Mechanisms of dispersion of nanoparticle-decorated graphene oxide nanosheets in aqueous media: Experimental and molecular dynamics simulation study

Carbon ◽  
2021 ◽  
Author(s):  
Junlin Lin ◽  
Xupei Yao ◽  
Felipe Basquiroto de Souza ◽  
Kwesi Sagoe-Crentsil ◽  
Wenhui Duan
Keyword(s):  
Molecular Dynamics ◽  
Graphene Oxide ◽  
Molecular Dynamics Simulation ◽  
Simulation Study ◽  
Aqueous Media ◽  
Dynamics Simulation ◽  
Graphene Oxide Nanosheets

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.

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.

scholarly journals Molecular dynamics simulation of the mechanical properties of multilayer graphene oxide nanosheets

RSC Advances ◽  
2017 ◽  
Vol 7 (87) ◽  
pp. 55005-55011 ◽  
Author(s):  
Xu Zhang ◽  
Shuyan Liu ◽  
Han Liu ◽  
Jinwen Zhang ◽  
Xiaoning Yang
Keyword(s):  
Mechanical Properties ◽  
Molecular Dynamics ◽  
Graphene Oxide ◽  
Molecular Dynamics Simulation ◽  
Failure Mechanism ◽  
Md Simulation ◽  
Dynamics Simulation ◽  
Multilayer Graphene ◽  
Graphene Oxide Nanosheets ◽  
Non Equilibrium

The mechanical properties and failure mechanism of multilayer GO nanosheets were studied by non-equilibrium MD simulation.

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