胍基阳离子在空气-水界面的吸附
Adsorption of Guanidinium Cations to the Air-Water Interface
AI总结：
本文结合深紫外二次谐波光谱与分子模拟，首次证明多原子胍基阳离子倾向吸附于空气-水界面，并量化其吸附自由能及平行排列取向。
摘要：
结合深紫外二次谐波产生光谱与分子模拟，我们确认并量化了胍基阳离子在空气-水界面的特异性吸附。利用Langmuir分析及多浓度测量，我们提取了吸附的吉布斯自由能，发现其大于典型的热能。分子模拟阐明了极化率在调节吸附热力学中的作用，并确立了胍基阳离子在空气-水界面优先平行排列的取向。胍基阳离子是首个被证明对空气-水界面具有亲和倾向的多原子阳离子。因此，这些结果拓展了关于特异性离子吸附日益增长的研究体系。
英文摘要：
Combining Deep-UV second harmonic generation spectroscopy with molecular simulations, we confirm and quantify the specific adsorption of guanidinium cations to the air-water interface. Using a Langmuir analysis and measurements at multiple concentrations, we extract the Gibbs free energy of adsorption, finding it larger than typical thermal energies. Molecular simulations clarify the role of polarizability in tuning the thermodynamics of adsorption, and establish the preferential parallel alignment of guanidinium at the air-water interface. Guanidinium is the first polyatomic cation proven to exhibit a propensity for the air-water interface. As such, these results expand on the growing body of work on specific ion adsorption.
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