Simulations on ``Powder'' Samples for Better Agreement with Macroscopic Measurements

Thomas, Angela Mary and Subramanian, Yashonath (2019) Simulations on ``Powder'' Samples for Better Agreement with Macroscopic Measurements. In: JOURNAL OF PHYSICAL CHEMISTRY C, 123 (26). pp. 16172-16178.

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Abstract

Different experimental measurement techniques give widely differing values for diffusivity (D-s) and activation energy (E-a) for the same sample. Values from molecular dynamics simulations agree with quasi-elastic neutron scattering measurements and not with those obtained from macroscopic techniques, such as uptake or zero length column chromatography. We report molecular dynamics simulations on different zeolite samples with intercrystalline space along 0-, 1-, 2-, and 3-dimensions. The results on n-hexane in zeolite NaY samples with intercrystalline space along three-dimensions exhibit values of D-s and E-a in excellent agreement with macroscopic techniques, demonstrating the importance of ``powder'' samples in simulations.

Item Type:	Journal Article
Publication:	JOURNAL OF PHYSICAL CHEMISTRY C
Publisher:	AMER CHEMICAL SOC
Additional Information:	copyright for this article is belongs to AMER CHEMICAL SOC
Department/Centre:	Division of Chemical Sciences > Solid State & Structural Chemistry Unit
Date Deposited:	01 Aug 2019 05:45
Last Modified:	01 Aug 2019 05:45
URI:	http://eprints.iisc.ac.in/id/eprint/63306

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