Mutual Diffusivity of an n-Hexane-2,2-Dimethyl Butane Binary Mixture Confined to Zeolite y

Ahsan, SAMS and Bhattacharyya, AJ and Reddy, G and Durani, S and Subramanian, Y (2020) Mutual Diffusivity of an n-Hexane-2,2-Dimethyl Butane Binary Mixture Confined to Zeolite y. In: Journal of Physical Chemistry B, 124 (39). pp. 8618-8627.

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Abstract

A molecular dynamic study of a mixture of n-hexane and 2,2-dimethyl butane (22DMB) confined to zeolite NaY has been carried out to understand the distinct diffusivity and mutual diffusivity. Results have been compared with the bulk mixture. For each of these mixtures, eight different runs were employed to compute distinct and mutual diffusivity. From the velocity auto- and cross-correlation functions between n-hexane and n-hexane, n-hexane and 22DMB, 22DMB and 22DMB, the self- and distinct diffusivity of the mixture has been computed. The thermodynamic factor and mutual diffusivity have been calculated. The ratio of D11 to Ds is seen to be 1.11 and 0.75 for the confined mixture, while they are 1.21 and 0.79 for the bulk mixture at 200 and 300 K, respectively.

Item Type:	Journal Article
Publication:	Journal of Physical Chemistry B
Publisher:	American Chemical Society
Additional Information:	The copyright for this article belongs to American Chemical Society.
Keywords:	Binary mixtures; Butane; Diffusion; Molecular dynamics; Sodium alloys; Zeolites, 2 ,2-dimethyl butane; Bulk mixtures; Cross-correlation function; N hexane; Thermodynamic factors; Zeolite NaY, Hexane
Department/Centre:	Division of Chemical Sciences > Solid State & Structural Chemistry Unit
Date Deposited:	13 Feb 2023 08:27
Last Modified:	13 Feb 2023 08:27
URI:	https://eprints.iisc.ac.in/id/eprint/80206

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