Molecular theory on dielectric constant at interfaces: A molecular dynamics study of the water/vapor interface

2011 ◽  
Vol 134 (23) ◽  
pp. 234705 ◽  
Keyword(s):  
Molecular Dynamics ◽  
Dielectric Constant ◽  
Water Vapor ◽  
Molecular Theory ◽  
Vapor Interface

scholarly journals Ab initio molecular dynamics simulation of liquid water and water–vapor interface

2001 ◽  
Vol 115 (21) ◽  
pp. 9815-9820 ◽  
Author(s):  
Peter Vassilev ◽  
Christoph Hartnig ◽  
Marc T. M. Koper ◽  
Frédéric Frechard ◽  
Rutger A. van Santen
Keyword(s):  
Molecular Dynamics ◽  
Water Vapor ◽  
Molecular Dynamics Simulation ◽  
Ab Initio ◽  
Liquid Water ◽  
Dynamics Simulation ◽  
Ab Initio Molecular Dynamics ◽  
Vapor Interface

scholarly journals Surface behavior of amphiphiles in aqueous solution: a comparison between different pentanol isomers

2015 ◽  
Vol 17 (21) ◽  
pp. 14036-14044 ◽  
Author(s):  
M.-M. Walz ◽  
C. Caleman ◽  
J. Werner ◽  
V. Ekholm ◽  
D. Lundberg ◽  
...  
Keyword(s):  
Molecular Dynamics ◽  
Aqueous Solution ◽  
Water Vapor ◽  
Surface Structure ◽  
Photoelectron Spectroscopy ◽  
Md Simulation ◽  
Molecular Level ◽  
Vapor Interface ◽  
X Ray ◽  
Surface Behavior

Molecular-level understanding of concentration-dependent changes in the surface structure of different amphiphilic isomers at the water–vapor interface was gained by molecular dynamics (MD) simulation and X-ray photoelectron spectroscopy (XPS).

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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