Thermalization of oscillator chains with onsite anharmonicity and comparison with kinetic theory.

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2016-12

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Abstract

We perform microscopic molecular dynamics simulations of particle chains with an onsite anharmonicity to study relaxation of spatially homogeneous states to equilibrium, and directly compare the simulations with the corresponding Boltzmann-Peierls kinetic theory. The Wigner function serves as a common interface between the microscopic and kinetic level. We demonstrate quantitative agreement after an initial transient time interval. In particular, besides energy conservation, we observe the additional quasiconservation of the phonon density, defined via an ensemble average of the related microscopic field variables and exactly conserved by the kinetic equations. On superkinetic time scales, density quasiconservation is lost while energy remains conserved, and we find evidence for eventual relaxation of the density to its canonical ensemble value. However, the precise mechanism remains unknown and is not captured by the Boltzmann-Peierls equations.

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10.1103/PhysRevE.94.062104

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Mendl, Christian B, Jianfeng Lu and Jani Lukkarinen (2016). Thermalization of oscillator chains with onsite anharmonicity and comparison with kinetic theory. Phys Rev E, 94(6-1). p. 062104. 10.1103/PhysRevE.94.062104 Retrieved from https://hdl.handle.net/10161/14113.

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Scholars@Duke

Lu

Jianfeng Lu

Professor of Mathematics

Jianfeng Lu is an applied mathematician interested in mathematical analysis and algorithm development for problems from computational physics, theoretical chemistry, materials science and other related fields.

More specifically, his current research focuses include:
Electronic structure and many body problems; quantum molecular dynamics; multiscale modeling and analysis; rare events and sampling techniques.


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