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arXiv 1202.3030cond-mat.softcond-mat.dis-nncond-mat.mes-hallq-bio.BM
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高分子的量子电荷输运与构象动力学

Quantum Charge Transport and Conformational Dynamics of Macromolecules

L. Boninsegna, P. Faccioli

摘要:

我们研究了大分子内部的量子激发动力学,这些大分子可以经历构象转变。在论文的第一部分中,我们利用路径积分方法严格地导出了一组同时描述分子和量子输运动力学的耦合运动方程,并且服从涨落/耗散关系。我们还介绍了一种算法,产生最可能的分子和量子运输途径在罕见的,热活化反应。在本文的第二部分中,我们应用这种形式主义来模拟电荷的传播过程中的聚合物从初始拉伸构象的最终球状状态的崩溃。我们发现,当链达到熔融球状态时,电荷动力学被淬灭。使用随机矩阵理论,我们表明,这种转变是由于动力学无序驱动的量子局域化的增加。

英文摘要:

We study the dynamics of quantum excitations inside macromolecules which can undergo conformational transitions. In the first part of the paper, we use the path integral formalism to rigorously derive a set of coupled equations of motion which simultaneously describe the molecular and quantum transport dynamics, and obey the fluctuation/dissipation relationship. We also introduce an algorithm which yields the most probable molecular and quantum transport pathways in rare, thermally-activated reactions. In the second part of the paper, we apply this formalism to simulate the propagation of a charge during the collapse of a polymer from an initial stretched conformation to a final globular state. We find that the charge dynamics is quenched when the chain reaches a molten globule state. Using random matrix theory we show that this transition is due to an increase of quantum localization driven by dynamical disorder.

机构、总结、中文摘要均由AI分析而来,可能存在错误,请以论文正文为准。

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