The structural properties of aqueous 1-4 dioxane mixtures are studied by computer simulations of different water and dioxane force field models, from the perspective of illustrating the link between structural properties at the molecular level and measurable properties such as radiation scattering intensities and Kirkwood–Buff integrals (KBIs). A strategy to consistently correct the KBI obtained from simulations is proposed, which allows us to obtain the genuine KBI corresponding to a given pair of molecular species, in the entire concentration range, and without necessitating excessively large system sizes. The application of this method to the aqueous dioxane mixtures, with an all-atom CHARMM dioxane model and 2 water models, namely, SPC/E and TIP3P, allows one to understand the differences in the structure of the corresponding mixtures at the molecular level, particularly concerning the role of the water aggregates and its model dependence. This study allows us to characterize the dual role played by the concentration fluctuations and the domain segregation, particularly in what concerns the calculated X-ray spectra.

中文翻译：

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用 1,4-二恶烷水溶液混合物说明浓度波动/微异质性二元性


通过不同水和二恶烷力场模型的计算机模拟，从阐明分子水平的结构性质与可测量性质（例如辐射散射强度和 Kirkwood-Buff）之间的联系的角度，研究了水性 1-4 二恶烷混合物的结构性质积分（KBI）。提出了一种一致校正从模拟中获得的 KBI 的策略，这使我们能够在整个浓度范围内获得与给定分子种类对相对应的真实 KBI，并且不需要过大的系统尺寸。将此方法应用于水性二恶烷混合物，具有全原子CHARMM二恶烷模型和2个水模型，即SPC/E和TIP3P，可以让人们在分子水平上了解相应混合物结构的差异，特别是关于水聚集体的作用及其模型依赖性。这项研究使我们能够表征浓度波动和域偏析所发挥的双重作用，特别是在计算的 X 射线光谱方面。