RSC Advances, ( ISI ), Volume (5), No (129), Year (2015-12) , Pages (106421-106430)

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

Authors: Elaheh Kafshdare Goharshadi , Golnoosh Akhlamadi , Sayyed Jalil Mahdizadeh ,

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In this work, the dispersion behavior of graphene oxide (GO) nanosheets in water was studied by a series of MD simulations for water, GO, and the water/GO mixed systems. The simulation results showed that the water/GO system has a well-ordered structure with strong H-bond interactions. The initial value (4.0 A˚) of the interlayer distance between two GO sheets at the beginning of the simulation clearly increased (rv7.2 A˚) in the presence of water as compared to its value after simulation in the absence of water (5.7 A˚). The solubility parameter of GO was calculated as a function of both temperature and number of layers. The solubility parameter of GO at 300 K reached a plateau at 44.9 MPa1/2 when the number of layers was five. Hence, water is a good solvent for dispersing GO since their solubility parameters are close to each other especially at temperatures close to the freezing point of water. The strong H-bond between water and oxygen-functional groups of GO makes the enthalpy favorable to form stable GO dispersions in water.

Keywords

, Cohesive energy density; Graphene oxide nano, sheets; Molecular dynamics simulation; Solubility
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@article{paperid:1053119,
author = {Kafshdare Goharshadi, Elaheh and Akhlamadi, Golnoosh and Mahdizadeh, Sayyed Jalil},
title = {Investigation of graphene oxide nanosheets dispersion in water based on solubility parameters: a molecular dynamics simulation study},
journal = {RSC Advances},
year = {2015},
volume = {5},
number = {129},
month = {December},
issn = {2046-2069},
pages = {106421--106430},
numpages = {9},
keywords = {Cohesive energy density; Graphene oxide nano-sheets; Molecular dynamics simulation; Solubility parameter.  },
}

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%0 Journal Article
%T Investigation of graphene oxide nanosheets dispersion in water based on solubility parameters: a molecular dynamics simulation study
%A Kafshdare Goharshadi, Elaheh
%A Akhlamadi, Golnoosh
%A Mahdizadeh, Sayyed Jalil
%J RSC Advances
%@ 2046-2069
%D 2015

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