Structural Characteristics of Hydrated Protons in Ion Conductive Channels: Synergistic Effect of the Sulfonate Group and Fluorine Studied by Molecular Dynamics Simulation

2018 ◽  
Vol 122 (4) ◽  
pp. 1982-1989 ◽  
Author(s):  
Yuechun Song ◽  
Jun Huo ◽  
Ning Zhang ◽  
Junjiang Bao ◽  
Xiaopeng Zhang ◽  
...  
Keyword(s):  
Molecular Dynamics ◽  
Molecular Dynamics Simulation ◽  
Synergistic Effect ◽  
Structural Characteristics ◽  
Dynamics Simulation ◽  
Sulfonate Group ◽  
Hydrated Protons

Structural characteristics of hydrated protons in the conductive channels: effects of confinement and fluorination studied by molecular dynamics simulation

2016 ◽  
Vol 18 (35) ◽  
pp. 24198-24209 ◽  
Author(s):  
Ning Zhang ◽  
Yuechun Song ◽  
Xuehua Ruan ◽  
Xiaoming Yan ◽  
Zhao Liu ◽  
...  
Keyword(s):  
Molecular Dynamics ◽  
Hydrogen Bonding ◽  
Molecular Dynamics Simulation ◽  
Structural Characteristics ◽  
Cooperative Effect ◽  
Dynamics Simulation ◽  
Bonding Structure ◽  
Hydrated Protons

Fluorination and confinement have a cooperative effect on the hydrogen bonding structure of protons and water in nanochannels.

Effect of Pressure on Dry and Hydrated Self Assembled Monolayers: A Molecular Dynamics Simulation Study

2014 ◽  
Vol 553 ◽  
pp. 35-40
Author(s):  
Leyla Ramin ◽  
Ahmad Jabbarzadeh
Keyword(s):  
Molecular Dynamics ◽  
Molecular Dynamics Simulation ◽  
High Pressures ◽  
Elastic Recovery ◽  
Structural Characteristics ◽  
Dynamics Simulation ◽  
Self Assembled Monolayers ◽  
Effect Of Pressure ◽  
Assembled Monolayers ◽  
Self Assembled

Molecular dynamics simulation was used to study the effect of pressure on self-assembled monolayers (SAM) of n-alkanethiols [(CH3(CH2) n-1, n=14, 15] on Au (111) for dry systems and in the presence of water. The stress-strain behavior and effects of compression on structural characteristics under various normal pressures have been investigated. We found the effect of compression on tilt and tilt orientation angles for dry and hydrated SAM system. Furthermore, a comparison of the results obtained for tilt and tilt orientation angles for hydrated C14 and C15 indicates a more stable structure for C15 (an odd system) under high pressures. We also found excellent elastic recovery of SAM monolayers with and without water is evidence of their exceptional potential to be used under compression in various conditions. Young’s moduli are calculated for various systems under uniaxial compression.

Molecular Simulation on Modification of Structure and Thermodynamic Properties of Montmorillonite

2010 ◽  
Vol 44-47 ◽  
pp. 2529-2533 ◽  
Author(s):  
Wei Dai ◽  
Zhong He Shui ◽  
Kai Li ◽  
Ping Duan
Keyword(s):  
Molecular Dynamics ◽  
Molecular Dynamics Simulation ◽  
Thermodynamic Properties ◽  
Synergistic Effect ◽  
Dynamics Simulation ◽  
Simulation Process ◽  
Modified Montmorillonite ◽  
Analog System ◽  
Impurity Ions ◽  
Simulation Results

Modification of structure and thermodynamic properties of montmorillonite is studied by molecular dynamics simulation. The simulation results show that the pure montmorillonite system is unstable in nature, while the structure of doping-modified montmorillonite is more stable. In simulation process, the activity between the molecule and impurity ions maintains strong synergistic effect, and the configuration of the analog system is energetically most stable.

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