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.
ASJC Scopus subject areas
- Electronic, Optical and Magnetic Materials
- Physical and Theoretical Chemistry
- Surfaces, Coatings and Films