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Thermal rectification in ultra-narrow hydrogen functionalized graphene: a non-equilibrium molecular dynamics study
Marjan Sharifi1, Ehsan Heidaryan2
1Applied Multi-Phase Fluid Dynamics Laboratory, School of Mechanical Engineering, Iran University of Science and Technology, Tehran, Iran.
Journal of Molecular Modeling
|September 6, 2022
Summary
This study explores thermal rectification in hydrogen-functionalized graphene using non-equilibrium molecular dynamics simulations. Optimal conditions show 100% thermal rectification, highlighting hydrogen concentration
Area of Science:
- Condensed Matter Physics
- Materials Science
- Nanotechnology
Background:
- Thermal rectification, the directional control of heat flow, is crucial for advanced thermal management.
- Graphene's unique properties make it a promising material for thermal applications.
- Controlling heat flow at the nanoscale requires understanding material functionalization effects.
Purpose of the Study:
- To investigate thermal rectification in ultra-narrow, edge-functionalized graphene nanoribbons.
- To evaluate the impact of mean temperature, hydrogen concentration, and temperature difference on thermal rectification.
- To elucidate the underlying mechanisms of thermal resistance at the graphene interface.
Main Methods:
- Non-equilibrium molecular dynamics (NEMD) simulations were employed.
- The simulation system consisted of ultra-narrow graphene (4.91 Å width) functionalized with hydrogen atoms.
- System parameters including mean temperature, hydrogen concentration, and temperature difference were systematically varied.
Main Results:
- Thermal rectification reached 100% at a mean temperature of 550 K.
- Hydrogen concentration significantly influences thermal rectification, with maximum scattering observed in half-fully hydrogenated systems.
- Thermal rectification decreased with increasing temperature difference between baths, despite increased heat current.
Conclusions:
- Edge-functionalized graphene exhibits significant potential for thermal rectification applications.
- Precise control over hydrogen functionalization is key to optimizing thermal transport properties.
- Phonon scattering at interfaces, influenced by the mismatch in phonon density of states, governs thermal resistance.
