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Heat Transfer in Gold Interfaces Capped with Thiolated Polyethylene Glycol: A Molecular Dynamics Study
Sydney A Shavalier1, J Daniel Gezelter1
1Nieuwland Science Hall, Department of Chemistry and Biochemistry, University of Notre Dame, Notre Dame, Indiana 46556, United States.
The Journal of Physical Chemistry. B
|November 18, 2023
Summary
Functionalized gold interfaces with thiolated polyethylene glycol (PEG) show enhanced heat transport. Hydrogen bonding and low-frequency modes contribute to improved thermal conductance, despite gold-sulfur bond barriers.
Area of Science:
- Materials Science
- Computational Chemistry
- Surface Science
Background:
- Understanding heat transport at interfaces is crucial for thermal management in nanomaterials.
- Functionalization of metal surfaces can alter their thermal properties.
- Polyethylene glycol (PEG) is a versatile polymer for surface modification.
Purpose of the Study:
- To investigate heat transport across gold interfaces functionalized with thiolated polyethylene glycol (PEG).
- To determine the effect of metal polarizability and interface geometry on thermal properties.
- To elucidate the mechanisms behind enhanced interfacial thermal conductance.
Main Methods:
- Reverse nonequilibrium molecular dynamics (MD) simulations.
- Utilized embedded atom model (EAM) and polarizable density-readjusted embedded atom model (DR-EAM).
- Studied various gold facets ((111), (110), (100)) and nanoparticles (10-20 Å radii).
Main Results:
- Thiolated PEG-capped gold interfaces exhibit higher interfacial thermal conductance than pristine gold.
- Hydrogen bonding patterns differ between planar and spherical interfaces, influencing energy transfer.
- The gold-sulfur covalent bond presents a significant barrier to thermal conduction.
- Nanoparticles show enhanced low-frequency heat-carrying modes, correlating with higher conductance.
Conclusions:
- Surface functionalization with thiolated PEG effectively enhances heat transport at gold interfaces.
- Interface geometry and solvent interactions play key roles in modulating thermal properties.
- Molecular dynamics simulations provide insights into the atomic-level mechanisms of interfacial heat transfer.
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