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.

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

Displacement of carbonates in Ca2UO2(CO3)3 by amidoxime-based ligands from free-energy simulations

2018 ◽  
Vol 47 (5) ◽  
pp. 1604-1613 ◽  
Author(s):  
Bo Li ◽  
Chad Priest ◽  
De-en Jiang
Keyword(s):  
Molecular Dynamics ◽  
Free Energy ◽  
Molecular Dynamics Simulations ◽  
Umbrella Sampling ◽  
Nacl Solution ◽  
Classical Molecular Dynamics ◽  
Energy Profiles ◽  
Energy Simulations ◽  
Dynamics Simulations ◽  
Free Energy Profiles

Classical molecular dynamics simulations coupled with umbrella sampling reveal the atomistic processes and free-energy profiles of the displacement of carbonate groups in the Ca2UO2(CO3)3 complex by amidoxime-based ligands in a 0.5 M NaCl solution.

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
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