Molecular dynamics simulations of near-surface modification of polystyrene: Bombardment with Ar+ and Ar+/radical chemistries

2008 ◽  
Vol 104 (3) ◽  
pp. 034308 ◽  
Author(s):  
J. J. Végh ◽  
D. Nest ◽  
D. B. Graves ◽  
R. Bruce ◽  
S. Engelmann ◽  
...  
Keyword(s):  
Molecular Dynamics ◽  
Surface Modification ◽  
Molecular Dynamics Simulations ◽  
Near Surface ◽  
Dynamics Simulations

Near-surface modification of polystyrene by Ar+: Molecular dynamics simulations and experimental validation

2007 ◽  
Vol 91 (23) ◽  
pp. 233113 ◽  
Author(s):  
J. J. Végh ◽  
D. Nest ◽  
D. B. Graves ◽  
R. Bruce ◽  
S. Engelmann ◽  
...  
Keyword(s):  
Molecular Dynamics ◽  
Surface Modification ◽  
Molecular Dynamics Simulations ◽  
Experimental Validation ◽  
Near Surface ◽  
Dynamics Simulations

Electrode surface modification of graphene-MnO2 supercapacitors using molecular dynamics simulations

2020 ◽  
Vol 26 (9) ◽  
Author(s):  
Musanna Galib ◽  
Mohammad Mozammal Hosen ◽  
Joyanta K. Saha ◽  
Md. Mominul Islam ◽  
Shakhawat H. Firoz ◽  
...  
Keyword(s):  
Molecular Dynamics ◽  
Surface Modification ◽  
Molecular Dynamics Simulations ◽  
Electrode Surface ◽  
Dynamics Simulations

Influence of the carbon nanotube surface modification on the microstructure of thermoplastic binders

RSC Advances ◽  
2015 ◽  
Vol 5 (64) ◽  
pp. 51621-51630 ◽  
Author(s):  
S. V. Larin ◽  
A. D. Glova ◽  
E. B. Serebryakov ◽  
V. M. Nazarychev ◽  
J. M. Kenny ◽  
...  
Keyword(s):  
Carbon Nanotubes ◽  
Molecular Dynamics ◽  
Surface Modification ◽  
Carbon Nanotube ◽  
Molecular Dynamics Simulations ◽  
Structural Properties ◽  
Polymer Nanocomposites ◽  
Dynamics Simulations ◽  
Surface Modified ◽  
Modified Carbon Nanotubes

The structural properties of polymer nanocomposites based on thermoplastic polyimides filled with surface-modified carbon nanotubes (CNT) have been studied by means of fully-atomistic molecular-dynamics simulations.

scholarly journals Surface modification effects on nanocellulose – molecular dynamics simulations using umbrella sampling and computational alchemy

2020 ◽  
Vol 8 (44) ◽  
pp. 23617-23627
Author(s):  
Pan Chen ◽  
Giada Lo Re ◽  
Lars A. Berglund ◽  
Jakob Wohlert
Keyword(s):  
Molecular Dynamics ◽  
Surface Modification ◽  
Molecular Dynamics Simulations ◽  
Umbrella Sampling ◽  
Polar Polymers ◽  
Dynamics Simulations

Topochemical modification of nanocellulose particles, in particular acetylation, is commonly used to reduce hygroscopicity and improve their dispersibility in non-polar polymers.

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