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arXiv · 2101.12209

Emergence of Quasi-equilibrium State and Energy Distribution for the Beads-spring Molecule Interacting with a Solvent

Tatsuo Yanagita·Tetsuro Konishi
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Abstract

We study the energy distribution during the emergence of a quasi-equilibrium (QE) state in the course of relaxation to equipartition in slow-fast Hamiltonian systems. A bead-spring model where beads (masses) are connected by springs is considered, and it is used as a model of polymers. The QE lasts for a long time because the energy exchange between the high-frequency vibrational and other motions is prevented when springs in the molecule become stiff. We numerically calculated the time-averaged kinetic energy and found that the kinetic energy of the solvent particles was always higher than that of the bead in a molecule. This is explained by adapting the equipartition theorem in QE, and it agrees well with the numerical results. The energy difference can help determine how far the system is from achieving equilibrium, and it can be used as an indicator of the number of frozen or inactive degrees exist in the molecule.

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Tatsuo Yanagita, Tetsuro Konishi. 2021-01-28. Emergence of Quasi-equilibrium State and Energy Distribution for the Beads-spring Molecule Interacting with a Solvent. https://doi.org/10.1103/physreve.104.034209

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