Designing porous electrode structures for supercapacitors using quenched MD simulations

Khaitan, Ayush; Owhal, Ayush; Belgamwar, Sachin U.; Mishra, Radha Raman; Goel, Saurav; Roy, Tribeni

doi:10.1016/j.matpr.2022.03.726

Cited by 5 publications

(2 citation statements)

References 27 publications

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“…First, we establish a monolayer graphene ring model by Largescale Atomic/Molecular Massively Parallel Simulator with geometry parameters r 1 = 22.5 Å, r 2 = 60 Å and h = 3.35 Å [47]. The interaction between carbon atoms is described by adaptive intermolecular reactive empirical bond order force field [48][49][50], which includes total energy for torsional interaction. As the properties of graphene are known to be highly affected by vacancy defect [51], we firstly use molecular dynamics (MD) simulations to investigate the wrinkle pattern in defective graphene rings with different defect concentrations.…”

Section: Numerical Analysismentioning

confidence: 99%

Thermal conductivity of wrinkled graphene ring with defects

Ji,

Li,

Kadic

et al. 2024

J. Phys.: Condens. Matter

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Graphene rings have great prospects in the fields of biological modulators, electrochemical biosensors, and resonators, but are prone to wrinkling which can affect their physical properties. This work establishes a theoretical model predicting the torsional wrinkling behavior of defective monolayer graphene rings, which provides direct understanding and reliable accuracy of the wrinkle levels. Then the thermal conductivity of wrinkled graphene rings is studied considering different wrinkle levels, defect concentrations and radii. It is found that with increased radius, defect concentration and torsional angle, the ratio of wrinkle amplitude to wavelength increases gradually. Vacancy defects and radii have more significant influences on the thermal conductivity than torsional wrinkles. The main influence mechanism of wrinkles and defects on thermal conductivity is revealed by phonon density of state. This work provides theoretical guidance for thermal manipulation based on the wrinkle-tuning approach.

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Section: Numerical Analysismentioning

confidence: 99%

Thermal conductivity of wrinkled graphene ring with defects

Ji,

Li,

Kadic

et al. 2024

J. Phys.: Condens. Matter

View full text Add to dashboard Cite

show abstract

“…9,40–43 Given that, it becomes paramount to understand the effects of electrode curvature and porosities size, as well as the role played by non-electrostatic ion–ion and ion–surface interactions. 16,44–46…”

Section: Introductionmentioning

confidence: 99%