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.

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.

Simulation of Surface Morphology and Defect Structure in Copper Nanoparticles

2000 ◽  
Vol 634 ◽  
Author(s):  
Yoshiaki Kogure ◽  
Masao Doyama
Keyword(s):  
Molecular Dynamics ◽  
Molecular Dynamics Simulation ◽  
Surface Morphology ◽  
Potential Energy ◽  
Cooling Rate ◽  
Copper Nanoparticles ◽  
Defect Structure ◽  
Particle Morphology ◽  
Dynamics Simulation ◽  
Eam Potential

ABSTRACTMolecular dynamics simulation for the morphology and the defect structure in nanoparticles has been performed. The nanoparticles are consisted of 1300 – 5000 atoms and the EAM potential developed by the present authors is adopted to calculate the interactions between atoms. The atom consisting the surfaces or defects are selected thorough the potential energy of individual atoms and structure is investigated by calculating the local crystalline order. A relation between the cooling rate and the particle morphology is also investigated.

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