Journal
JOURNAL OF CHEMICAL PHYSICS
Volume 147, Issue 8, Pages -Publisher
AIP Publishing
DOI: 10.1063/1.4999411
Keywords
-
Funding
- NSF [CHE-1361776]
- Division Of Chemistry
- Direct For Mathematical & Physical Scien [1361776] Funding Source: National Science Foundation
Ask authors/readers for more resources
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. Published by AIP Publishing.
Authors
I am an author on this paper
Click your name to claim this paper and add it to your profile.
Reviews
Recommended
No Data Available