Atomistic understanding of gas separation through nanoporous DDR-type zeolite membrane

Amir Hasanzadeh; Siamak Pakdel; Jafar Azamat; Hamid Erfan-Niya; Alireza Khataee

doi:10.1016/j.chemphys.2020.110985

Atomistic understanding of gas separation through nanoporous DDR-type zeolite membrane

Amir Hasanzadeh, Siamak Pakdel, Jafar Azamat, Hamid Erfan-Niya^*, Alireza Khataee

^*Corresponding author for this work

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

16 Citations (Scopus)

Abstract

Molecular dynamics simulations were applied to evaluate the Kr/Xe separation performance by a pure silica DDR type membrane. The external pressure was applied up to 50 MPa in order to transfer the gas atoms through the membrane. The process was also studied at temperatures ranging from 293 to 373 K. The membrane exhibited best Kr atoms permeation (177.25 × 10⁻⁵ mol/(m²∙s∙Pa)) and selectivity at P = 10 MPa and T = 373 K, which indicates that the best separation performance can be achieved by increasing the temperature without applying higher pressures. The potential of the mean force (PMF) of Kr and Xe confirmed the necessity of applying the driving force for penetration of Kr or Xe atoms through the DDR membrane. Furthermore, the PMF curve demonstrated the higher energy barrier for the passage of Xe through the DDR membrane compared with Kr, which was also verified by simulation outputs.

Original language	English
Article number	110985
Journal	Chemical Physics
Volume	540
DOIs	https://doi.org/10.1016/j.chemphys.2020.110985
Publication status	Published - 1 Jan 2021
Externally published	Yes

Bibliographical note

Publisher Copyright:
© 2020 Elsevier B.V.

Keywords

Gas separation
Molecular dynamics
PMF
Pure silica DDR
Zeolite

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10.1016/j.chemphys.2020.110985

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title = "Atomistic understanding of gas separation through nanoporous DDR-type zeolite membrane",

abstract = "Molecular dynamics simulations were applied to evaluate the Kr/Xe separation performance by a pure silica DDR type membrane. The external pressure was applied up to 50 MPa in order to transfer the gas atoms through the membrane. The process was also studied at temperatures ranging from 293 to 373 K. The membrane exhibited best Kr atoms permeation (177.25 × 10−5 mol/(m2∙s∙Pa)) and selectivity at P = 10 MPa and T = 373 K, which indicates that the best separation performance can be achieved by increasing the temperature without applying higher pressures. The potential of the mean force (PMF) of Kr and Xe confirmed the necessity of applying the driving force for penetration of Kr or Xe atoms through the DDR membrane. Furthermore, the PMF curve demonstrated the higher energy barrier for the passage of Xe through the DDR membrane compared with Kr, which was also verified by simulation outputs.",

keywords = "Gas separation, Molecular dynamics, PMF, Pure silica DDR, Zeolite",

author = "Amir Hasanzadeh and Siamak Pakdel and Jafar Azamat and Hamid Erfan-Niya and Alireza Khataee",

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AU - Hasanzadeh, Amir

AU - Pakdel, Siamak

AU - Azamat, Jafar

AU - Erfan-Niya, Hamid

AU - Khataee, Alireza

PY - 2021/1/1

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N2 - Molecular dynamics simulations were applied to evaluate the Kr/Xe separation performance by a pure silica DDR type membrane. The external pressure was applied up to 50 MPa in order to transfer the gas atoms through the membrane. The process was also studied at temperatures ranging from 293 to 373 K. The membrane exhibited best Kr atoms permeation (177.25 × 10−5 mol/(m2∙s∙Pa)) and selectivity at P = 10 MPa and T = 373 K, which indicates that the best separation performance can be achieved by increasing the temperature without applying higher pressures. The potential of the mean force (PMF) of Kr and Xe confirmed the necessity of applying the driving force for penetration of Kr or Xe atoms through the DDR membrane. Furthermore, the PMF curve demonstrated the higher energy barrier for the passage of Xe through the DDR membrane compared with Kr, which was also verified by simulation outputs.

AB - Molecular dynamics simulations were applied to evaluate the Kr/Xe separation performance by a pure silica DDR type membrane. The external pressure was applied up to 50 MPa in order to transfer the gas atoms through the membrane. The process was also studied at temperatures ranging from 293 to 373 K. The membrane exhibited best Kr atoms permeation (177.25 × 10−5 mol/(m2∙s∙Pa)) and selectivity at P = 10 MPa and T = 373 K, which indicates that the best separation performance can be achieved by increasing the temperature without applying higher pressures. The potential of the mean force (PMF) of Kr and Xe confirmed the necessity of applying the driving force for penetration of Kr or Xe atoms through the DDR membrane. Furthermore, the PMF curve demonstrated the higher energy barrier for the passage of Xe through the DDR membrane compared with Kr, which was also verified by simulation outputs.

KW - Gas separation

KW - Molecular dynamics

KW - PMF

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KW - Zeolite

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Atomistic understanding of gas separation through nanoporous DDR-type zeolite membrane

Abstract

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Keywords

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