4.5 Article

Atomistic Simulation Studies on the Dynamics and Thermodynamics of Nonpolar Molecules within the Zeolite Imidazolate Framework-8

Journal

JOURNAL OF PHYSICAL CHEMISTRY B
Volume 114, Issue 7, Pages 2493-2503

Publisher

AMER CHEMICAL SOC
DOI: 10.1021/jp911477a

Keywords

-

Ask authors/readers for more resources

Statistical-mechanics-based simulation studies at the atomistic level of argon (Ar), methane (CH4), and hydrogen (H-2) sorbed in the zeolite imidazolate framework-8 (ZIF-8) are reported. ZIF-8 is a product of a special kind of chemical process, recently termed as reticular synthesis, which has generated a class of materials of critical importance as molecular binders. In this work, we explore the mechanisms that govern the sorption thermodynamics and kinetics of nonpolar sorbates possessing different sizes and strength of interactions with the metal-organic framework to understand the outstanding properties of this novel class of sorbents, as revealed by experiments published elsewhere. For this purpose, we have developed an in-house modeling procedure involving calculations of sorption isotherms, partial internal energies, various probability density functions, and molecular dynamics for the simulation of the sorbed phase over a wide range of occupancies and temperatures within a digitally reconstructed unit cell of ZIF-8. The results showed that sorbates perceive a marked energetic inhomogeneity within the atomic framework of the metal-organic material under study, resulting in free energy barriers that give rise to inflections in the sorption isotherms and guide the dynamics of guest molecules.

Authors

I am an author on this paper
Click your name to claim this paper and add it to your profile.

Reviews

Primary Rating

4.5
Not enough ratings

Secondary Ratings

Novelty
-
Significance
-
Scientific rigor
-
Rate this paper

Recommended

No Data Available
No Data Available