Influence of thermalization on thermal conduction through molecular junctions: Computational study of PEG oligomers

Hari Datt Pandey, David M. Leitner

Research output: Contribution to journalArticlepeer-review

26 Scopus citations

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.

Original languageEnglish (US)
Article number084701
JournalJournal of Chemical Physics
Volume147
Issue number8
DOIs
StatePublished - Aug 28 2017
Externally publishedYes

ASJC Scopus subject areas

  • Physics and Astronomy(all)
  • Physical and Theoretical Chemistry

Fingerprint Dive into the research topics of 'Influence of thermalization on thermal conduction through molecular junctions: Computational study of PEG oligomers'. Together they form a unique fingerprint.

Cite this