𝔖 Bobbio Scriptorium
✦   LIBER   ✦

Molecular modelling of the transport behaviour of C3 and C4 gases through the zeolite DD3R

✍ Scribed by J.H. ter Horst; S.T. Bromley; G.M. van Rosmalen; J.C. Jansen

Book ID
104430654
Publisher
Elsevier Science
Year
2002
Tongue
English
Weight
220 KB
Volume
53
Category
Article
ISSN
1387-1811

No coin nor oath required. For personal study only.

✦ Synopsis

The all-silica zeolite deca-dodecasil 3R (DD3R) has a two-dimensional pore structure which might be used for separation of gas mixtures of small molecules in a zeolite packed bed or membrane configuration. The DD3R pore structure exists of large cages connected by narrow 8-membered oxygen rings. A specially developed and computationally efficient molecular modelling method is used to determine the permeability of a number of gaseous C 3 and C 4 hydrocarbon compounds in a DD3R zeolite membrane. The permeability is determined by the solubility coefficient and the diffusion coefficient. The solubility coefficient is determined from the adsorption energy of a gas molecule in the DD3R cage. The diffusion coefficient is determined from the energy barrier for diffusion which is the energy difference of the gas molecule in the ring and in the cage. High permeabilities and selectivities for the compounds trans-1,3butadiene and propene were determined.

πŸ“œ SIMILAR VOLUMES

Computation of Aromatic C3N4 Networks an
Computation of Aromatic C3N4 Networks and Synthesis of the Molecular Precursor N(C3N3)3Cl6
✍ David T. Vodak; Kibum Kim; Lykourgos Iordanidis; Paul G. Rasmussen; Adam J. Matz πŸ“‚ Article πŸ“… 2003 πŸ› John Wiley and Sons 🌐 English βš– 181 KB πŸ‘ 1 views

The successful synthesis and structural characterization of molecules that represent segments of extended solids is a valuable strategy for learning metric and stereochemical characteristics of those solids. This approach has been useful in cases in which the solids are particularly difficult to cry

The influence of substituents on the geo
The influence of substituents on the geometry of the cyclopropane ring. VII The molecular and crystal structures of bicyclopropylidene (C3H4C3H4) and (dicyclopropylmethylene)cyclopropane [(C3H5)2CC3H4]
✍ J. S. A. M. de Boer; C. H. Stam πŸ“‚ Article πŸ“… 2010 πŸ› Elsevier Science 🌐 English βš– 288 KB

## Abstract Crystals of bicyclopropylidene grown from the liquid are monoclinic, space group __P__2~1~/__n, a__ = 4.9744(3), __b__ = 12.4870(8); __c__ = 4.0366(3) Γ…, Ξ² = 95.077(7)Β° (173 K), __Z__ = 2. The final __R__ for 450 independent observed reflections is 0.036. Crystals of (dicyclopropylmeth