High-Throughput Computational Screening of the Metal Organic Framework Database for CH₄/H₂ Separations.

ABSTRACT: Metal organic frameworks (MOFs) have been considered as one of the most exciting porous materials discovered in the last decade. Large surface areas, high pore volumes, and tailorable pore sizes make MOFs highly promising in a variety of applications, mainly in gas separations. The number of MOFs has been increasing very rapidly, and experimental identification of materials exhibiting high gas separation potential is simply impractical. High-throughput computational screening studies in which thousands of MOFs are evaluated to identify the best candidates for target gas separation is crucial in directing experimental efforts to the most useful materials. In this work, we used molecular simulations to screen the most complete and recent collection of MOFs from the Cambridge Structural Datab

SUBMITTER: Altintas C 

PROVIDER: S-EPMC5799876 | biostudies-literature | 2018 Jan

REPOSITORIES: biostudies-literature