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.

Water desalination of a new three-dimensional covalent organic framework: a molecular dynamics simulation study

2020 ◽  
Vol 22 (29) ◽  
pp. 16978-16984 ◽  
Author(s):  
Yifan Zhang ◽  
Timing Fang ◽  
Quangang Hou ◽  
Zhen Li ◽  
Youguo Yan
Keyword(s):  
Molecular Dynamics ◽  
Molecular Dynamics Simulation ◽  
Simulation Study ◽  
Water Permeability ◽  
Three Dimensional ◽  
Rejection Rate ◽  
High Water ◽  
High Density ◽  
Water Desalination ◽  
Dynamics Simulation

Preparing a nanoporous membrane with high density and ordered pore sizes which allows high water permeability and salt rejection rate is the key to realize highly efficient desalination.

scholarly journals Ethanol oxidation with high water content: A reactive molecular dynamics simulation study

Fuel ◽  
2019 ◽  
Vol 235 ◽  
pp. 515-521 ◽  
Author(s):  
Muye Feng ◽  
Xi Zhuo Jiang ◽  
Weilin Zeng ◽  
Kai H. Luo ◽  
Paul Hellier
Keyword(s):  
Molecular Dynamics ◽  
Molecular Dynamics Simulation ◽  
Water Content ◽  
Simulation Study ◽  
Ethanol Oxidation ◽  
High Water ◽  
Dynamics Simulation ◽  
High Water Content ◽  
Reactive Molecular Dynamics

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.

Understanding the pH-Dependent Behavior of Graphene Oxide Aqueous Solutions: A Comparative Experimental and Molecular Dynamics Simulation Study

Langmuir ◽  
2011 ◽  
Vol 28 (1) ◽  
pp. 235-241 ◽  
Author(s):  
Chih-Jen Shih ◽  
Shangchao Lin ◽  
Richa Sharma ◽  
Michael S. Strano ◽  
Daniel Blankschtein
Keyword(s):  
Molecular Dynamics ◽  
Graphene Oxide ◽  
Molecular Dynamics Simulation ◽  
Aqueous Solutions ◽  
Simulation Study ◽  
Dynamics Simulation ◽  
Dependent Behavior ◽  
Ph Dependent

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 Concentration Dependent Ion Selectivity in VDAC: A Molecular Dynamics Simulation Study

PLoS ONE ◽  
2011 ◽  
Vol 6 (12) ◽  
pp. e27994 ◽  
Author(s):  
Eva-Maria Krammer ◽  
Fabrice Homblé ◽  
Martine Prévost
Keyword(s):  
Molecular Dynamics ◽  
Molecular Dynamics Simulation ◽  
Simulation Study ◽  
Ion Selectivity ◽  
Dynamics Simulation
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