@article{ISI:000303935700050,
 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 [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,
analogous to excess entropy scaling rules seen in many bulk and confined
fluids. The two trajectory-based estimators for the entropy show good
semiquantitative agreement and provide some interesting microscopic
insights into entropy changes associated with confinement.},
 author = {Borah, Bhaskar J. and Maiti, Prabal K. and Chakravarty, Charusita and
Yashonath, S.},
 doi = {10.1063/1.4706520},
 eissn = {1089-7690},
 issn = {0021-9606},
 journal = {JOURNAL OF CHEMICAL PHYSICS},
 month = {MAY 7},
 number = {17},
 orcid-numbers = {Borah, Bhaskarjyoti/0000-0001-6045-0992
Maiti, Prabal/0000-0002-9956-1136},
 researcherid-numbers = {S, Yashonath/D-1861-2016
Borah, Bhaskarjyoti/AAF-8790-2020
Maiti, Prabal/B-6335-2009},
 times-cited = {20},
 title = {Transport in nanoporous zeolites: Relationships between sorbate size,
entropy, and diffusivity},
 unique-id = {ISI:000303935700050},
 volume = {136},
 year = {2012}
}