Molecular dynamics Simulation for analysis of surface morphology of lubricant films with functional end Groups

2005 ◽  
Vol 41 (10) ◽  
pp. 3013-3015 ◽  
Author(s):  
S. Ogata ◽  
Y. Mitsuya ◽  
Hedong Zhang ◽  
K. Fukuzawa
Keyword(s):  
Molecular Dynamics ◽  
Molecular Dynamics Simulation ◽  
Surface Morphology ◽  
Dynamics Simulation ◽  
End Groups ◽  
Lubricant Films

Quantification of the Surface Morphology of Lubricant Films With Polar End Groups Using Molecular Dynamics Simulation: Periodic Changes in Morphology Depending on Film Thickness

2008 ◽  
Vol 130 (2) ◽  
Author(s):  
Susumu Ogata ◽  
Hedong Zhang ◽  
Kenji Fukuzawa ◽  
Yasunaga Mitsuya
Keyword(s):  
Molecular Dynamics ◽  
Molecular Dynamics Simulation ◽  
Surface Morphology ◽  
Film Thickness ◽  
Film Surface ◽  
Dynamics Simulation ◽  
Molecular Probe ◽  
Coarse Grained ◽  
End Groups ◽  
Lubricant Films

Using a coarse-grained molecular dynamics simulation based on the bead-spring polymer model, we reproduced the film distribution of molecularly thin lubricant films with polar end groups coated on the disk surface and quantified the film-surface morphology using a molecular-probe scanning method. We found that the film-surface morphology changed periodically with increasing film thickness. The monolayer of a polar lubricant that entirely covers the solid surface provides a flat lubricant surface by exposing its nonpolar backbone outside of the monolayer. By increasing film thickness, the end beads aggregate to make clusters, and bulges form on the lubricant surface, accompanying an increase in surface roughness. The bulges continue to grow even though the averaged film thickness reaches or exceeds the bilayer thickness. With further increases in film thickness, the clusters start to be uniformly distributed in the lateral direction to clearly form a third layer. As for the formation of fourth and fifth layers, the process is basically the same as that for the second and third layers. Through our calculations of the intermolecular potential field and the intermolecular force field, these values are found to change periodically and are synchronized with the formation of molecule aggregations, which explains the mechanism of forming the layered structure that is inherent to a polar lubricant.

scholarly journals Molecular dynamics simulation of potentiometric sensor response: the effect of biomolecules, surface morphology and surface charge

Nanoscale ◽  
2018 ◽  
Vol 10 (18) ◽  
pp. 8650-8666 ◽  
Author(s):  
B. M. Lowe ◽  
C.-K. Skylaris ◽  
N. G. Green ◽  
Y. Shibuta ◽  
T. Sakata
Keyword(s):  
Molecular Dynamics ◽  
Molecular Dynamics Simulation ◽  
Surface Morphology ◽  
Surface Charge ◽  
Response Prediction ◽  
Sensor Response ◽  
Ph Sensitivity ◽  
Potentiometric Sensor ◽  
Dynamics Simulation ◽  
Potentiometric Response

A molecular dynamics methodology for a detailed potentiometric response prediction is presented and silica's amorphicity was found to affect its pH sensitivity.

Sign in / Sign up

Export Citation Format

Share Document