date: 2022-03-15T08:11:35Z
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pdf:docinfo:title: Computational Screening of Metal-Organic Frameworks for Ethylene Purification from Ethane/Ethylene/Acetylene Mixture
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subject: Identification of high-performing sorbent materials is the key step in developing energy-efficient adsorptive separation processes for ethylene production. In this work, a computational screening of metal-organic frameworks (MOFs) for the purification of ethylene from the ternary ethane/ethylene/acetylene mixture under thermodynamic equilibrium conditions is conducted. Modified evaluation metrics are proposed for an efficient description of the performance of MOFs for the ternary mixture separation. Two different separation schemes are proposed and potential MOF adsorbents are identified accordingly. Finally, the relationships between the MOF structural characteristics and its adsorption properties are discussed, which can provide valuable information for optimal MOF design.
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dc:title: Computational Screening of Metal-Organic Frameworks for Ethylene Purification from Ethane/Ethylene/Acetylene Mixture
modified: 2022-03-15T08:11:35Z
cp:subject: Identification of high-performing sorbent materials is the key step in developing energy-efficient adsorptive separation processes for ethylene production. In this work, a computational screening of metal-organic frameworks (MOFs) for the purification of ethylene from the ternary ethane/ethylene/acetylene mixture under thermodynamic equilibrium conditions is conducted. Modified evaluation metrics are proposed for an efficient description of the performance of MOFs for the ternary mixture separation. Two different separation schemes are proposed and potential MOF adsorbents are identified accordingly. Finally, the relationships between the MOF structural characteristics and its adsorption properties are discussed, which can provide valuable information for optimal MOF design.
pdf:docinfo:subject: Identification of high-performing sorbent materials is the key step in developing energy-efficient adsorptive separation processes for ethylene production. In this work, a computational screening of metal-organic frameworks (MOFs) for the purification of ethylene from the ternary ethane/ethylene/acetylene mixture under thermodynamic equilibrium conditions is conducted. Modified evaluation metrics are proposed for an efficient description of the performance of MOFs for the ternary mixture separation. Two different separation schemes are proposed and potential MOF adsorbents are identified accordingly. Finally, the relationships between the MOF structural characteristics and its adsorption properties are discussed, which can provide valuable information for optimal MOF design.
pdf:docinfo:creator: Yageng Zhou, Xiang Zhang, Teng Zhou and Kai Sundmacher
meta:author: Yageng Zhou, Xiang Zhang, Teng Zhou and Kai Sundmacher
meta:creation-date: 2022-03-08T12:16:51Z
created: 2022-03-08T12:16:51Z
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Creation-Date: 2022-03-08T12:16:51Z
Author: Yageng Zhou, Xiang Zhang, Teng Zhou and Kai Sundmacher
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dc:description: Identification of high-performing sorbent materials is the key step in developing energy-efficient adsorptive separation processes for ethylene production. In this work, a computational screening of metal-organic frameworks (MOFs) for the purification of ethylene from the ternary ethane/ethylene/acetylene mixture under thermodynamic equilibrium conditions is conducted. Modified evaluation metrics are proposed for an efficient description of the performance of MOFs for the ternary mixture separation. Two different separation schemes are proposed and potential MOF adsorbents are identified accordingly. Finally, the relationships between the MOF structural characteristics and its adsorption properties are discussed, which can provide valuable information for optimal MOF design.
Keywords: metal-organic framework; gas separation; ethylene purification; C2 hydrocarbons; GCMC simulation; MOF screening
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dc:creator: Yageng Zhou, Xiang Zhang, Teng Zhou and Kai Sundmacher
description: Identification of high-performing sorbent materials is the key step in developing energy-efficient adsorptive separation processes for ethylene production. In this work, a computational screening of metal-organic frameworks (MOFs) for the purification of ethylene from the ternary ethane/ethylene/acetylene mixture under thermodynamic equilibrium conditions is conducted. Modified evaluation metrics are proposed for an efficient description of the performance of MOFs for the ternary mixture separation. Two different separation schemes are proposed and potential MOF adsorbents are identified accordingly. Finally, the relationships between the MOF structural characteristics and its adsorption properties are discussed, which can provide valuable information for optimal MOF design.
dcterms:created: 2022-03-08T12:16:51Z
Last-Modified: 2022-03-15T08:11:35Z
dcterms:modified: 2022-03-15T08:11:35Z
title: Computational Screening of Metal-Organic Frameworks for Ethylene Purification from Ethane/Ethylene/Acetylene Mixture
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pdf:docinfo:keywords: metal-organic framework; gas separation; ethylene purification; C2 hydrocarbons; GCMC simulation; MOF screening
pdf:docinfo:modified: 2022-03-15T08:11:35Z
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creator: Yageng Zhou, Xiang Zhang, Teng Zhou and Kai Sundmacher
dc:subject: metal-organic framework; gas separation; ethylene purification; C2 hydrocarbons; GCMC simulation; MOF screening
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meta:keyword: metal-organic framework; gas separation; ethylene purification; C2 hydrocarbons; GCMC simulation; MOF screening
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