Thermodynamic Investigations Using Molecular Dynamics Simulations with Potential of Mean Force Calculations for Cardiotoxin Protein Adsorption on Mixed Self-Assembled Monolayers

2012 ◽  
Vol 116 (42) ◽  
pp. 12661-12668 ◽  
Author(s):  
Shih-Wei Hung ◽  
Pai-Yi Hsiao ◽  
Ming-Chang Lu ◽  
Ching-Chang Chieng
Keyword(s):  
Molecular Dynamics ◽  
Molecular Dynamics Simulations ◽  
Protein Adsorption ◽  
Potential Of Mean Force ◽  
Self Assembled Monolayers ◽  
Assembled Monolayers ◽  
Self Assembled ◽  
Dynamics Simulations

Odd-Even Effects on Tribology of Self Assembled Monolayers

2011 ◽  
Author(s):  
Leyla Ramin ◽  
Ahmad Jabbarzadeh
Keyword(s):  
Molecular Dynamics ◽  
Friction Coefficient ◽  
Molecular Dynamics Simulations ◽  
Strong Evidence ◽  
Self Assembled Monolayers ◽  
Frictional Properties ◽  
Assembled Monolayers ◽  
Self Assembled ◽  
Dynamics Simulations

We have conducted molecular dynamics simulations to study the frictional properties of alkanethiols on Au(111) surfaces, under various loading and shearing conditions. For alkanethiols we find the film responds to increased loading initially by increasing the tilt and then by deformation of individual molecules. We find strong evidence of the friction coefficient being dependent on the number of carbon atoms in the molecule being odd or even. Odd alkanethiols show consistently higher friction coefficient. The structural origin of this odd-even effect observed under various sliding velocities has been discussed.

When do defectless alkanethiol SAMs in ionic liquids become penetrable? A molecular dynamics study

2015 ◽  
Vol 17 (47) ◽  
pp. 31947-31955 ◽  
Author(s):  
Sergey A. Kislenko ◽  
Victoria A. Nikitina ◽  
Renat R. Nazmutdinov
Keyword(s):  
Molecular Dynamics ◽  
Ionic Liquid ◽  
Ionic Liquids ◽  
Molecular Dynamics Simulations ◽  
Room Temperature ◽  
Room Temperature Ionic Liquid ◽  
Self Assembled Monolayers ◽  
Assembled Monolayers ◽  
Self Assembled ◽  
Dynamics Simulations

Molecular dynamics simulations were performed to address the permeability of defectless alkanethiol self-assembled monolayers (SAMs) on charged and uncharged Au(111) surfaces in 1-butyl-3-methylimidazolium ([bmim][BF4]) room-temperature ionic liquid (IL).

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