Transport in nanoporous zeolites: relationships between sorbate size, entropy, and diffusivity

The Journal of Chemical Physics
Bhaskar J BorahS Yashonath

Abstract

Molecular dynamics simulations have been performed on monatomic sorbates confined within zeolite NaY to obtain the dependence of entropy and self-diffusivity on the sorbate diameter. Previously, molecular dynamics simulations by Santikary and Yashonath [J. Phys. Chem. 98, 6368 (1994)], theoretical analysis by Derouane et al. [J. Catal. 110, 58 (1988)] as well as experiments by Kemball [Adv. Catal. 2, 233 (1950)] found that certain sorbates in certain adsorbents exhibit unusually high self-diffusivity. Experiments showed that the loss of entropy for certain sorbates in specific adsorbents was minimum. Kemball suggested that such sorbates will have high self-diffusivity in these adsorbents. Entropy of the adsorbed phase has been evaluated from the trajectory information by two alternative methods: two-phase and multiparticle expansion. The results show that anomalous maximum in entropy is also seen as a function of the sorbate diameter. Further, the experimental observation of Kemball that minimum loss of entropy is associated with maximum in self-diffusivity is found to be true for the system studied here. A suitably scaled dimensionless self-diffusivity shows an exponential dependence on the excess entropy of the adsorbed phase...Continue Reading

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Citations

May 3, 2014·The Journal of Chemical Physics·Saurav Prasad, Charusita Chakravarty
Aug 3, 2014·The Journal of Chemical Physics·Kuan-Yu YehShiang-Tai Lin
Apr 4, 2015·The Journal of Chemical Physics·James CarmerThomas M Truskett
May 3, 2015·The Journal of Chemical Physics·Jonathan A BollingerThomas M Truskett
Nov 2, 2015·The Journal of Chemical Physics·Debdas DhabalCharusita Chakravarty
Dec 11, 2014·The Journal of Physical Chemistry. B·Leandro B KrottMarcia C Barbosa
Aug 16, 2016·Physical Chemistry Chemical Physics : PCCP·Yu LiuYing Hu
Feb 23, 2020·Chemphyschem : a European Journal of Chemical Physics and Physical Chemistry·Kun LiuJianguo Mi
Oct 10, 2014·Physical Chemistry Chemical Physics : PCCP·Evangelos VoyiatzisMichael C Böhm
Jan 31, 2014·Physical Review Letters·Trond S IngebrigtsenJeppe C Dyre
Mar 20, 2021·Physical Review. E·Luhui NingKe Chen
Jan 30, 2019·Langmuir : the ACS Journal of Surfaces and Colloids·C Z QiaoW Dong
Oct 29, 2014·The Journal of Physical Chemistry. B·Jonathan A BollingerThomas M Truskett

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Methods Mentioned

BETA
static adsorption microcalorimetry
NMR
inelastic neutron scattering

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