scholarly journals Analysis on wetting and local dynamic properties of single water droplet on a polarized solid surface: A molecular dynamics study

2011 ◽  
Vol 135 (1) ◽  
pp. 014703 ◽  
Author(s):  
D. Surblys ◽  
Y. Yamaguchi ◽  
K. Kuroda ◽  
T. Nakajima ◽  
H. Fujimura
Keyword(s):  
Molecular Dynamics ◽  
Solid Surface ◽  
Water Droplet ◽  
Dynamic Properties ◽  
Local Dynamic

Molecular Dynamics Simulation of Electrically-Assisted Spreading of an Ionically Conducting Water Droplet

2013 ◽  
Author(s):  
Fenhong Song ◽  
Ben Q. Li ◽  
Chao Liu
Keyword(s):  
Molecular Dynamics ◽  
Electric Field ◽  
Solid Surface ◽  
Water Droplet ◽  
Negative Ions ◽  
Ion Concentration ◽  
Dynamics Simulation ◽  
Water Molecules ◽  
Pure Liquid ◽  
Freely Moving

Molecular dynamics simulations are performed to study the spreading behavior of a nanosized water droplet that contains freely moving ions subject to an imposed electric field parallel to a solid surface. Results show that positive and negative ions respond to the applied electric field in a different manner, whereas water molecules are polarized by realigning themselves in the electric field. These localized behaviors of the ions and polarized molecules define the droplet deformation and spreading on a solid substrate. Both the ion concentration and the strength of the applied field play an important role in re-alignment of the polarized water molecules and in the movement of ions. The existence of the freely moving ions causes the droplet to spread differently from the pure liquid. It is observed that an ionically conducting water droplet undergoes the asymmetric-to-symmetric spreading transition at about the field strength of 0.05V/Å, which is considerably smaller than the same sized water droplet without ions. Also, the ionically conducting droplet completely wets the solid surface in the presence of a strong electric field.

Molecular Analysis on the Dynamic Properties of Water Droplet at Solid-Liquid Interface Based on MD Simulations

2011 ◽  
Author(s):  
Yasutaka Yamaguchi ◽  
Donatas Surblys ◽  
Satoshi Nakaoka ◽  
Koji Kuroda ◽  
Tadashi Nakajima ◽  
...  
Keyword(s):  
Electric Charge ◽  
Solid Surface ◽  
Water Droplet ◽  
Dynamic Properties ◽  
Rotational Diffusion ◽  
Local Equilibrium ◽  
Charged Surface ◽  
Surface Charges ◽  
Absolute Value ◽  
The Absolute

Molecular dynamics simulations of single water or water-IPA (Isopropyl-alcohol) mixture droplets on a solid surface were performed. The interaction for solid-water molecules was modeled as the combination of L-J and Coulomb potentials, and the effects of Coulomb interaction were independently investigated by appending arbitrary electric charge as a parameter on the solid surface. The water droplet became more wettable both with positive and negative surface charges as the absolute value of the electric charge increased, and the cosine of the contact angle was roughly a linear function of the absolute value of the electric charge although the correlation was obviously different between positive and negative charge values. Multiple molecular orientations seemed possible as local equilibrium states near the adsorption layer on negatively charged surface, and the mean rotational diffusion was higher there. On the other hand, mean rotational diffusion was reduced in the vicinity of the positively charged surface.

Systematic Comparison of the Structural and Dynamic Properties of Commonly Used Water Models for Molecular Dynamics Simulations

2021 ◽  
Author(s):  
Sachini P. Kadaoluwa Pathirannahalage ◽  
Nastaran Meftahi ◽  
Aaron Elbourne ◽  
Alessia C. G. Weiss ◽  
Chris F. McConville ◽  
...  
Keyword(s):  
Molecular Dynamics ◽  
Molecular Dynamics Simulations ◽  
Dynamic Properties ◽  
Systematic Comparison ◽  
Water Models ◽  
Dynamics Simulations

Ab initio molecular dynamics study on local structure and dynamic properties of liquid Ni62Nb38 alloy

2021 ◽  
Vol 27 ◽  
pp. 102207
Author(s):  
Feiyun Chen ◽  
Chengcheng Cao ◽  
Qiu Zhong ◽  
Jianjun Liu ◽  
Liping Yang ◽  
...  
Keyword(s):  
Molecular Dynamics ◽  
Ab Initio ◽  
Local Structure ◽  
Dynamic Properties ◽  
Ab Initio Molecular Dynamics

A molecular dynamics study on growth of condensation film on a solid surface

2009 ◽  
Vol 9 (3/4/5) ◽  
pp. 262 ◽  
Author(s):  
Ya Ling He ◽  
Jie Sun ◽  
Yin Shi Li ◽  
Wen Quan Tao
Keyword(s):  
Molecular Dynamics ◽  
Solid Surface
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