Molecular dynamics simulation of self-assembled nanocubes in methanol

2014 ◽  
Vol 41 (10-12) ◽  
pp. 845-849 ◽  
Author(s):  
Takako Mashiko ◽  
Kenta Yamada ◽  
Shuichi Hiraoka ◽  
Umpei Nagashima ◽  
Masanori Tachikawa
Keyword(s):  
Molecular Dynamics ◽  
Molecular Dynamics Simulation ◽  
Dynamics Simulation ◽  
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

Dynamics of Benzene Guest Inside a Self-Assembled Cylindrical Capsule:  A Combined Solid-State2H NMR and Molecular Dynamics Simulation Study

2006 ◽  
Vol 110 (39) ◽  
pp. 19207-19214 ◽  
Author(s):  
Alexandra R. Albunia ◽  
Carmine Gaeta ◽  
Placido Neri ◽  
Alfonso Grassi ◽  
Giuseppe Milano
Keyword(s):  
Molecular Dynamics ◽  
Molecular Dynamics Simulation ◽  
Simulation Study ◽  
Dynamics Simulation ◽  
Self Assembled
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