title: Thermal boundary conductance and thermal rectification in molecules.
abstract: An approach is presented to calculate thermal boundary resistance in molecules, which occurs, for example, at the interfaces between moieties held at fixed temperatures and a molecular bridge that connects them. If the vibrational frequencies of each moiety lie outside of the band of heat-carrying modes of the bridge, anharmonic interactions mediate thermal conduction at the boundaries. We have expressed thermal boundary conductance in terms of the low-order anharmonic interactions between a moiety and a molecular bridge. Differences in the temperature-dependent boundary conductance at each end of the bridge can be exploited in the design of a molecular thermal diode. The approach is illustrated with the calculation of thermal boundary conductance and thermal rectification in azulene-(CH2)N-anthracene.
authors.affiliation: Department of Chemistry and Chemical Physics Program, University of Nevada , Reno, Nevada 89557, United States.
authors.forename: David M
authors.initials: DM
authors.lastname: Leitner
mesh_terms: D000873:Anthracenes / Q000737:chemistry*; D052176:Azulenes / Q000737:chemistry; D056004:Molecular Dynamics Simulation; D011506:Proteins / Q000737:chemistry / Q000378:metabolism; D013696:Temperature; D013814:Thermal Conductivity; D013816:Thermodynamics; D014867:Water / Q000737:chemistry
chemical_list: D000873:Anthracenes; D052176:Azulenes; D011506:Proteins; D014867:Water; C005525:azulene; C034020:anthracene