Investigation of solution structure of aqueous alcohol at high temperatures and high pressures by compton scattering.

水-醇混合物表现出有趣的非理想宏观性质，研究发现这些结果可能来自微观的不规则结构。为了研究微观的不规则分子团聚现象，将X射线辐射溶液的康普顿散射实验与理论计算(MD和量子化学)进行比较是非常有意义的。在这项工作中，我们开发了一个配有铍窗口的不锈钢池，以确保在保持一定信号强度的情况下，在高温和高压下测量康普顿散射，并在350℃和20兆帕下测量了水-酒精混合物的康普顿散射。实验结合了基于分子动力学模拟和量子化学的计算。实验和理论结果表明，在350℃和20 Mpa下，溶液结构在低甲醇组分区发生转变。

Water-alcohol mixtures exhibit interesting non-ideal macroscopic properties and it is found that these results might come from microscopic irregular structures. To investigate microscopic irregular molecular agglomerate, comparison between experimented Compton scattering of solutions by x-ray radiation and theoretical calculations (MD and quantum chemistry) is quite meaningful. In this work, we developed a stainless steel cell equipped with beryllium windows to ensure measurement of Compton scattering at high temperatures and pressures with keeping certain level of signal intensities, and measured Compton scattering of water-alcohol mixtures at 350 ºC and 20 MPa. The experiments are combined with calculations based on MD simulation and quantum chemistry. The experimental and theoretical results suggest a transition of solution structure in the region of low methanol composition at 350 ºC and 20 MPa.