Emergence of quasiequilibrium state and energy distribution for the beads-spring molecule interacting with a solvent,Physical Review E

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Emergence of quasiequilibrium state and energy distribution for the beads-spring molecule interacting with a solvent
Physical Review E ( IF 2.2 ) Pub Date : 2021-09-10 , DOI: 10.1103/physreve.104.034209
Tatsuo Yanagita ₁ , Tetsuro Konishi ₂

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We study the energy distribution during the emergence of a quasiequilibrium (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. 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 adopting 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 existing in the molecule.

中文翻译：

珠弹簧分子与溶剂相互作用的准平衡态的出现和能量分布

我们研究了在慢速哈密顿系统中弛豫到均分过程中出现准平衡 (QE) 状态期间的能量分布。考虑珠子（质量）通过弹簧连接的珠子弹簧模型。QE 持续很长时间，因为当分子中的弹簧变硬时，高频振动和其他运动之间的能量交换被阻止。我们数值计算了时间平均动能，发现溶剂颗粒的动能总是高于分子中的珠子的动能。这通过在 QE 中采用均分定理来解释，并且与数值结果非常吻合。能量差可以帮助确定系统离达到平衡还有多远，

更新日期：2021-09-10

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