Reactive Molecular Dynamics of the Initial Oxidation Stages of Ni(111) in Pure Water: Effect of an Applied Electric Field

2012 ◽  
Vol 116 (48) ◽  
pp. 11796-11805 ◽  
Author(s):  
O. Assowe ◽  
O. Politano ◽  
V. Vignal ◽  
P. Arnoux ◽  
B. Diawara ◽  
...  
Keyword(s):  
Molecular Dynamics ◽  
Electric Field ◽  
Applied Electric Field ◽  
Pure Water ◽  
Water Effect ◽  
Initial Oxidation ◽  
Reactive Molecular Dynamics

Influence of an external electric field on the deprotonation reactions of an Fe3+-solvated molecule: a reactive molecular dynamics study

2020 ◽  
Vol 22 (11) ◽  
pp. 6291-6299 ◽  
Author(s):  
Qiaofeng Gao ◽  
Yong Han ◽  
Pengyuan Liang ◽  
Jie Meng
Keyword(s):  
Molecular Dynamics ◽  
Electric Field ◽  
External Electric Field ◽  
Md Simulations ◽  
Reactive Molecular Dynamics

An EEF can promote deprotonation reactions of Fe3+ using associated methods of MD simulations and experiments.

LIQUID CRYSTLASLIGHT SCATTERING BY FLUCTUATIONS INDUCED BY AN APPLIED ELECTRIC FIELD IN A NEMATIC LIQUID CRYSTAL (APAPA)

1972 ◽  
Vol 33 (C1) ◽  
pp. C1-63-C1-67 ◽  
Author(s):  
M. BERTOLOTTI ◽  
B. DAINO ◽  
P. Di PORTO ◽  
F. SCUDIERI ◽  
D. SETTE
Keyword(s):  
Liquid Crystal ◽  
Electric Field ◽  
Nematic Liquid Crystal ◽  
Applied Electric Field

Improved technique for measuring mechanical deformations induced by an applied electric field to an organic insulator

2012 ◽  
Vol 15 (2-3) ◽  
pp. 127-139
Author(s):  
Tung Tran Anh ◽  
Laurent Berquez ◽  
Laurent Boudou ◽  
Juan Martinez-Vega ◽  
Alain Lacarnoy
Keyword(s):  
Electric Field ◽  
Applied Electric Field ◽  
Mechanical Deformations ◽  
Improved Technique

scholarly journals Reactive molecular dynamics simulation of the high-temperature pyrolysis of 2,2′,2′′,4,4′,4′′,6,6′,6′′-nonanitro-1,1′:3′,1′′-terphenyl (NONA)

RSC Advances ◽  
2020 ◽  
Vol 10 (9) ◽  
pp. 5507-5515
Author(s):  
Liang Song ◽  
Feng-Qi Zhao ◽  
Si-Yu Xu ◽  
Xue-Hai Ju
Keyword(s):  
Molecular Dynamics ◽  
High Temperature ◽  
Molecular Dynamics Simulation ◽  
Molecular Dynamics Simulations ◽  
Dynamics Simulation ◽  
Reactive Molecular Dynamics ◽  
Ring Compounds ◽  
Fused Ring ◽  
Dynamics Simulations

The bimolecular and fused ring compounds are found in the high-temperature pyrolysis of NONA using ReaxFF molecular dynamics simulations.

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.

Sign in / Sign up

Export Citation Format

Share Document