电场中的质子线：Grotthuss机制对电荷迁移的影响
Proton Wires in an Electric Field: the Impact of Grotthuss Mechanism on Charge Translocation
摘要：
本文在两阶段质子输运模型的框架下，模拟了质子在有限氢键链中的迁移。我们探讨了质子重定向运动的影响，以及电场和质子关联对系统动力学的影响。再取向能的增加导致质子电荷从链中周围的水分子转移到内部的水分子。质子在外加电场中沿质子链的迁移具有台阶状特征，伴随着电场阈值效应的发生和质子电荷的剧烈重新分布。电场施加到相关链诱导第一个有序的偶极子结构的形成较低的电场强度，然后，随着进一步的电场强度的增加，一个稳定的状态与Bjerrum D-缺陷。我们分析了Bjerrum缺陷形成/湮灭的主要因素，表明质子线动力学中重取向能、电场和温度之间的复杂相互作用具有很强的影响。
英文摘要：
We present the results of the modeling of proton translocation in finite H-bonded chains in the framework of two-stage proton transport model. We explore the influence of reorientation motion of protons, as well as the effect of electric field and proton correlations on system dynamics. An increase of the reorientation energy results in the transition of proton charge from the surrounding to the inner water molecules in the chain. Proton migration along the chain in an external electric field has a step-like character, proceeding with the occurrence of electric field threshold-type effects and drastic redistribution of proton charge. Electric field applied to correlated chains induces first a formation of ordered dipole structures for lower field strength, and than, with a further field strength increase, a stabilization of states with Bjerrum D-defects. We analyze the main factors responsible for the formation/annihilation of Bjerrum defects showing the strong influence of the complex interplay between reorientation energy, electric field and temperature in the dynamics of proton wire.
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