Effect of the Packing Density on the Surface Hydrophobicity of ω-Functionalized (−CF3, −CH3, −OCH3, and −OH) Self-Assembled Monolayers: A Molecular Dynamics Study

2020 ◽  
Vol 124 (26) ◽  
pp. 14237-14244
Author(s):  
Hari O. S. Yadav ◽  
An-Tsung Kuo ◽  
Shingo Urata ◽  
Wataru Shinoda
Keyword(s):  
Molecular Dynamics ◽  
Packing Density ◽  
Surface Hydrophobicity ◽  
Self Assembled Monolayers ◽  
Assembled Monolayers ◽  
Self Assembled

scholarly journals Unexpected Hydrophobicity on Self-Assembled Monolayers Terminated with Two Hydrophilic Hydroxyl Groups

Nanoscale ◽  
2021 ◽  
Author(s):  
Dangxin Mao ◽  
Xian Wang ◽  
Yuanyan Wu ◽  
Zonglin Gu ◽  
Chunlei Wang ◽  
...  
Keyword(s):  
Molecular Dynamics ◽  
Surface Roughness ◽  
Molecular Dynamics Simulations ◽  
Surface Hydrophobicity ◽  
Self Assembled Monolayers ◽  
Hydroxyl Groups ◽  
Assembled Monolayers ◽  
Self Assembled ◽  
Dynamics Simulations ◽  
First Time

Current major approaches to access surface hydrophobicity include directly introducing hydrophobic nonpolar groups/molecules into surface or elaborately fabricating surface roughness. Here, for the first time, molecular dynamics simulations show an...

Molecular dynamics investigations of self-assembled monolayers

1991 ◽  
Vol 87 (13) ◽  
pp. 2031 ◽  
Author(s):  
Joseph Hautman ◽  
James P. Bareman ◽  
Wen Mar ◽  
Michael L. Klein
Keyword(s):  
Molecular Dynamics ◽  
Self Assembled Monolayers ◽  
Assembled Monolayers ◽  
Self Assembled

Molecular dynamics of self-assembled monolayers of functionalized alkanethiols for protein adsorption

2009 ◽  
Author(s):  
B. Szefczyk ◽  
M. N. D. S. Cordeiro ◽  
J. A. N. F. Gomes ◽  
Joaquín Marro ◽  
Pedro L. Garrido ◽  
...  
Keyword(s):  
Molecular Dynamics ◽  
Protein Adsorption ◽  
Self Assembled Monolayers ◽  
Assembled Monolayers ◽  
Self Assembled

Computational and experimental approach to understanding the structural interplay of self-assembled end-terminated alkanethiolates on gold surfaces

2019 ◽  
Vol 21 (42) ◽  
pp. 23320-23328 ◽  
Author(s):  
Juganta K. Roy ◽  
Erick S. Vasquez ◽  
Henry P. Pinto ◽  
Swati Kumari ◽  
Keisha B. Walters ◽  
...  
Keyword(s):  
Molecular Dynamics ◽  
Electronic Structure ◽  
Ab Initio ◽  
Experimental Approach ◽  
Molecular Organization ◽  
Self Assembled Monolayers ◽  
Density Functionals ◽  
Gold Surfaces ◽  
Assembled Monolayers ◽  
Self Assembled

Molecular organization dictates phases, stability and subsequent electronic structure of self-assembled monolayers. With appropriate density functionals, ab initio molecular dynamics (AIMD) simulations predicted and elucidated experimental orientations.

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.

Sign in / Sign up

Export Citation Format

Share Document