Department of Bioengineering, Rice University, Houston, TX 77005, USA.
FD Computing, Stijn Streuvelsstraat 64, 2340, Beerse, Belgium.
Chempluschem. 2020 Feb;85(2):277-284. doi: 10.1002/cplu.201900679. Epub 2019 Dec 17.
One strategy to mitigate global warming is carbon capture and sequestration. Membrane separation is one promising approach to separation of CO from feed streams. Here we report the investigation of four zeolites that have been predicted to be effective at separating CO from methane, but which have not to date been synthesized experimentally as membranes. Using an in silico de novo design procedure, we identify organic structure-directing agents (OSDAs) that are predicted to aid the synthesis of these zeolites. Using a genetic algorithm approach, we designed OSDAs for zeolites for which no purely siliceous form is known, and we also designed OSDAs for predicted zeolites. Stabilization energies of the best OSDAs designed for the zeolites GIS, ABW, and predicted zeolite 8198030 lie within -8 to -12 kJ/(mol Si), in the range of values for other known OSDAs. Stabilization energies of the OSDAs designed for predicted zeolite 8186909 are -16 kJ/(mol Si), comparable to the best known OSDAs for any zeolite. The OSDAs reported here may lead to zeolites that could enable a practical separation of CO from methane.
一种缓解全球变暖的策略是碳捕获和封存。膜分离是一种很有前途的从进料流中分离 CO 的方法。在这里，我们报告了对四种沸石的研究，这些沸石被预测在从甲烷中分离 CO 方面非常有效，但迄今为止尚未作为膜进行实验合成。我们使用计算从头设计程序，确定了预测有助于合成这些沸石的有机结构导向剂（OSDA）。我们使用遗传算法方法为已知的纯硅形式的沸石设计了 OSDA，还为预测的沸石设计了 OSDA。为 GIS、ABW 沸石和预测的沸石 8198030 设计的最佳 OSDA 的稳定能在 -8 到 -12 kJ/(mol Si)之间，在其他已知 OSDA 的范围内。为预测的沸石 8186909 设计的 OSDA 的稳定能为 -16 kJ/(mol Si)，与任何沸石的最佳已知 OSDA 相当。这里报道的 OSDA 可能会导致能够实现从甲烷中实际分离 CO 的沸石。
