Pyrolysis mechanisms of graphene oxide revealed by ReaxFF molecular dynamics simulation

2020 ◽  
Vol 509 ◽  
pp. 145247 ◽  
Author(s):  
Zhi Yang ◽  
Yunjin Sun ◽  
Fei Ma ◽  
Yangfan Lu ◽  
Tianbao Zhao
Keyword(s):  
Molecular Dynamics ◽  
Graphene Oxide ◽  
Molecular Dynamics Simulation ◽  
Dynamics Simulation

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.

Molecular simulation of pH-dependent diffusion, loading, and release of doxorubicin in graphene and graphene oxide drug delivery systems

2016 ◽  
Vol 4 (46) ◽  
pp. 7441-7451 ◽  
Author(s):  
Mina Mahdavi ◽  
Farzin Rahmani ◽  
Sasan Nouranian
Keyword(s):  
Drug Delivery ◽  
Molecular Dynamics ◽  
Graphene Oxide ◽  
Molecular Dynamics Simulation ◽  
Molecular Simulation ◽  
Drug Delivery Systems ◽  
Delivery Systems ◽  
Dynamics Simulation ◽  
Drug Adsorption ◽  
Ph Dependent

We investigated the pH-dependent energetics and mechanisms of doxorubicin (DOX) drug adsorption on graphene oxide nanocarriers using molecular dynamics simulation.

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