Perez-Carbajo J, Gómez-Álvarez P, Bueno-Perez R, Merkling P J, Calero S
Department of Physical, Chemical, and Natural Systems, University Pablo de Olavide, Ctra. Utrera km 1, 41013 Seville, Spain.
Phys Chem Chem Phys. 2014 Mar 28;16(12):5678-88. doi: 10.1039/c3cp55255a. Epub 2014 Feb 12.
This work is aimed at optimizing a Fischer-Tropsch Gas To Liquid (GTL) process by recycling compounds of the expelled gas mixture using zeolites for the separation. To that end, we have performed a computational study on four structures widely used in industry. A range of Si/Al ratios have been explored and the effects of their distribution assessed. The ability of the considered force fields and molecular models to reproduce experimental results has been widely proved in previously reported studies. Since this tail gas is formed by a five-component mixture, namely carbon dioxide, methane, carbon monoxide, nitrogen and hydrogen, molecular simulations present clear advantages over experiments. In addition, the viability of the Ideal Adsorption Solution Theory (IAST) has been evaluated to easily handle further separation steps. On the basis of the obtained results, we provide a separation scheme to perform sequentially the separation of CO2, CH4, CO, N2 and H2.
这项工作旨在通过使用沸石进行分离来回收排出气体混合物中的化合物，从而优化费托合成气制油（GTL）工艺。为此，我们对工业上广泛使用的四种结构进行了计算研究。研究了一系列硅铝比，并评估了它们分布的影响。在先前报道的研究中，已充分证明了所考虑的力场和分子模型再现实验结果的能力。由于这种尾气是由二氧化碳、甲烷、一氧化碳、氮气和氢气的五组分混合物形成的，分子模拟相对于实验具有明显优势。此外，还评估了理想吸附溶液理论（IAST）在轻松处理进一步分离步骤方面的可行性。根据所得结果，我们提供了一种分离方案，以依次进行二氧化碳、甲烷、一氧化碳、氮气和氢气的分离。
