论文标题
超临界公司的卡马西平溶解度$ _2 $：一项全面的研究
Carbamazepine solubility in supercritical CO$_2$: a comprehensive study
论文作者
论文摘要
在本文中，我们介绍了我们对超临界二氧化碳中卡马西平溶解度的研究。 We have calculated the solubility values along two isochores corresponding to the CO$_2$ densities $ρ= 1.1ρ_{cr}(CO_2)$ and $ρ= 1.3ρ_{cr}(CO_2)$, where $ρ_{cr}(CO_2)$ is the critical density of CO$_2$, in the temperature range from $313$ to $383~K$, as well as along $ t = 318 $，$ 328 $和$ 348〜K $的三个等温线通过基于经典密度功能理论的方法。还使用原位IR光谱和分子动力学模拟沿上述等温线和等温线获得了溶解度值。由于密度功能理论仅考虑了Lennard-Jones相互作用，因此与实验性相比，它可以预期低估了溶解度值。但是，我们已经表明，在经典密度功能理论中计算的数据定性地再现了通过红外光谱和分子动力学模拟获得的溶解度趋势。此外，上跨界压力所获得的位置与实验文献结果非常吻合。
In this paper we present our study of carbamazepine solubility in supercritical carbon dioxide. We have calculated the solubility values along two isochores corresponding to the CO$_2$ densities $ρ= 1.1ρ_{cr}(CO_2)$ and $ρ= 1.3ρ_{cr}(CO_2)$, where $ρ_{cr}(CO_2)$ is the critical density of CO$_2$, in the temperature range from $313$ to $383~K$, as well as along three isotherms at $T=318$, $328$ and $348~K$ by an approach based on the classical density functional theory. The solubility values were also obtained using in situ IR spectroscopy and molecular dynamics simulations along the mentioned isochores and isotherms, respectively. Because the density functional theory only takes into account the Lennard-Jones interactions, it can be expected to underestimate the solubility values when compared to the experimental ones. However, we have shown that the data calculated within the classical density functional theory qualitatively reproduce the solubility trends obtained by IR spectroscopy and molecular dynamics simulation. Moreover, the obtained position of the upper crossover pressure is in good agreement with the experimental literature results.
