Molecular Dynamics Simulation of Self-Assembled Layer-by-Layer Structures of Chiral Molecules on Substrate

Langmuir ◽  
2002 ◽  
Vol 18 (4) ◽  
pp. 1419-1425 ◽  
Author(s):  
Kun-qian Yu ◽  
Ze-sheng Li ◽  
Jia-zhong Sun
Keyword(s):  
Molecular Dynamics ◽  
Molecular Dynamics Simulation ◽  
Dynamics Simulation ◽  
Layer By Layer ◽  
Chiral Molecules ◽  
Layer Structures ◽  
Self Assembled ◽  
Self Assembled Layer

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

An Investigation of PT/PT (111) Homoepitaxy with Molecular Dynamics Simulation and Static-Energy Calculation.

1993 ◽  
Vol 317 ◽  
Author(s):  
Ruoping wang ◽  
Bryan S. Kalp ◽  
Kristen A. Fichthorn
Keyword(s):  
Molecular Dynamics ◽  
Molecular Dynamics Simulation ◽  
Film Growth ◽  
Effective Medium Theory ◽  
Layer Growth ◽  
Dynamics Simulation ◽  
Energy Calculation ◽  
Layer By Layer ◽  
Static Energy ◽  
Step Edges

ABSTRACTWe present the results of a study of Pt/Pt (111) epitaxial thin-film growth with Molecular-dynamics simulation and static-energy calculation. Interatomic forces are modeled with Corrected-Effective-Medium theory. Atomic details of deposition, such as dissipation of the kinetic energy of an impinging gas atom, adatom motion on and approaching descending step edges, effects of the geometry of a step edge on the interlayer transport of adatoms, etc., have been intensively investigated. We have observed a novel mechanism for adatom incorporation into descending-step edges which involves a concerted motion of the adatom and edge atoms. Our study supports the “island size and shape” model which has been proposed to explain the reentrant layer-by-layer growth mode seen experimentally in Pt/Pt (111) homoepitaxy.

Sign in / Sign up

Export Citation Format

Share Document