Centro de Química Estrutural, Instituto Superior Técnico, 1049-001 Lisboa, Portugal.
J Phys Chem B. 2010 Dec 9;114(48):15897-904. doi: 10.1021/jp105713m. Epub 2010 Nov 10.
The solubility of xenon in liquid n-pentane and n-hexane has been studied experimentally, theoretically, and by computer simulation. Measurements of the solubility are reported for xenon + n-pentane as a function of temperature from 254 to 305 K. The uncertainty in the experimental data is less than 0.15%. The thermodynamic functions of solvation such as the standard Gibbs energy, enthalpy, and entropy of solvation have been calculated from Henry's law coefficients for xenon + n-pentane solutions and also for xenon + n-hexane, which were reported in previous work. The results provide a further example of the similarity between the xenon + n-alkane interaction and the n-alkane + n-alkane interactions. Using the SAFT-VR approach we were able to quantitatively predict the experimental solubility for xenon in n-pentane and semiquantitatively that of xenon in n-hexane using simple Lorentz-Berthelot combining rules to describe the unlikely interaction. Henry's constants at infinite dilution for xenon + n-pentane and xenon + n-hexane were also calculated by Monte Carlo simulation using a united atom force field to describe the n-alkane and the Widom test particle insertion method.
氙在正戊烷和正己烷中的溶解度已经通过实验、理论和计算机模拟进行了研究。报道了氙+正戊烷在 254 至 305 K 温度范围内的溶解度测量结果。实验数据的不确定度小于 0.15%。根据亨利定律系数，计算了氙+正戊烷溶液以及之前工作中报道的氙+正己烷的溶解热焓、标准吉布斯自由能和溶解熵等溶解热力学函数。结果提供了氙+正烷烃相互作用与正烷烃+正烷烃相互作用之间相似性的进一步例证。使用 SAFT-VR 方法，我们能够定量预测氙在正戊烷中的实验溶解度，并使用简单的 Lorentz-Berthelot 组合规则来描述不太可能的相互作用，对氙在正己烷中的溶解度进行半定量预测。还使用联合原子力场描述正烷烃和 Widom 测试粒子插入方法，通过蒙特卡罗模拟计算了氙+正戊烷和氙+正己烷的无限稀释亨利常数。
