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Mode-coupling theory and molecular dynamics simulation for heat conduction in a chain with transverse motions

Jian-Sheng Wang·Baowen Li
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Abstract

We study heat conduction in a one-dimensional chain of particles with longitudinal as well as transverse motions. The particles are connected by two-dimensional harmonic springs together with bending angle interactions. The problem is analyzed by mode-coupling theory and compared with molecular dynamics. We find very good, quantitative agreement for the damping of modes between a full mode-coupling theory and molecular dynamics result, and a simplified mode-coupling theory gives qualitative description of the damping. The theories predict generically that thermal conductance diverges as N^{1/3} as the size N increases for systems terminated with heat baths at the ends. The N^{2/5} dependence is also observed in molecular dynamics which we attribute to crossover effect.

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Jian-Sheng Wang, Baowen Li. 2004-03-05. Mode-coupling theory and molecular dynamics simulation for heat conduction in a chain with transverse motions. https://doi.org/10.1103/physreve.70.021204

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