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首页> 外文期刊>The journal of physical chemistry, C. Nanomaterials and interfaces >Molecular Arrangement of a Mixture of Organosulfur Surfactants at the Aqueous Solution–Vapor Interface Studied by Photoelectron Intensity and Angular Distribution Measurements and Molecular Dynamics Simulations
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Molecular Arrangement of a Mixture of Organosulfur Surfactants at the Aqueous Solution–Vapor Interface Studied by Photoelectron Intensity and Angular Distribution Measurements and Molecular Dynamics Simulations

机译：通过光电子强度和角度分布测量和分子动力学模拟研究的水溶液 - 蒸汽接口中有机硫磺表面活性剂混合物的分子布置和分子动力学模拟

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Photoelectron angular distributions (PADs) from aqueous solution surfaces reveal details of the spatial arrangement of solute molecules at the solution–gas-phase interface. This is demonstrated here for mixed equimolar aqueous solutions of dimethyl sulfoxide/dimethyl sulfone ((CH_(3))_(2)SO)/(CH_(3))_(2)SO_(2)) and dimethyl sulfoxide/dimethyl sulfite ((CH_(3))_(2)SO/(CH_(3))_(2)SO_(3)), all molecules having a propensity to reside near the solution surface. Although the surface-active molecules coexist at the surface, (CH_(3))_(2)SO_(2) yields a more intense sulfur 2p surface photoelectron signal than (CH_(3))_(2)SO, and for (CH_(3))_(2)SO_(3), the effect is even larger. To understand this behavior, we have for one of the solutions mixtures, (CH_(3))_(2)SO/(CH_(3))_(2)SO_(2), performed PAD measurements. Surprisingly, both molecules exhibit almost identical PADs, implying that the emitted photoelectrons have experienced a similar (limited) amount of scattering interactions. Hence, the molecules reside at the same distance with respect to the solution–vacuum interface rather than (CH_(3))_(2)SO_(2) being closer to the surface than (CH_(3))_(2)SO, as one may have assumed based on the relative photoelectron signal intensities. Instead, the relative surface and bulk concentrations of the two compounds differ. We also report S 2p photoelectron spectra from single-component dimethyl sulfide, (CH_(3))_(2)S, aqueous solutions measured at a single detection angle. The exceptionally large surface propensity of (CH_(3))_(2)S is recognized by a narrow, gas-phase-like photoelectron spectrum, revealing that (CH_(3))_(2)S experiences very few hydration interactions. Experimentally observed trends in surface activity for the different molecules, which are complemented here by molecular dynamics simulations, agree with findings obtained with other surface-sensitive techniques. New information on the surface structure of mixed solutions is uniquely obtained from the anisotropic angular distributions of the photoelectrons.
机译：从水溶液表面光电子角分布（的PAD）揭示在溶液气相界面溶质分子的空间排列的细节。这是这里证明了的二甲亚砜/二甲基砜（（CH_（3））_（2）SO）/（CH_（3））_（2）SO_（2））和二甲亚砜/亚硫酸二甲酯的混合等摩尔的水溶液（（CH_（3））_（2）SO /（CH_（3））_（2）SO_（3）），其具有的倾向为驻留在溶液表面附近的所有分子。虽然表面活性分子在表面共存，（CH_（3））_（2）SO_（2）产生更强烈的硫的2p表面光电子信号比（CH_（3））_（2）SO，以及用于（ CH_（3））_（2）SO_（3），效果更大。为了理解这个问题，我们具有用于溶液混合物中的一种，（CH_（3））_（2）SO /（CH_（3））_（2）SO_（2），执行PAD的测量。出人意料的是，这两个分子表现出几乎相同的垫，这意味着所发射的光电子都经历散射相互作用的类似（有限的）量。因此，分子驻留在相同的距离相对于所述溶液真空接口，而不是（CH_（3））_（2）SO_（2）更接近所述表面比（CH_（3））_（2）SO作为一个可能已经基于相对光电子信号强度假定。取而代之的是，这两种化合物的相对表面和体的浓度不同。我们还报告小号2P光电子能谱从单组分二甲基硫醚，（CH_（3））_（2）S，在一个单一的检测角度测量水溶液。的异常大的表面的倾向（CH_（3））_（2）S由窄，气相状光电子光谱，表明（CH_（3））_（2）S经验很少水合相互作用识别。实验观察到的趋势的表面活性的不同的分子，它们通过分子动力学模拟这里补充，与其他表面敏感技术获得的结果一致。唯一地从光电子的各向异性角度分布得到在混合溶液的表面结构的信息。

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