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

水-酒精混合物表现出有趣的非理想宏观性质，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凝聚，将x射线辐射实验溶液的康普顿散射与理论计算（MD和量子化学）进行比较是很有意义的。在这项工作中，我们开发了一种配备铍窗的不锈钢电池，以确保在高温高压下测量康普顿散射，保持一定的信号强度，并在350℃和20 MPa下测量水-酒精混合物的康普顿散射。实验与基于MD模拟和量子化学的计算相结合。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域发生转变。

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.