PMID- 20112988
OWN - NLM
STAT- PubMed-not-MEDLINE
DCOM- 20100429
LR  - 20100219
IS  - 1520-5207 (Electronic)
IS  - 1520-5207 (Linking)
VI  - 114
IP  - 7
DP  - 2010 Feb 25
TI  - Atomistic simulation studies on the dynamics and thermodynamics of nonpolar 
      molecules within the zeolite imidazolate framework-8.
PG  - 2493-503
LID - 10.1021/jp911477a [doi]
AB  - Statistical-mechanics-based simulation studies at the atomistic level of argon 
      (Ar), methane (CH(4)), 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.
FAU - Pantatosaki, Evangelia
AU  - Pantatosaki E
AD  - Institut de Recherches sur la Catalyse et l'Environnement de Lyon, CNRS, 
      Universite de Lyon, 2 Avenue A. Einstein, 69626 Villeurbanne, France.
FAU - Pazzona, Federico G
AU  - Pazzona FG
FAU - Megariotis, Gregory
AU  - Megariotis G
FAU - Papadopoulos, George K
AU  - Papadopoulos GK
LA  - eng
PT  - Journal Article
PL  - United States
TA  - J Phys Chem B
JT  - The journal of physical chemistry. B
JID - 101157530
EDAT- 2010/02/02 06:00
MHDA- 2010/02/02 06:01
CRDT- 2010/02/02 06:00
PHST- 2010/02/02 06:00 [entrez]
PHST- 2010/02/02 06:00 [pubmed]
PHST- 2010/02/02 06:01 [medline]
AID - 10.1021/jp911477a [doi]
PST - ppublish
SO  - J Phys Chem B. 2010 Feb 25;114(7):2493-503. doi: 10.1021/jp911477a.