AI Article Synopsis
- The study investigates how thermalization affects heat transfer in molecular junctions, specifically through computational models of polyethylene glycol (PEG) oligomers.
- It calculates thermalization rates in PEG from 100 K to 600 K and examines thermal conduction at PEG interfaces with gold and other materials, relevant for applications like photothermal therapy using gold nanoparticles.
- The findings reveal that thermalization significantly influences thermal conduction, with the results helping to determine when different predictive methods, such as Fourier's law or the Landauer approach, are applicable for understanding heat transport in these systems.
Article Abstract
Thermalization in molecular junctions and the extent to which it mediates thermal transport through the junction are explored and illustrated with computational modeling of polyethylene glycol (PEG) oligomer junctions. We calculate rates of thermalization in the PEG oligomers from 100 K to 600 K and thermal conduction through PEG oligomer interfaces between gold and other materials, including water, motivated in part by photothermal applications of gold nanoparticles capped by PEG oligomers in aqueous and cellular environments. Variation of thermalization rates over a range of oligomer lengths and temperatures reveals striking effects of thermalization on thermal conduction through the junction. The calculated thermalization rates help clarify the scope of applicability of approaches that can be used to predict thermal conduction, e.g., where Fourier's law breaks down and where a Landauer approach is suitable. The rates and nature of vibrational energy transport computed for PEG oligomers are compared with available experimental results.
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| http://dx.doi.org/10.1063/1.4999411 | DOI Listing |
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