固体物质在超临界流体中溶解度的交叉：事实上是什么？
A crossover of the solid substances solubility in supercritical fluids: what is it in fact?
摘要：
我们研究了一个众所周知的现象的外观交叉点，对应的交叉点的固体化合物在超临界流体中的溶解度等温线。与公认的存在两个固定交叉点的理解相反，这两个交叉点限制了溶解度的等压温度反依赖性的区域，我们发现这些点倾向于随着温度的变化而移动，并且在一定阈值的限制下，它们收敛到一个点。我们证明了这一点，分析一组难溶性药物化合物的溶解度数据，这已经通过该方法计算在一个广泛的区域的相图，基于经典的密度泛函理论。对文献中的实验溶解度数据进行彻底分析，发现与我们的结论一致，因为可以发现实验研究的温度范围越宽，可以观察到交叉点漂移的影响越明显。
英文摘要：
We investigate a well-known phenomenon of the appearance of the crossover points, corresponding to the intersections of the solubility isotherms of the solid compound in supercritical fluid. Opposed to the accepted understanding of the existence of two fixed crossover points, which confine the region of the inverse isobaric temperature dependence of the solubility, we have found that these points tend to shift with the change of the temperature and in the limit of the certain threshold value they converge to a single point. We demonstrate this analyzing the solubility data of a set of poorly soluble drug compounds, which have been computed in a wide area of the phase diagram via the approach, based on the classical density functional theory. Thorough analysis of the available in the literature experimental solubility data is found to be in an agreement with our conclusions, as one can find that the wider temperature region of the experimental study is, the more pronounced effect of the crossover points drift can be observed.
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