Agreement between Experimentally and Theoretically Estimated Orientational Distributions of Solutes at the Air/Water Interface
Agreement between Experimentally and Theoretically Estimated Orientational Distributions of Solutes at the Air/Water Interface
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DOI：
10.1021/jp402674u
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发表时间：
2013-05-02
影响因子：
3.7
通讯作者：
Tahara, Tahei
中科院分区：
文献类型：
--
作者：
Kundu, Achintya;Watanabe, Hidekazu;Tahara, Tahei
采用线性和非线性偏振敏感光谱技术来确定空气/水界面处吸附的溶质分子的取向分布。每个溶质分子都显示出非常广泛的取向分布，标准偏差范围为 16 度到 21 度。经典分子动力学模拟很好地再现了实验确定的取向分布。实验结果与理论计算之间的良好一致性使我们能够阐明空气/水界面的取向分布是如何受溶质分子的化学结构控制的。
Linear and nonlinear polarization-sensitive spectroscopic techniques are employed to determine the orientational distributions of solute molecules adsorbed at the air/water interface. Each solute molecule shows very broad orientational distribution with a standard deviation ranging from 16 degrees to 21 degrees. The experimentally determined orientational distributions are well reproduced by classical molecular dynamics simulations. The good agreement between experimental results and theoretical calculations enables us to elucidate how the orientational distribution at the air/water interface is controlled by the chemical structure of the solute molecules.