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Water Structure, Dynamics, and Sum-Frequency Generation Spectra at Electrified Graphene Interfaces.
The Journal of Physical Chemistry Letters ( IF 4.8 ) Pub Date : 2020-01-10 , DOI: 10.1021/acs.jpclett.9b02924 Yiwei Zhang 1 , Hilton B de Aguiar 2 , James T Hynes 1, 3 , Damien Laage 1
The Journal of Physical Chemistry Letters ( IF 4.8 ) Pub Date : 2020-01-10 , DOI: 10.1021/acs.jpclett.9b02924 Yiwei Zhang 1 , Hilton B de Aguiar 2 , James T Hynes 1, 3 , Damien Laage 1
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The properties of water at an electrified graphene electrode are studied via classical molecular dynamics simulations with a constant potential approach. We show that the value of the applied electrode potential has dramatic effects on the structure and dynamics of interfacial water molecules. While a positive potential slows down the reorientational and translational dynamics of water, an increasing negative potential first accelerates the interfacial water dynamics before a deceleration at very large magnitude potential values. Further, our spectroscopic calculations indicate that the water rearrangements induced by electrified interfaces can be probed experimentally. In particular, the calculated water vibrational sum-frequency generation (SFG) spectra show that SFG specifically reports on the first two water layers at 0 V but that at larger magnitude applied potentials the resulting static field induces long-range contributions to the spectrum. Electrified graphene interfaces provide promising paradigm systems for comprehending both short- and long-range neighboring aqueous system impacts.
中文翻译：
石墨烯电化界面的水结构，动力学和总和产生光谱。
通过经典的分子动力学模拟和恒电位方法研究了带电石墨烯电极上水的性质。我们表明，所施加的电极电势的值对界面水分子的结构和动力学具有显着影响。正电势会减慢水的重新定向和平移动力学，而负电势增加首先会在非常大的电势值减速之前加速界面水动力学。此外，我们的光谱计算表明，带电界面引起的水重排可以通过实验进行探测。特别是，计算得出的水振动总和频率生成（SFG）频谱显示，SFG专门报告了0 V时的前两个水层，但是在较大的施加电势下，所得的静电场对频谱产生了远距离影响。电气化的石墨烯界面提供了有前途的范式系统，可用于理解短距离和长距离相邻水系统的影响。
更新日期：2020-01-10
中文翻译：
石墨烯电化界面的水结构，动力学和总和产生光谱。
通过经典的分子动力学模拟和恒电位方法研究了带电石墨烯电极上水的性质。我们表明，所施加的电极电势的值对界面水分子的结构和动力学具有显着影响。正电势会减慢水的重新定向和平移动力学，而负电势增加首先会在非常大的电势值减速之前加速界面水动力学。此外，我们的光谱计算表明，带电界面引起的水重排可以通过实验进行探测。特别是，计算得出的水振动总和频率生成（SFG）频谱显示，SFG专门报告了0 V时的前两个水层，但是在较大的施加电势下，所得的静电场对频谱产生了远距离影响。电气化的石墨烯界面提供了有前途的范式系统，可用于理解短距离和长距离相邻水系统的影响。
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