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首页> 外文期刊>Physical chemistry chemical physics: PCCP >Microscopic origin of the scattering pre-peak in aqueous propylamine mixtures: X-ray and neutron experiments versus simulations
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Microscopic origin of the scattering pre-peak in aqueous propylamine mixtures: X-ray and neutron experiments versus simulations

机译：丙胺水溶液中散射预峰的微观起源：X射线和中子实验与模拟

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摘要

The structure of aqueous propylamine mixtures is investigated through X-ray and neutron scattering experiments, and the scattered intensities compared with computer simulation data. Both sets of data show a prominent scattering pre-peak, which first appears at propylamine mole fraction x > 0.1 around scattering vector k approximate to 0.2 angstrom(-1), and evolves towards k approximate to 0.8 angstrom(-1) for neat propylamine x = 1. The existence of a scattering pre-peak in this mixture is unexpected, specifically in view of its absence in aqueous 1-propanol or aqueous DMSO mixtures. The detailed analysis of the various atom-atom structure factors and snapshots indicates that significant micro-structures exist, which produces correlation pre-peaks in the atom-atom structure factors, positive for like species atom correlations and negative for cross species correlations. The scattering pre-peak depends on how these two contributions cancel out or not. The way the amine group bonds with water produces a pre-peak through an imbalance of the positive and negative scattering contributions, unlike 1-propanol and DMSO, where these 2 contributions compensate exactly. Hence molecular simulations demonstrate how chemical details influence the microscopic segregation in different types of molecular emulsions and can be detected or not by scattering experiments.
机译：通过X射线和中子散射实验研究丙基胺混合物的结构，与计算机模拟数据相比，散射强度。两组数据显示出突出的散射预峰，其首先在散射载体k周围出现丙胺摩尔分数x> 0.1近似为0.2埃（-1），并向k近似为0.8埃（-1），用于整齐丙胺X = 1.在该混合物中存在散射预峰是出乎意料的，特别是考虑到其在1-丙醇水溶液或DMSO混合物中的不存在。对各种原子原子结构因子和快照的详细分析表明存在显着的微结构，其在原子 - 原子结构因子中产生相关预峰，阳性物种原子相关性和交叉物种相关性的阴性。散射前高峰取决于这两个贡献如何抵消或不取消。胺基键与水的方式通过阳性和负散射贡献的不平衡，与1-丙醇和DMSO不同，这些贡献完全补偿了预峰值。因此，分子模拟表明了化学细节如何影响不同类型的分子乳液中的显微偏析，并且可以通过散射实验来检测或不检测。

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