Effects of Force Field Selection on the Computational Ranking of MOFs for CO₂ Separations.

ABSTRACT: Metal-organic frameworks (MOFs) have been considered as highly promising materials for adsorption-based CO₂ separations. The number of synthesized MOFs has been increasing very rapidly. High-throughput molecular simulations are very useful to screen large numbers of MOFs in order to identify the most promising adsorbents prior to extensive experimental studies. Results of molecular simulations depend on the force field used to define the interactions between gas molecules and MOFs. Choosing the appropriate force field for MOFs is essential to make reliable predictions about the materials' performance. In this work, we performed two sets of molecular simulations using the two widely used generic force fields, Dreiding and UFF, and obtained adsorption data of CO₂/H

SUBMITTER: Dokur D 

PROVIDER: S-EPMC5828708 | biostudies-literature | 2018 Feb

REPOSITORIES: biostudies-literature