Elastic and Inelastic Contributions to Thermal Transport between Chemical Groups and Thermal Rectification in Molecules

Korey M. Reid; Hari Datt Pandey; David M. Leitner

doi:10.1021/acs.jpcc.8b11640

Elastic and Inelastic Contributions to Thermal Transport between Chemical Groups and Thermal Rectification in Molecules

Korey M. Reid, Hari Datt Pandey, David M. Leitner

Research output: Contribution to journal › Article › peer-review

14 Scopus citations

Abstract

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-PEG_n-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.

Original language	English (US)
Pages (from-to)	6256-6264
Number of pages	9
Journal	Journal of Physical Chemistry C
Volume	123
Issue number	10
DOIs	https://doi.org/10.1021/acs.jpcc.8b11640
State	Published - Mar 14 2019
Externally published	Yes

ASJC Scopus subject areas

Electronic, Optical and Magnetic Materials
General Energy
Physical and Theoretical Chemistry
Surfaces, Coatings and Films

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title = "Elastic and Inelastic Contributions to Thermal Transport between Chemical Groups and Thermal Rectification in Molecules",

abstract = "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.",

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AU - Pandey, Hari Datt

AU - Leitner, David M.

PY - 2019/3/14

Y1 - 2019/3/14

N2 - 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.

AB - 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.

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Elastic and Inelastic Contributions to Thermal Transport between Chemical Groups and Thermal Rectification in Molecules

Abstract

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