Thermal boundary conductance is computed between chemical groups in a molecule consisting of two moieties, anthracene and azulene, bridged by a polyethylene glycol (PEG) oligomer. Because of the vibrational mismatch between the two moieties and the PEG oligomer, both linear and nonlinear coupling between the chemical groups contribute to the thermal boundary conductance, where linear coupling contributes most to thermal conductance in azulene-PEGn-anthracene at low temperature and anharmonic interactions contribute more at room temperature and higher. This system exhibits thermal rectification due to differences in the temperature-dependent thermal boundary conductance between the PEG oligomer and each moiety.
ASJC Scopus subject areas
- Electronic, Optical and Magnetic Materials
- Physical and Theoretical Chemistry
- Surfaces, Coatings and Films