Ludwig Ralf
Institut für Chemie, Abteilung Physikalische Chemie, Universität Rostock, Dr.-Lorenz-Weg 1, D-18051, Rostock, Germany.
Phys Chem Chem Phys. 2008 Aug 7;10(29):4333-9. doi: 10.1039/b803572e. Epub 2008 Jun 5.
We describe a method for calculating thermodynamic properties of ionic liquids by using standard quantum statistical thermodynamics as characterized by ab initio techniques. We review briefly how thermochemical properties for different sized clusters of ionic liquids are calculated by standard ab initio programs. The cluster partition functions allow one to calculate energies, enthalpies and Gibbs energies. Assuming that the ionic liquid exists exclusively as isolated ion-pairs in the gaseous phase and regarding the largest clusters as possible liquid structures, we could estimate vapor pressures, enthalpies of vaporization and entropies of vaporization. For possible boiling points it is shown how they vary with pressure.
我们描述了一种通过使用以从头算技术为特征的标准量子统计热力学来计算离子液体热力学性质的方法。我们简要回顾了如何通过标准的从头算程序来计算不同尺寸离子液体团簇的热化学性质。团簇配分函数可用于计算能量、焓和吉布斯自由能。假设离子液体在气相中仅以孤立离子对的形式存在，并将最大的团簇视为可能的液体结构，我们可以估算蒸气压、汽化焓和汽化熵。对于可能的沸点，展示了它们如何随压力变化。
