Molecular dynamics study of the self-assembled monolayer composed of S(CH2)14CH3 molecules using an all-atoms model

Langmuir ◽  
1994 ◽  
Vol 10 (1) ◽  
pp. 188-196 ◽  
Author(s):  
Wen Mar ◽  
Michael L. Klein
Keyword(s):  
Molecular Dynamics ◽  
The Self ◽  
Self Assembled Monolayer ◽  
Self Assembled

Molecular Dynamics Study on the Self-Assembled Monolayer Grown from a Droplet of Alkanethiol

2014 ◽  
Vol 118 (20) ◽  
pp. 11149-11157 ◽  
Author(s):  
Hyojeong Kim ◽  
Joyanta K. Saha ◽  
Zhengqing Zhang ◽  
Jihye Jang ◽  
Mohammad A. Matin ◽  
...  
Keyword(s):  
Molecular Dynamics ◽  
The Self ◽  
Self Assembled Monolayer ◽  
Self Assembled

Simulation of Thermal Stability and Friction: A Lubricant Confined Between Monolayers of Wear Inhibitors on Iron Oxide

1998 ◽  
Vol 543 ◽  
Author(s):  
T. Çağin ◽  
Y. Zhou ◽  
E. S. Yamaguchi ◽  
R. Frazier ◽  
A. Ho ◽  
...  
Keyword(s):  
Molecular Dynamics ◽  
Thermal Stability ◽  
Quantum Chemical ◽  
Md Simulations ◽  
Atomic Level ◽  
The Self ◽  
Self Assembled Monolayer ◽  
Thermal Stabilities ◽  
Frictional Forces ◽  
Thermal Stability Of

AbstractTo understand antiwear phenomena in motor engines at the atomic level and provide evidence inselecting future ashless wear inhibitors, we studied the thermal stability of the self-assembled monolayer(SAM) model for dithiophosphate (DTP) and dithiocarbamate (DTC) molecules on the iron oxidesurface using molecular dynamics. The interactions for DTP, DTC and Fe2O3 are evaluated based on aforce field derived from fitting to ab initio quantum chemical calculations of dimethyl DTP (and DTC)and Fe(OH)2(H2O)2-DTP (DTC) clusters. MD simulations at constant-NPT are conducted to assesrelative thermal stabilities of the DTP and DTC with different pendant groups (n-propyl, i-propyl, npentyl.and i-pentyl). To investigate frictional process, we employ a steady state MD method, in whichone of the Fe2O3 slabs maintained at a constant linear velocity. We obtain the time averaged normaland frictional forces from the interatomic forces. Then, we calculated the friction coefficient at theinterface between SAMs of DTP and the confined lubricant, hexadecane, to assess the shear stability ofDTPs with different pendant groups.

Orientational transition of tin phthalocyanine molecules in the self-assembled monolayer

2020 ◽  
Vol 53 (15) ◽  
pp. 154004
Author(s):  
Da-Xiao Yang ◽  
Zi-Long Wang ◽  
Ming-Xia Shi ◽  
Kai Sun ◽  
Min-Long Tao ◽  
...  
Keyword(s):  
The Self ◽  
Self Assembled Monolayer ◽  
Orientational Transition ◽  
Self Assembled

Molecular Dynamics Study of Interfacial Thermal Resistance of Mercapto-Alkanol Self-Assembled Monolayer and Water

2009 ◽  
Author(s):  
Touru Kawaguchi ◽  
Gota Kikugawa ◽  
Ikuya Kinefuchi ◽  
Taku Ohara ◽  
Shinichi Yatuzuka ◽  
...  
Keyword(s):  
Molecular Dynamics ◽  
Hydrogen Bond ◽  
Thermal Resistance ◽  
Chem Phys ◽  
Nonequilibrium Molecular Dynamics ◽  
Interfacial Thermal Resistance ◽  
Water Molecules ◽  
Self Assembled Monolayer ◽  
Self Assembled ◽  
Dynamics Simulations

The interfacial thermal resistance of 11-mercaptoundecanol (-S(CH2)11OH) self-assembled monolayer (SAM) adsorbed on Au(111) substrate and water was investigated using nonequilibrium molecular dynamics simulations. The interfacial thermal resistance was found to be a half of that in the system which consists of 1-dodecanthiol (-S(CH2)11CH3) SAM adsorbed on Au(111) and toluene [Kikugawa G. et al., J. Chem. Phys. (2009)]. The effective thermal energy transfer originates from hydrogen-bond structure between the SAM and water molecules in spite of weak structurization of water molecules near the SAM surface.

scholarly journals Molecular dynamics study of laccase immobilized on self-assembled monolayer-modified Au

2017 ◽  
Vol 52 (21) ◽  
pp. 12848-12853 ◽  
Author(s):  
Naoki Miyazawa ◽  
Masahiro Tanaka ◽  
Masataka Hakamada ◽  
Mamoru Mabuchi
Keyword(s):  
Molecular Dynamics ◽  
Self Assembled Monolayer ◽  
Self Assembled
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