Rotational dynamics of propylene inside Na-Y zeolite cages

Pramana

Mala N Rao¹  R Mukhopadhyay¹  S L Chaplot¹  V S Kamble²  Siddharth Gautam¹  V K Sharma1¹  A K Tripathi² 

[1] Solid State Physics Division; Bhabha Atomic Research Centre, Mumbai 400 085, India$$;Chemistry Division, Bhabha Atomic Research Centre, Mumbai 400 085, India$$

关键词: Neutron quasielastic scattering;    porous materials;    molecular dynamics.;   

DOI  :  

学科分类：物理（综合）

来源: Indian Academy of Sciences

【 摘 要 】

We report here the quasielastic neutron scattering (QENS) studies on the dynamics of propylene inside Na-Y zeolite using triple axis spectrometer (TAS) at Dhruva reactor, Trombay. Molecular dynamics (MD) simulations performed on the system had shown that the rotational motion involves energy larger than that involved in the translational motion. Therefore, rotational motion was not observed in our earlier QENS studies on propylene adsorbed Na-Y zeolite using a higher resolution spectrometer at Dhruva. Analysis of the TAS spectra revealed that the quasielastic broadening observed in propylene-loaded zeolite spectra is due to the rotational motion of the propylene molecules. This is consistent with our simulation result. Further, the rotational motion is found to be isotropic. The rotational diffusion coefficient has been obtained.

【 授权许可】

Unknown