测量表面电荷：为什么实验表征和分子建模应该耦合
Measuring surface charge: why experimental characterization and molecular modeling should be coupled
摘要：
表面电荷控制着软物质和微/纳流体系统的许多静态和动态特性，但其明确的测量形成了一个挑战。标准表征方法通常探测有效的表面电荷，这提供了有限的洞察力的分布和动力学的电荷在整个界面上，并不能预测一致的所有表面电荷支配的属性。新的实验方法提供了关于结构和运输的局部信息，但通常需要模型来解释原始数据。相反，分子动力学模拟有助于显示标准模型的局限性，并开发更准确的，但它们的可靠性是有限的经验相互作用势，他们通常based. This审查强调最近的发展和局限性，在实验和计算研究的重点是液-固界面。基于最近的研究，我们提出的情况下，耦合的实验和模拟是关键tomitigate方法的缺点，并解决有关带电接口的开放问题。
英文摘要：
Surface charge controls many static and dynamic properties of soft matter and micro/nanofluidic systems, but its unambiguous measurement forms a challenge. Standard characterization methods typically probe an effective surface charge, which provides limited insight into the distribution and dynamics of charge across the interface, and which cannot predict consistently all surface-charge-governed properties. New experimental approaches provide local information on both structure and transport, but models are typically required to interpret raw data. Conversely, molecular dynamics simulations have helped showing the limits of standard models and developing more accurate ones, but their reliability is limited by the empirical interaction potentials they are usually based on. This review highlights recent developments and limitations in both experimental and computational research focusing on the liquid-solid interface. Based on recent studies, we make the case that coupling of experiments and simulations is pivotal tomitigate methodological shortcomings and address open problems pertaining to charged interfaces.
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