TY - JOUR
T1 - Computational Study of Water Adsorption in the Hydrophobic Metal-Organic Framework ZIF-8
T2 - Adsorption Mechanism and Acceleration of the Simulations
AU - Zhang, Hongda
AU - Snurr, Randall Q.
N1 - Funding Information:
This work was supported by the U.S. Department of Energy under Award DE-FG02-08ER15967. H.Z. acknowledges support from a Ryan Fellowship from the Northwestern University International Institute for Nanotechnology. Thanks also go to Dr. Benjamin J. Sikora for his help with the implementation of the algorithms.
Publisher Copyright:
© 2017 American Chemical Society.
PY - 2017/11/2
Y1 - 2017/11/2
N2 - 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.
AB - 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.
UR - http://www.scopus.com/inward/record.url?scp=85032820450&partnerID=8YFLogxK
UR - http://www.scopus.com/inward/citedby.url?scp=85032820450&partnerID=8YFLogxK
U2 - 10.1021/acs.jpcc.7b06405
DO - 10.1021/acs.jpcc.7b06405
M3 - Article
AN - SCOPUS:85032820450
SN - 1932-7447
VL - 121
SP - 24000
EP - 24010
JO - Journal of Physical Chemistry C
JF - Journal of Physical Chemistry C
IS - 43
ER -