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.

Structure at the air/water interface in the presence of phenol: a study using heterodyne-detected vibrational sum frequency generation and molecular dynamics simulation

2018 ◽  
Vol 20 (5) ◽  
pp. 3002-3009 ◽  
Author(s):  
Ryoji Kusaka ◽  
Tatsuya Ishiyama ◽  
Satoshi Nihonyanagi ◽  
Akihiro Morita ◽  
Tahei Tahara
Keyword(s):  
Molecular Dynamics ◽  
Hydrogen Bonding ◽  
Molecular Dynamics Simulation ◽  
Organic Molecule ◽  
Sum Frequency Generation ◽  
Dynamics Simulation ◽  
Water Interface ◽  
Sum Frequency ◽  
Bonding Structure ◽  
Air Water Interface

A simple, neutral organic molecule, phenol, forms a specific hydrogen-bonding structure with water at the air/water interface.

Molecular Dynamics Simulation of the Hydrogen Bonding Structure of Water Molecules Inside Carbon Nanotube

2013 ◽  
Author(s):  
Ning Zhang ◽  
Cong Chen ◽  
Yujing Feng ◽  
Qingnan Pang ◽  
Weizhong Li
Keyword(s):  
Molecular Dynamics ◽  
Hydrogen Bonding ◽  
Carbon Nanotube ◽  
Molecular Dynamics Simulation ◽  
Hydrogen Bonds ◽  
Dynamics Simulation ◽  
Water Molecules ◽  
Structure Of Water ◽  
Bonding Structure ◽  
Single File

The structure of water molecules inside (6, 6) carbon nanotube under two different conditions are studied using molecular dynamics simulation. The structural and thermodynamic properties of the single-file water chain along the nanotube help to determine the hydrogen bonds between water molecules inside the channel. The properties of the systems show that induced pressure and ionic environment have similar effects on the structure of the inner water molecules. However, the Na+ and Cl− ions lead the number of hydrogen bonds inside the nanotube to fluctuate a little more greatly than that under the induced pressure.

Correlation between mobility and the hydrogen bonding network of water at an electrified-graphite electrode using molecular dynamics simulation

2020 ◽  
Vol 22 (3) ◽  
pp. 1767-1773
Author(s):  
Masaya Imai ◽  
Yasuyuki Yokota ◽  
Ichiro Tanabe ◽  
Kouji Inagaki ◽  
Yoshitada Morikawa ◽  
...  
Keyword(s):  
Molecular Dynamics ◽  
Hydrogen Bonding ◽  
Molecular Dynamics Simulation ◽  
Graphite Electrode ◽  
Dynamics Simulation ◽  
Applied Potential ◽  
Dissolved Ions ◽  
Hydrogen Bonding Network

Mobility and hydrogen bonding network of water at a graphite electrode: effects of dissolved ions and applied potential.

Dissolution of cellulose in ionic liquids: an ab initio molecular dynamics simulation study

2014 ◽  
Vol 16 (33) ◽  
pp. 17458-17465 ◽  
Author(s):  
Rajdeep Singh Payal ◽  
Sundaram Balasubramanian
Keyword(s):  
Molecular Dynamics ◽  
Hydrogen Bonding ◽  
Ionic Liquids ◽  
Molecular Dynamics Simulation ◽  
Ab Initio ◽  
Simulation Study ◽  
Molecular Hydrogen ◽  
Dynamics Simulation ◽  
Ab Initio Molecular Dynamics ◽  
Dynamics Simulations

Dissolution of cellulose in ionic liquids involves breaking of its inter- and intra-molecular hydrogen bonding network, as seen through ab initio molecular dynamics simulations.

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.

scholarly journals First-principles molecular dynamics simulation of the Ca2UO2(CO3)3 complex in water

2016 ◽  
Vol 45 (24) ◽  
pp. 9812-9819 ◽  
Author(s):  
Chad Priest ◽  
Ziqi Tian ◽  
De-en Jiang
Keyword(s):  
Molecular Dynamics ◽  
Hydrogen Bonding ◽  
Molecular Dynamics Simulation ◽  
First Principles ◽  
Dynamics Simulation ◽  
Ca Ions ◽  
Hydrogen Bonding Network ◽  
First Principles Molecular Dynamics

First principles molecular dynamics simulation reveals the structure and solvation of the Ca2UO2(CO3)3 complex in water and the hydrogen bonding network that differentiates the two Ca ions.

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