Wilhelm-Ostwald Institut für Physikalische und Theoretische Chemie, Universität Leipzig, Linnéstr. 2, D-04103 Leipzig, Germany.
J Chem Phys. 2011 Nov 21;135(19):194113. doi: 10.1063/1.3662071.
An extension of the quantum cluster equilibrium theory to treat binary mixtures is introduced in this work. The necessary equations are derived and a possible implementation is presented. In addition an alternative sampling procedure using widely available experimental data for the quantum cluster equilibrium approach is suggested and tested. An illustrative example, namely, the binary mixture of water and dimethyl sulfoxide, is given to demonstrate the new approach. A basic cluster set is introduced containing the relevant cluster motifs. The populations computed by the quantum cluster equilibrium approach are compared to the experimental data. Furthermore, the excess Gibbs free energy is computed and compared to experiments as well.
本文将量子团簇平衡理论扩展到处理二元混合物。推导了必要的方程，并提出了一种可能的实现方法。此外，还提出并测试了一种使用量子团簇平衡方法的广泛可用实验数据的替代抽样程序。给出了一个说明性的例子，即水和二甲基亚砜的二元混合物，以展示新方法。引入了一个基本的团簇集，其中包含相关的团簇图案。通过量子团簇平衡方法计算的种群与实验数据进行了比较。此外，还计算了超额吉布斯自由能并与实验进行了比较。
