标题： 水体系中的氢氧根离子迁移：从头计算精度与毫秒时间尺度 显示英文标题

标题： Hydroxide Mobility in Aqueous Systems: Ab Initio Accuracy with Millisecond Timescales

摘要： 我们提出了一种多尺度模拟方法，用于研究氢氧化钾水溶液中的羟基传输，该方法结合了从头算分子动力学（AIMD）模拟、力场集合平均以及格子蒙特卡洛技术。 此方法通过捕捉水分子间氢键网络的飞秒级介电弛豫动力学，实现了接近从头算的精度，同时将模拟能力扩展到毫秒级扩散时间尺度上。 这种可用长度和时间尺度的非凡扩展使得未来能够研究功能性材料（如纳米结构阴离子交换膜）中羟基迁移率，其中羟基离子通过纳米级通道迁移。 值得注意的是，我们的方法表明单条AIMD轨迹就足以预测不同浓度下的羟基电导率，这突显了其计算效率及其对先进能源材料设计的相关性。 显示英文摘要

摘要： We present a multiscale simulation approach for hydroxide transport in aqueous solutions of potassium hydroxide, combining ab initio molecular dynamics (AIMD) simulations with force field ensemble averaging and lattice Monte Carlo techniques. This method achieves near ab initio accuracy by capturing the femtosecond scale dielectric relaxation dynamics of the aqueous hydrogen bonding network, while extending the simulation capability to millisecond diffusion timescales. This extraordinary extension of the available length and time scales enables future studies of hydroxide mobility in functional materials such as nanostructured anion-exchange membranes, where hydroxide ions migrate through nanometer-sized channels. Remarkably, our approach demonstrates that a single AIMD trajectory is sufficient to predict hydroxide conductivity over a range of concentrations, underscoring its computational efficiency and relevance to the design of advanced energy materials.