Self-diffusion processes of water molecules near the surface of sodium octanoate micelles studied by molecular dynamics computer experiments

2008 ◽  
pp. 158-161 ◽  
Author(s):  
H. Kuhn ◽  
H. Rehage
Keyword(s):  
Molecular Dynamics ◽  
Diffusion Processes ◽  
Computer Experiments ◽  
Water Molecules ◽  
Sodium Octanoate ◽  
Self Diffusion

Study on Diffusion Processes of Water and Proton in PEM Using Molecular Dynamics Simulation

2011 ◽  
Vol 704-705 ◽  
pp. 1266-1272 ◽  
Author(s):  
Lei Chen ◽  
Wen Quan Tao
Keyword(s):  
Experimental Data ◽  
Molecular Dynamics ◽  
Water Content ◽  
Diffusion Processes ◽  
Calculation Model ◽  
Dynamics Simulation ◽  
Water Molecules ◽  
Hydrogen Ions ◽  
Model Cell ◽  
Dynamics Calculation

In this paper a molecular dynamics calculation model for the Nafion 117 membrane is constructed by Materials Studio (MS) software platform to study its micro-structure and transport properties. Based on the calculation model, cell structures of different water content of Nafion 117 membrane are obtained and the predicted density values of simulated cell are in good agreement with experimental data. Meanwhile, the diffusion processes of water molecules and hydrogen ions in the membrane are studied, respectively. The predicted diffusion coefficients of both water molecules and hydrogen ions increase with the water content, which agrees well with the variation trend of experimental data. The reasons for the deviation between numerical results and the experiment values in literature are analyzed.

Molecular Dynamics Simulation of Self-Diffusion Processes in Titanium in Bulk Material, on Grain Junctions and on Surface

2014 ◽  
Vol 118 (33) ◽  
pp. 6685-6691 ◽  
Author(s):  
Gennady B. Sushko ◽  
Alexey V. Verkhovtsev ◽  
Alexander V. Yakubovich ◽  
Stefan Schramm ◽  
Andrey V. Solov’yov
Keyword(s):  
Molecular Dynamics ◽  
Molecular Dynamics Simulation ◽  
Diffusion Processes ◽  
Bulk Material ◽  
Dynamics Simulation ◽  
Self Diffusion

Self-diffusion processes of copper adatom on Cu(110) surface by molecular dynamics simulations

Vacuum ◽  
1998 ◽  
Vol 50 (1-2) ◽  
pp. 165-169 ◽  
Author(s):  
G.A. Evangelakis ◽  
D.G. Papageorgiou ◽  
GC Kallinteris ◽  
ChE Lekka ◽  
NI Papanicolaou
Keyword(s):  
Molecular Dynamics ◽  
Molecular Dynamics Simulations ◽  
Diffusion Processes ◽  
Self Diffusion ◽  
Dynamics Simulations

Structure and Self-Diffusion of Water Molecules in Chabazite:  A Molecular Dynamics Study

2007 ◽  
Vol 111 (40) ◽  
pp. 14707-14712 ◽  
Author(s):  
Steffen Jost ◽  
Parthapratim Biswas ◽  
Andreas Schüring ◽  
Jörg Kärger ◽  
Philippe A. Bopp ◽  
...  
Keyword(s):  
Molecular Dynamics ◽  
Water Molecules ◽  
Self Diffusion

scholarly journals The Impact of the Electric Field on Surface Condensation of Water Vapor: Insight from Molecular Dynamics Simulation

Nanomaterials ◽  
2019 ◽  
Vol 9 (1) ◽  
pp. 64 ◽  
Author(s):  
Qin Wang ◽  
Hui Xie ◽  
Zhiming Hu ◽  
Chao Liu
Keyword(s):  
Molecular Dynamics ◽  
Water Vapor ◽  
Electric Field ◽  
Intermolecular Forces ◽  
Dynamics Simulation ◽  
Water Molecules ◽  
Attraction Force ◽  
Condensation Rate ◽  
Shape Transformation ◽  
The Impact

In this study, molecular dynamics simulations were carried out to study the coupling effect of electric field strength and surface wettability on the condensation process of water vapor. Our results show that an electric field can rotate water molecules upward and restrict condensation. Formed clusters are stretched to become columns above the threshold strength of the field, causing the condensation rate to drop quickly. The enhancement of surface attraction force boosts the rearrangement of water molecules adjacent to the surface and exaggerates the threshold value for shape transformation. In addition, the contact area between clusters and the surface increases with increasing amounts of surface attraction force, which raises the condensation efficiency. Thus, the condensation rate of water vapor on a surface under an electric field is determined by competition between intermolecular forces from the electric field and the surface.

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