本征界面吸附驱动原子级光滑纳米流体通道中的选择性
Intrinsic interface adsorption drives selectivity in atomically smooth nanofluidic channels
AI总结：
本研究结合平衡分子动力学、线性响应理论与流体力学，揭示石墨和六方氮化硼纳米通道中本征界面离子吸附如何产生盐选择性与流动电流，为脱盐膜应用提供依据。
摘要：
特定的分子相互作用是纳米流体系统中意外且有用现象的基础，但需要超越传统宏观流体力学的描述。在这篇快报中，我们展示如何将平衡分子动力学模拟和线性响应理论与流体力学相结合，以全面表征纳米流体输运。具体而言，我们研究了由石墨和六方氮化硼制成的二维晶体基底所构成的纳米通道中离子溶液的压力驱动流动。尽管简单的流体力学描述无法预测此类简单系统中的流动电流或盐选择性，但我们观察到，由于在没有净表面电荷的情况下，本征分子相互作用会选择性地将离子吸附到界面，二者均会出现。值得注意的是，这种涌现的选择性表明这些纳米通道可以用作脱盐膜。
英文摘要：
Specific molecular interactions underlie unexpected and useful phenomena in nanofluidic systems, but require descriptions that go beyond traditional macroscopic hydrodynamics. In this letter, we demonstrate how equilibrium molecular dynamics simulations and linear response theory can be synthesized with hydrodynamics to provide a comprehensive characterization of nanofluidic transport. Specifically, we study the pressure driven flows of ionic solutions in nanochannels comprised of two-dimensional crystalline substrates made from graphite and hexagonal boron nitride. While simple hydrodynamic descriptions do not predict a streaming electrical current or salt selectivity in such simple systems, we observe that both arise due to the intrinsic molecular interactions that act to selectively adsorb ions to the interface in the absence of a net surface charge. Notably, this emergent selectivity indicates that these nanochannels can serve as desalination membranes.
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