TY - JOUR
T1 - The inherent behavior of graphene flakes in water
T2 - A molecular dynamics study
AU - Solanky, Priyanka
AU - Sharma, Vidushi
AU - Ghatak, Kamalika
AU - Kashyap, Jatin
AU - Datta, Dibakar
N1 - Funding Information:
VS and KG acknowledge the financial support from the NJIT . We are grateful to the High-Performance Computing (HPC) facilities managed by Academic and Research Computing Systems (ARCS) in the Department of Information Services and Technology (IST) of the New Jersey Institute of Technology (NJIT). Some computations were performed on Kong.njit.edu HPC cluster, managed by ARCS. We acknowledge the support of the Extreme Science and Engineering Discovery Environment (XSEDE) for providing us their computational facilities (Start Up Allocation – DMR170065 & Research Allocation – DMR180013). Most of these calculations were performed in XSEDE SDSC COMET Cluster.
Publisher Copyright:
© 2019
PY - 2019/5
Y1 - 2019/5
N2 - Graphene-water interaction has been under scrutiny ever since graphene discovery and realization of its exceptional properties. Several computational and experimental reports exist that have tried to look into the interactions involved, but the response of small graphene to water in a water-based environment requires further investigation. Several computational analyses based on first principle calculations and Molecular Dynamics (MD) have reported graphene to be hydrophobic. Meanwhile, several experimental and MD studies show active interaction between graphene surface and the water molecule. We have, therefore, tested the inherent hydrophobic behavior of small pristine graphene in a water droplet by means of MD simulations. This analysis has been extended to multiple graphene flakes in water and their respective size dependent responses to water droplet. Graphene retreats from water droplet to encapsulate it from the surface. This response was highly reliant on graphene size to water content. Additionally, we also report self-assembly of multilayered graphene in water employing MD simulations, an observation which can be utilized to synthesize such structures cost-effectively by experimentalists. To fully comprehend graphene behavior in water, graphene deformation was analyzed in the presence of water molecules. It was noticed that graphene wrinkled to wrap around water molecules and resisted complete failure, one that is seen in case of the sole graphene sheet. Our work aims to throw light on the behavior of graphene surface and mobility when exposed to comparatively large water content, which can be exploited in numerous applications.
AB - Graphene-water interaction has been under scrutiny ever since graphene discovery and realization of its exceptional properties. Several computational and experimental reports exist that have tried to look into the interactions involved, but the response of small graphene to water in a water-based environment requires further investigation. Several computational analyses based on first principle calculations and Molecular Dynamics (MD) have reported graphene to be hydrophobic. Meanwhile, several experimental and MD studies show active interaction between graphene surface and the water molecule. We have, therefore, tested the inherent hydrophobic behavior of small pristine graphene in a water droplet by means of MD simulations. This analysis has been extended to multiple graphene flakes in water and their respective size dependent responses to water droplet. Graphene retreats from water droplet to encapsulate it from the surface. This response was highly reliant on graphene size to water content. Additionally, we also report self-assembly of multilayered graphene in water employing MD simulations, an observation which can be utilized to synthesize such structures cost-effectively by experimentalists. To fully comprehend graphene behavior in water, graphene deformation was analyzed in the presence of water molecules. It was noticed that graphene wrinkled to wrap around water molecules and resisted complete failure, one that is seen in case of the sole graphene sheet. Our work aims to throw light on the behavior of graphene surface and mobility when exposed to comparatively large water content, which can be exploited in numerous applications.
KW - Graphene
KW - Molecular dynamics
KW - Multilayered graphene
KW - Water
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U2 - 10.1016/j.commatsci.2019.02.021
DO - 10.1016/j.commatsci.2019.02.021
M3 - Article
AN - SCOPUS:85062271499
SN - 0927-0256
VL - 162
SP - 140
EP - 147
JO - Computational Materials Science
JF - Computational Materials Science
ER -