Article (Scientific journals)
A thermodynamic investigation of selenium confined in silicalite zeolite
Bichara, C.; Raty, Jean-Yves; Pellenq, R.
2004In Molecular Simulation, 30 (9), p. 601-606
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Keywords :
Monte Carlo simulations; microporous; transition temperature; semi-conductor
Abstract :
[en] In this paper, we study the practical feasibility of selenium adsorption in silicalite-1 zeolite by performing Grand Canonical Monte Carlo (GCMC) simulations on a simulation box including the porous matrix and its outer surface. This work aims at gaining insight on the stability of semi-conductor wires in microporous materials. The simulations at two different temperatures show two distinct behaviors: adsorption occurs inside the pores at 200degreesC while solely on the external surface at 650degreesC. This indicates that adsorption inside the pore network can only proceed below the pseudo-wetting transition temperature that lies between 200 and 650degreesC. The existence of such transition temperature is thus crucial if one aims to produce nanowires from microporous materials by adsorption from a gas phase.
Disciplines :
Physics
Chemistry
Author, co-author :
Bichara, C.
Raty, Jean-Yves  ;  Université de Liège - ULiège > Département de physique > Physique de la matière condensée
Pellenq, R.
Language :
English
Title :
A thermodynamic investigation of selenium confined in silicalite zeolite
Publication date :
10 August 2004
Journal title :
Molecular Simulation
ISSN :
0892-7022
eISSN :
1029-0435
Publisher :
Taylor & Francis Ltd, Abingdon, United Kingdom
Volume :
30
Issue :
9
Pages :
601-606
Peer reviewed :
Peer Reviewed verified by ORBi
Available on ORBi :
since 25 January 2012

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