Molecular Dynamics Simulation of the Interaction between Nitrobenzene and Reduced Graphene Oxide Loaded with Iron

2021 ◽  
Vol 57 (2) ◽  
pp. 306-312
Author(s):  
Jianping Zeng ◽  
Han Chen ◽  
Chen Zhou ◽  
Hongyan Xie ◽  
Hongyu Liu ◽  
...  
Keyword(s):  
Molecular Dynamics ◽  
Graphene Oxide ◽  
Molecular Dynamics Simulation ◽  
Reduced Graphene Oxide ◽  
Dynamics Simulation ◽  
Reduced Graphene

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 Simple Molecular Dynamics Simulation of Hydrogen adsorption on ZSM 5, Graphite Nanofiber, Graphene Oxide Framework, and reduced Graphene Oxide

Heliyon ◽  
2021 ◽  
pp. e08528
Author(s):  
Jaka Fajar Fatriansyah ◽  
Donanta Dhaneswara ◽  
Iping Suhariadi ◽  
Muhammad Ihsan Widyantoro ◽  
Billy Adhitya Ramadhan ◽  
...  
Keyword(s):  
Molecular Dynamics ◽  
Graphene Oxide ◽  
Molecular Dynamics Simulation ◽  
Reduced Graphene Oxide ◽  
Hydrogen Adsorption ◽  
Dynamics Simulation ◽  
Reduced Graphene

scholarly journals Thermal Transport in Graphene Oxide Films: Theoretical Analysis and Molecular Dynamics Simulation

Nanomaterials ◽  
2020 ◽  
Vol 10 (2) ◽  
pp. 285 ◽  
Author(s):  
Yi Yang ◽  
Dan Zhong ◽  
Yilun Liu ◽  
Donghui Meng ◽  
Lina Wang ◽  
...  
Keyword(s):  
Thermal Conductivity ◽  
Molecular Dynamics ◽  
Graphene Oxide ◽  
Molecular Dynamics Simulation ◽  
Thermal Transport ◽  
Oxide Films ◽  
Vacancy Defect ◽  
Transport Processes ◽  
Dynamics Simulation ◽  
Great Promise

As a derivative material of graphene, graphene oxide films hold great promise in thermal management devices. Based on the theory of Fourier formula, we deduce the analytical formula of the thermal conductivity of graphene oxide films. The interlaminar thermal property of graphene oxide films is studied using molecular dynamics simulation. The effect of vacancy defect on the thermal conductance of the interface is considered. The interfacial heat transfer efficiency of graphene oxide films strengthens with the increasing ratio of the vacancy defect. Based on the theoretical model and simulation results, we put forward an optimization model of the graphene oxide film. The optimal structure has the minimum overlap length and the maximum thermal conductivity. An estimated optimal overlap length for the GO (graphene-oxide) films with degree of oxidation 10% and density of vacancy defect 2% is 0.33 μm. Our results can provide effective guidance to the rationally designed defective microstructures on engineering thermal transport processes.

Fabrication and molecular dynamics analyses of highly thermal conductive reduced graphene oxide films at ultra-high temperatures

Nanoscale ◽  
2017 ◽  
Vol 9 (6) ◽  
pp. 2340-2347 ◽  
Author(s):  
Yilun Huang ◽  
Qianming Gong ◽  
Qi Zhang ◽  
Yang Shao ◽  
Junjie Wang ◽  
...  
Keyword(s):  
Molecular Dynamics ◽  
Graphene Oxide ◽  
Reduced Graphene Oxide ◽  
High Temperatures ◽  
Oxide Films ◽  
Reduced Graphene ◽  
Dynamics Analyses
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