Molecular Dynamics Simulations of Nanoscale Water Jet

2008 ◽  
Author(s):  
Jau-Wen Lin ◽  
Shu-Xian Chu
Keyword(s):  
Molecular Dynamics ◽  
Molecular Dynamics Simulations ◽  
Flow Rate ◽  
Formation Process ◽  
Water Droplet ◽  
Droplet Formation ◽  
Droplet Shape ◽  
Physical Insight ◽  
Dynamics Simulations ◽  
Nozzle Opening

This paper represents molecular dynamics simulations of pressurized ejection of water nanojet and water droplet formation process. In the simulations, the effects of nozzle opening size, pressing force and temperature on the nano water droplet formation are investigated. The relation of droplet shape with flow rate at the nozzle opening is also discussed. The data from these simulations are analyzed to get a physical insight view of nano water droplet formation.

scholarly journals Microstructure formation and macroscopic dynamics of ferrofluid emulsion in rotating magnetic field

2018 ◽  
Vol 185 ◽  
pp. 09004 ◽  
Author(s):  
Anastasia Kolesnikova ◽  
Arthur Zakinyan ◽  
Yuri Dikansky
Keyword(s):  
Magnetic Field ◽  
Molecular Dynamics ◽  
Field Strength ◽  
Molecular Dynamics Simulations ◽  
Time Evolution ◽  
Formation Process ◽  
Rotating Magnetic Field ◽  
Microstructure Formation ◽  
Water Emulsion ◽  
Dynamics Simulations

The ferrofluid-in-water emulsion has been produced and studied. The microstructure formation in a flat layer of such emulsion under the action of in-plane rotating magnetic field has been observed. Several microstructure types have been found such as chain-like aggregates, disc-like clusters, branching and space-occupying structures. The time evolution of the formation process has been analysed. The revealed microstructures have been computationally investigated by molecular dynamics simulations. The microstructure dynamics in ferrofluid emulsions manifests itself in macroscopic mechanical effects. We analysed the appearance of macroscopic torque on a ferrofluid emulsion sample in a rotating magnetic field. The value of the torque has been measured as a function of magnetic field strength and frequency.

scholarly journals Achilles: A Tool for Contact Angle Estimation from Molecular Dynamics Simulations

2021 ◽  
Author(s):  
Sumith Yesudasan
Keyword(s):  
Molecular Dynamics ◽  
Contact Angle ◽  
Molecular Dynamics Simulations ◽  
Water Droplet ◽  
Dynamics Simulation ◽  
Hydrophilic Surfaces ◽  
Interfacial Physics ◽  
Droplet Liquid ◽  
Dynamics Simulations ◽  
Molecular Dynamics Results

In this work, a tool for estimating the contact angle from the molecular dynamics simulations is developed and presented. The tool (Achilles) can detect water droplet on hydrophobic and hydrophilic surfaces. The tool can reconstruct the droplets broken across the periodic boundaries. Further a neighbor density based accurate filter is used to find the droplet liquid vapor interface and a circle is fitted using it after removing the dense layers of water next to solid surface. This fitted circle is solved for contact angle and results are outputted in the form of graphical images and text. The entire content of the internal computations of the tool is broken down into 4 phases and users can monitor the outcomes at every phase through output images. The tool is tested using sample molecular dynamics results of water droplet on hydrophobic and hydrophilic surfaces. We believe this tool can be a good addition to the molecular dynamics simulation community who work on the interfacial physics, droplet evaporation, super hydrophobic surfaces, and wettability etc.

scholarly journals Permeation of Water Nanodroplets on Carbon Nanotubes Forests

MRS Advances ◽  
2017 ◽  
Vol 2 (02) ◽  
pp. 123-128
Author(s):  
Ygor M. Jaques ◽  
Douglas S. Galvao
Keyword(s):  
Carbon Nanotubes ◽  
Molecular Dynamics ◽  
Carbon Nanotube ◽  
Molecular Dynamics Simulations ◽  
Pore Size ◽  
Water Droplet ◽  
Nanotube Arrays ◽  
Carbon Nanotube Arrays ◽  
Tube Arrays ◽  
Dynamics Simulations

ABSTRACT Fully atomistic molecular dynamics simulations were carried out to investigate how a liquid-like water droplet behaves when into contact with a nanopore formed by carbon nanotube arrays. We have considered different tube arrays, varying the spacing between them, as well as, different chemical functionalizations on the uncapped nanotubes. Our results show that simple functionalizations (for instance, hydrogen ones) allow tuning up the wetting surface properties increasing the permeation of liquid inside the nanopore. For functionalizations that increase the surface hydrophilicity, even when the pore size is significantly increased the droplet remains at the surface without tube permeation.

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