Computational Study of Water Adsorption in the Hydrophobic Metal-Organic Framework ZIF-8: Adsorption Mechanism and Acceleration of the Simulations

Hongda Zhang, Randall Q. Snurr*

*Corresponding author for this work

Research output: Contribution to journalArticlepeer-review

19 Scopus citations

Abstract

Adsorption of water can have an important effect on chemical and physical processes in porous materials, such as zeolites and metal-organic frameworks (MOFs). However, the molecular simulation of water adsorption brings many challenges, especially the slow simulation speed. In this study, we examined the hydrophobic MOF ZIF-8 as a representative adsorbent to discover the adsorption mechanism of water in hydrophobic MOFs. Based on the mechanistic insights obtained, we proposed and investigated several advanced Monte Carlo algorithms including energy-bias moves and continuous fractional component Monte Carlo (CFC MC) and were able to accelerate the simulation speed by a factor of 6.7 over the conventional grand canonical Monte Carlo algorithm. The insights obtained from this work may also help improve the molecular simulation efficiency for studies of water adsorption in other hydrophobic materials.

Original languageEnglish (US)
Pages (from-to)24000-24010
Number of pages11
JournalJournal of Physical Chemistry C
Volume121
Issue number43
DOIs
StatePublished - Nov 2 2017

ASJC Scopus subject areas

  • Electronic, Optical and Magnetic Materials
  • Energy(all)
  • Physical and Theoretical Chemistry
  • Surfaces, Coatings and Films

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