Simulation of adsorption, diffusion, and permeability of water and ethanol in NaA zeolite membranes

Shenyu Guo; Congli Yu; Xuehong Gu; Wanqin Jin; Jing Zhong; Cheng lung Chen

doi:10.1016/j.memsci.2011.03.043

Simulation of adsorption, diffusion, and permeability of water and ethanol in NaA zeolite membranes

Shenyu Guo, Congli Yu, Xuehong Gu, Wanqin Jin, Jing Zhong, Cheng lung Chen

College of Chemical Engineering

Research output: Contribution to journal › Article › peer-review

55 Scopus citations

Abstract

Grand canonical ensemble Monte Carlo (GCMC) and equilibrium molecular dynamics (EMD) methods were employed to simulate the adsorption and diffusion of water and ethanol in NaA zeolite from 298. K to 423. K. Competitive adsorption was found for the water/ethanol mixture adsorbed in NaA zeolite. The molecular diffusion in zeolite channels is affected more strongly by operating temperature than adsorption. Permeation fluxes of pure water and ethanol through a NaA zeolite membrane were predicted based on the simulated data of adsorption and diffusion. The contributions of adsorption and diffusion to the permeation flux were evaluated. The increased diffusivity at the elevated temperature is the main contributor to the improvement of the water permeation flux.

Original language	English
Pages (from-to)	40-49
Number of pages	10
Journal	Journal of Membrane Science
Volume	376
Issue number	1-2
DOIs	https://doi.org/10.1016/j.memsci.2011.03.043
State	Published - 1 Jul 2011

Keywords

Adsorption
Diffusion
Molecular simulation
NaA zeolite
Permeability

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10.1016/j.memsci.2011.03.043

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title = "Simulation of adsorption, diffusion, and permeability of water and ethanol in NaA zeolite membranes",

abstract = "Grand canonical ensemble Monte Carlo (GCMC) and equilibrium molecular dynamics (EMD) methods were employed to simulate the adsorption and diffusion of water and ethanol in NaA zeolite from 298. K to 423. K. Competitive adsorption was found for the water/ethanol mixture adsorbed in NaA zeolite. The molecular diffusion in zeolite channels is affected more strongly by operating temperature than adsorption. Permeation fluxes of pure water and ethanol through a NaA zeolite membrane were predicted based on the simulated data of adsorption and diffusion. The contributions of adsorption and diffusion to the permeation flux were evaluated. The increased diffusivity at the elevated temperature is the main contributor to the improvement of the water permeation flux.",

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T1 - Simulation of adsorption, diffusion, and permeability of water and ethanol in NaA zeolite membranes

AU - Guo, Shenyu

AU - Yu, Congli

AU - Gu, Xuehong

AU - Jin, Wanqin

AU - Zhong, Jing

AU - Chen, Cheng lung

PY - 2011/7/1

Y1 - 2011/7/1

N2 - Grand canonical ensemble Monte Carlo (GCMC) and equilibrium molecular dynamics (EMD) methods were employed to simulate the adsorption and diffusion of water and ethanol in NaA zeolite from 298. K to 423. K. Competitive adsorption was found for the water/ethanol mixture adsorbed in NaA zeolite. The molecular diffusion in zeolite channels is affected more strongly by operating temperature than adsorption. Permeation fluxes of pure water and ethanol through a NaA zeolite membrane were predicted based on the simulated data of adsorption and diffusion. The contributions of adsorption and diffusion to the permeation flux were evaluated. The increased diffusivity at the elevated temperature is the main contributor to the improvement of the water permeation flux.

AB - Grand canonical ensemble Monte Carlo (GCMC) and equilibrium molecular dynamics (EMD) methods were employed to simulate the adsorption and diffusion of water and ethanol in NaA zeolite from 298. K to 423. K. Competitive adsorption was found for the water/ethanol mixture adsorbed in NaA zeolite. The molecular diffusion in zeolite channels is affected more strongly by operating temperature than adsorption. Permeation fluxes of pure water and ethanol through a NaA zeolite membrane were predicted based on the simulated data of adsorption and diffusion. The contributions of adsorption and diffusion to the permeation flux were evaluated. The increased diffusivity at the elevated temperature is the main contributor to the improvement of the water permeation flux.

KW - Adsorption

KW - Diffusion

KW - Molecular simulation

KW - NaA zeolite

KW - Permeability

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DO - 10.1016/j.memsci.2011.03.043

M3 - 文章

AN - SCOPUS:79957562260

SN - 0376-7388

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JO - Journal of Membrane Science

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ER -

Simulation of adsorption, diffusion, and permeability of water and ethanol in NaA zeolite membranes

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Keywords

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