Coupling at the molecular scale between the graphene nanosheet and water and its effect on the thermal conductivity of the nanofluid

Pan, Xiong; Jin, Hanhui; Ku, Xiaoke; Guo, Yu; Fan, Jianren

doi:10.1039/d3cp04896a

Cited by 1 publication

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References 52 publications

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“…The critical challenge lies in how to improve the orientation of nanoparticles [14]. The orientation of nanoparticles can impact thermal conductivity [7,14,15], electrical conductivity [16], fracture toughness [17], and friction coefficient [18], among other properties [19][20][21][22]. Moreover, the directed assembly of nanoparticles is crucial for designing intelligent devices with tailored capabilities, such as selective sensing, lab-on-a-chip, optoelectronics, and controlled photonic bandgap.…”

Section: Introductionmentioning

confidence: 99%

Orientation of graphene nanosheets in suspension under an electric field: theoretical model and molecular dynamic simulations

Dong,

Zhang,

Zhang

et al. 2024

J. Phys.: Condens. Matter

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Orientation regulation of nanoparticles in a suspension by an electric field is a powerful tool to tune its mechanical, thermal, optical, electrical properties etc. However, how molecular modification can affect the orientation of two-dimensional nanoparticles is still unclear. In this paper, the influence of molecular modification on the orientation of graphene nanosheets in water was investigated through theoretical analyses and molecular dynamics (MD) simulations. Firstly, a new orientation angle model was proposed, which considers hydration effects, dipole moments and resistance torque. Then, MD simulations were conducted to investigate the effects of position, direction, type, and number of functional groups on the orientation of graphene nanosheets. The trend observed in MD simulations is consistent with the proposed theoretical model. The results reveal that, under the combined influence of the dipole moment and hydration effects, the modification with hydrophilic functional groups can reduce the orientation angle from 21.31° to 8.34°, while the modification with hydrophobic functional groups increases it to 26.43°. Among the hydrophilic functional groups, orientation of hydroxylated graphene nanosheets is the best. With an increase in the number of hydroxyl groups, orientation angle is decreased from 12.61° to 8.34°. This work can provide valuable guidance for the design of high-performance suspensions and composites, such as thermal smart materials with adjustable thermal conductivity and intelligent devices with tailored capabilities.

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Section: Introductionmentioning

confidence: 99%

Orientation of graphene nanosheets in suspension under an electric field: theoretical model and molecular dynamic simulations

Dong,

Zhang,

Zhang

et al. 2024

J. Phys.: Condens. Matter

View full text Add to dashboard Cite

show abstract

Coupling at the molecular scale between the graphene nanosheet and water and its effect on the thermal conductivity of the nanofluid

Abstract: A preferential orientation angle of GNSs inside the nanofluid is discovered, that is, the unrestrained GNSs tend to be parallel to the heat flow direction.

Cited by 1 publication

References 52 publications

Orientation of graphene nanosheets in suspension under an electric field: theoretical model and molecular dynamic simulations

Orientation of graphene nanosheets in suspension under an electric field: theoretical model and molecular dynamic simulations

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