Dynamics of Molecules Adsorbed in Zeolitic Systems: Neutron Scattering and MD Simulation Studies

Journal Article · Fri Jul 15 00:00:00 EDT 2011 · AIP Conference Proceedings

DOI:https://doi.org/10.1063/1.3605738· OSTI ID:21608169

Mitra, S; Sharma, V K; Mukhopadhyay, R ^[1]

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1. Solid State Physics Division, Bhabha Atomic Research Centre, Mumbai (India)

Zeolites represent a class of technologically important materials because of their characteristic properties of molecular sieving and catalysis, which makes them indispensable in the petroleum industries. While the catalytic properties depend upon many factors, a major role is played by the dynamics of hydrocarbon gases. In order to be able to tailor make these materials for use in industry for catalytic and sieving purposes, it is important to understand the dynamical properties of the guest molecules adsorbed in the zeolitic materials. It is of interest to study the effects of size and shape of guest molecules and also the host zeolitic structure, governing the diffusion mechanism of the adsorbed species. Here we report the results of Quasielastic Neutron Scattering (QENS) and classical molecular dynamics (MD) simulation studies of two hydrocarbons namely acetylene and propylene adsorbed in two structurally different zeolites Na-Y and ZSM-5.

• OSTI ID: 21608169
• Journal Information: AIP Conference Proceedings, Vol. 1349, Issue 1; Conference: 55. DAE solid state physics symposium 2010, Manipal (India), 26-30 Dec 2010; Other Information: DOI: 10.1063/1.3605738; (c) 2011 American Institute of Physics; Country of input: International Atomic Energy Agency (IAEA); ISSN 0094-243X
• Country of Publication: United States
• Language: English

Related Subjects

75 CONDENSED MATTER PHYSICS
SUPERCONDUCTIVITY AND SUPERFLUIDITY
36 MATERIALS SCIENCE
ACETYLENE
CATALYSIS
DIFFUSION
MOLECULAR DYNAMICS METHOD
MOLECULAR SIEVES
NEUTRON DIFFRACTION
PROPYLENE
QUASI-ELASTIC SCATTERING
ZEOLITES
ADSORBENTS
ALKENES
ALKYNES
CALCULATION METHODS
COHERENT SCATTERING
DIFFRACTION
DIRECT REACTIONS
HYDROCARBONS
INORGANIC ION EXCHANGERS
ION EXCHANGE MATERIALS
MATERIALS
MINERALS
NUCLEAR REACTIONS
ORGANIC COMPOUNDS
QUASI-FREE REACTIONS
SCATTERING
SILICATE MINERALS