The formation and dynamics of proton wires in channel environments
The formation and dynamics of proton wires in channel environments
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DOI：
10.1016/s0006-3495(01)76140-1
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发表时间：
2001-04-01
影响因子：
3.4
通讯作者：
Voth, GA
中科院分区：
文献类型：
--
作者：
Brewer, ML;Schmitt, UW;Voth, GA
利用精确的相互作用模型，研究了水和过剩质子在疏水圆柱形孔道中的平衡和动力学性质.溶剂化结构的过剩质子和它的迁移率沿着的通道被认为是通道半径的函数。据发现，当水质子系统是充分收缩有一个大量增加的扩散，伴随着水分子的扩散沿着通道的过剩质子电荷。这种系统为“质子线”的可能存在提供了明确的证据。
By virtue of an accurate interaction model, the equilibrium and dynamical properties of an excess proton in aqueous systems are studied, in which the water and excess proton are confined to hydrophobic cylindrical channels. Solvation structures of the excess proton and its mobility along the channel are considered as a function of the channel radius. It is found that when the aqueous proton systems are sufficiently constricted there is a substantial increase in the diffusion of the excess proton charge accompanied by a decrease in the diffusion of water molecules along the channel. Such systems present clear evidence for the possible existence of "proton wires".