Experimental and Molecular Dynamics Simulation Study of Specific Ion Effect on the Graphene Oxide Surface and Investigation of the Influence on Reactive Extraction of Model Dye Molecule at Water–Organic Interface

2016 ◽  
Vol 120 (26) ◽  
pp. 14088-14100 ◽  
Author(s):  
Priyakshree Borthakur ◽  
Purna K. Boruah ◽  
Najrul Hussain ◽  
Bhagyasmeeta Sharma ◽  
Manash R. Das ◽  
...  
Keyword(s):  
Molecular Dynamics ◽  
Graphene Oxide ◽  
Molecular Dynamics Simulation ◽  
Simulation Study ◽  
Reactive Extraction ◽  
Dynamics Simulation ◽  
Oxide Surface ◽  
Specific Ion Effect ◽  
Dye Molecule

Heparin-reduced graphene oxide nanocomposites for curcumin delivery: in vitro, in vivo and molecular dynamics simulation study

2019 ◽  
Vol 7 (3) ◽  
pp. 1011-1027 ◽  
Author(s):  
Xiaoqun Shi ◽  
Yang Wang ◽  
Haiyan Sun ◽  
Yujuan Chen ◽  
Xingzhen Zhang ◽  
...  
Keyword(s):  
Molecular Dynamics ◽  
Graphene Oxide ◽  
Molecular Dynamics Simulation ◽  
Reduced Graphene Oxide ◽  
Simulation Study ◽  
Dynamics Simulation ◽  
Reduced Graphene

We fabricated novel rGO-based nanocomposites and analyzed their interaction with drug and proteins via a molecular dynamics study.

scholarly journals Intrinsic high water/ion selectivity of graphene oxide lamellar membranes in concentration gradient-driven diffusion

2016 ◽  
Vol 7 (12) ◽  
pp. 6988-6994 ◽  
Author(s):  
Pengzhan Sun ◽  
Renzhi Ma ◽  
Hui Deng ◽  
Zhigong Song ◽  
Zhen Zhen ◽  
...  
Keyword(s):  
Molecular Dynamics ◽  
Graphene Oxide ◽  
Molecular Dynamics Simulation ◽  
Simulation Study ◽  
Concentration Gradient ◽  
Ion Selectivity ◽  
High Water ◽  
Water Desalination ◽  
Dynamics Simulation ◽  
Great Promise

A combined experimental and molecular dynamics simulation study shows that intrinsic high water/ion selectivity of graphene oxide lamellar membrane was achieved in concentration gradient-driven diffusion, showing great promise in water desalination.

Investigation of graphene oxide nanosheets dispersion in water based on solubility parameters: a molecular dynamics simulation study

RSC Advances ◽  
2015 ◽  
Vol 5 (129) ◽  
pp. 106421-106430 ◽  
Author(s):  
Elaheh K. Goharshadi ◽  
Golnoosh Akhlamadi ◽  
Sayyed Jalil Mahdizadeh
Keyword(s):  
Molecular Dynamics ◽  
Graphene Oxide ◽  
Molecular Dynamics Simulation ◽  
Simulation Study ◽  
Dynamics Simulation ◽  
Solubility Parameters ◽  
Graphene Oxide Nanosheets ◽  
Number Of Layers ◽  
Water Based

The solubility parameters of GO were calculated as functions of both temperature and number of layers.

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