlation between TΔS and the mobility of water and organic molecules. To understand the dynamics of coalescence, we studied collisions between two organic-coated water droplets of the same size at various initial speeds, impact parameters, and collision angles and reported the critical speeds at which coalescence transitions to separation/shattering. We showed that when a collision of the droplets leads to shattering, an organic coating can influence the size distribution of particulate matter that has implications for air pollution. We also discovered that collisions of organic-coated droplets can often induce rotations.

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Molecular Dynamics Study on Nanoparticle Collision and Coalescence

Cited by 2 publications

References 96 publications

Free Energy and Dynamics of Water Droplet Coalescence

Free Energy and Dynamics of Water Droplet Coalescence

Free Energy and Dynamics of Organic-Coated Water Droplet Coalescence

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