Molecular Dynamics Simulation of Oxygen Transport throughn-Alkanethiolate Self-Assembled Monolayers on Gold and Copper

2009 ◽  
Vol 113 (2) ◽  
pp. 456-464 ◽  
Author(s):  
Piyush Srivastava ◽  
Walter G. Chapman ◽  
Paul E. Laibinis
Keyword(s):  
Molecular Dynamics ◽  
Molecular Dynamics Simulation ◽  
Oxygen Transport ◽  
Dynamics Simulation ◽  
Self Assembled Monolayers ◽  
Assembled Monolayers ◽  
Self Assembled

Molecular Dynamics Simulation of Oxygen Transport through ω-Alkoxy-n-alkanethiolate Self-Assembled Monolayers on Gold and Copper

Langmuir ◽  
2009 ◽  
Vol 25 (5) ◽  
pp. 2689-2695 ◽  
Author(s):  
Piyush Srivastava ◽  
Walter G. Chapman ◽  
Paul E. Laibinis
Keyword(s):  
Molecular Dynamics ◽  
Molecular Dynamics Simulation ◽  
Oxygen Transport ◽  
Dynamics Simulation ◽  
Self Assembled Monolayers ◽  
Assembled Monolayers ◽  
Self Assembled

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.

Self-Assembled Monolayers of β-Alkylated Oligothiophenes on Graphite Substrate:  Molecular Dynamics Simulation

2007 ◽  
Vol 111 (19) ◽  
pp. 7165-7174 ◽  
Author(s):  
Olga A. Gus'kova ◽  
Elena Mena-Osteritz ◽  
Eva Schillinger ◽  
Pavel G. Khalatur ◽  
Peter Bäuerle ◽  
...  
Keyword(s):  
Molecular Dynamics ◽  
Molecular Dynamics Simulation ◽  
Dynamics Simulation ◽  
Graphite Substrate ◽  
Self Assembled Monolayers ◽  
Assembled Monolayers ◽  
Self Assembled

Molecular dynamics simulation of the interface between self-assembled monolayers on Au(111) surface and epoxy resin

2009 ◽  
Vol 255 (13-14) ◽  
pp. 6451-6459 ◽  
Author(s):  
Jin Jia ◽  
Y.D. Huang ◽  
J. Long ◽  
J.M. He ◽  
H.X. Zhang
Keyword(s):  
Molecular Dynamics ◽  
Molecular Dynamics Simulation ◽  
Epoxy Resin ◽  
Dynamics Simulation ◽  
Self Assembled Monolayers ◽  
Assembled Monolayers ◽  
Self Assembled

Molecular Dynamics Simulation of Alkylthiol Self-Assembled Monolayers on Liquid Mercury

Langmuir ◽  
2017 ◽  
Vol 33 (3) ◽  
pp. 744-754 ◽  
Author(s):  
Anton Iakovlev ◽  
Dmitry Bedrov ◽  
Marcus Müller
Keyword(s):  
Molecular Dynamics ◽  
Molecular Dynamics Simulation ◽  
Dynamics Simulation ◽  
Self Assembled Monolayers ◽  
Liquid Mercury ◽  
Assembled Monolayers ◽  
Self Assembled

Adsorption of an Antimicrobial Peptide on Self-Assembled Monolayers by Molecular Dynamics Simulation

2010 ◽  
Vol 114 (34) ◽  
pp. 11292-11302 ◽  
Author(s):  
Wael Soliman ◽  
Subir Bhattacharjee ◽  
Kamaljit Kaur
Keyword(s):  
Molecular Dynamics ◽  
Molecular Dynamics Simulation ◽  
Antimicrobial Peptide ◽  
Dynamics Simulation ◽  
Self Assembled Monolayers ◽  
Assembled Monolayers ◽  
Self Assembled

scholarly journals First-Principles Molecular Dynamics Simulation of Alkanethiol Self-Assembled Monolayers on Au.

Hyomen Kagaku ◽  
2002 ◽  
Vol 23 (7) ◽  
pp. 423-430 ◽  
Author(s):  
Yoshitada MORIKAWA ◽  
Tomohiro HAYASHI ◽  
Chie Chin LIEW ◽  
Hisakazu NOZOYE
Keyword(s):  
Molecular Dynamics ◽  
Molecular Dynamics Simulation ◽  
First Principles ◽  
Dynamics Simulation ◽  
Self Assembled Monolayers ◽  
Assembled Monolayers ◽  
Self Assembled ◽  
First Principles Molecular Dynamics
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