Methane Adsorption in Zr-Based MOFs: Comparison and Critical Evaluation of Force Fields.

ABSTRACT: The search for nanoporous materials that are highly performing for gas storage and separation is one of the contemporary challenges in material design. The computational tools to aid these experimental efforts are widely available, and adsorption isotherms are routinely computed for huge sets of (hypothetical) frameworks. Clearly the computational results depend on the interactions between the adsorbed species and the adsorbent, which are commonly described using force fields. In this paper, an extensive comparison and in-depth investigation of several force fields from literature is reported for the case of methane adsorption in the Zr-based Metal-Organic Frameworks UiO-66, UiO-67, DUT-52, NU-1000, and MOF-808. Significant quantitative differences in the computed uptake are observed when

SUBMITTER: Vandenbrande S 

PROVIDER: S-EPMC5694967 | biostudies-literature | 2017 Nov

REPOSITORIES: biostudies-literature