Sungbin Jo , Jayeon Kim , Taesung Jung , Dong-Woo Cho , Chung-Yul Yoo
{"title":"正辛烷/1-辛烯二元混合物在沸石咪唑啉框架 ZIF-8 和 ZIF-67 中的吸附特性:实验与分子模拟相结合的研究","authors":"Sungbin Jo , Jayeon Kim , Taesung Jung , Dong-Woo Cho , Chung-Yul Yoo","doi":"10.1016/j.micromeso.2024.113229","DOIUrl":null,"url":null,"abstract":"<div><p>1-Octene, a linear α-olefin, can be used as a comonomer for producing plastics, oils, waxes, and surfactants. High-purity 1-octene can be obtained by removing paraffin byproducts using energy-intensive distillation. Adsorptive separation using porous material–based adsorbents is a promising alternative to distillation. Most reported adsorbents are zeolites, which preferentially adsorb 1-octene rather than <em>n</em>-octane owing to their polar framework. However, the existing studies are insufficient for investigating apolar adsorbents that adsorb more amounts of <em>n</em>-octane than 1-octene. Herein, the adsorption properties of the apolar adsorbents, zeolitic imidazolate frameworks-8 (ZIF-8) and ZIF-67, obtained from a <em>n</em>-octane/1-octene liquid binary mixture were systematically investigated by conducting batch adsorption experiments for the <em>n</em>-octane volume fraction of 10 %–90 %. Results show that ZIF-8 and ZIF-67 are promising adsorbents for the selective adsorption of <em>n</em>-octane owing to the preferential adsorption of <em>n</em>-octane in the micropores of the ZIFs at the high concentration of <em>n</em>-octane. Configurational-bias grand canonical Monte Carlo simulations confirm that the host–adsorbate energy between ZIF-8 and <em>n</em>-octane is higher than that between ZIF-8 and 1-octene, whereas the host–adsorbate energy between ZIF-67 and <em>n</em>-octane is similar to that between ZIF-67 and 1-octene.</p></div>","PeriodicalId":392,"journal":{"name":"Microporous and Mesoporous Materials","volume":null,"pages":null},"PeriodicalIF":4.8000,"publicationDate":"2024-06-22","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":"0","resultStr":"{\"title\":\"Adsorption properties of n-octane/1-octene binary mixtures in the zeolitic imidazolate frameworks, ZIF-8 and ZIF-67: Combined experimental and molecular simulation study\",\"authors\":\"Sungbin Jo , Jayeon Kim , Taesung Jung , Dong-Woo Cho , Chung-Yul Yoo\",\"doi\":\"10.1016/j.micromeso.2024.113229\",\"DOIUrl\":null,\"url\":null,\"abstract\":\"<div><p>1-Octene, a linear α-olefin, can be used as a comonomer for producing plastics, oils, waxes, and surfactants. High-purity 1-octene can be obtained by removing paraffin byproducts using energy-intensive distillation. Adsorptive separation using porous material–based adsorbents is a promising alternative to distillation. Most reported adsorbents are zeolites, which preferentially adsorb 1-octene rather than <em>n</em>-octane owing to their polar framework. However, the existing studies are insufficient for investigating apolar adsorbents that adsorb more amounts of <em>n</em>-octane than 1-octene. Herein, the adsorption properties of the apolar adsorbents, zeolitic imidazolate frameworks-8 (ZIF-8) and ZIF-67, obtained from a <em>n</em>-octane/1-octene liquid binary mixture were systematically investigated by conducting batch adsorption experiments for the <em>n</em>-octane volume fraction of 10 %–90 %. Results show that ZIF-8 and ZIF-67 are promising adsorbents for the selective adsorption of <em>n</em>-octane owing to the preferential adsorption of <em>n</em>-octane in the micropores of the ZIFs at the high concentration of <em>n</em>-octane. Configurational-bias grand canonical Monte Carlo simulations confirm that the host–adsorbate energy between ZIF-8 and <em>n</em>-octane is higher than that between ZIF-8 and 1-octene, whereas the host–adsorbate energy between ZIF-67 and <em>n</em>-octane is similar to that between ZIF-67 and 1-octene.</p></div>\",\"PeriodicalId\":392,\"journal\":{\"name\":\"Microporous and Mesoporous Materials\",\"volume\":null,\"pages\":null},\"PeriodicalIF\":4.8000,\"publicationDate\":\"2024-06-22\",\"publicationTypes\":\"Journal Article\",\"fieldsOfStudy\":null,\"isOpenAccess\":false,\"openAccessPdf\":\"\",\"citationCount\":\"0\",\"resultStr\":null,\"platform\":\"Semanticscholar\",\"paperid\":null,\"PeriodicalName\":\"Microporous and Mesoporous Materials\",\"FirstCategoryId\":\"88\",\"ListUrlMain\":\"https://www.sciencedirect.com/science/article/pii/S1387181124002518\",\"RegionNum\":3,\"RegionCategory\":\"材料科学\",\"ArticlePicture\":[],\"TitleCN\":null,\"AbstractTextCN\":null,\"PMCID\":null,\"EPubDate\":\"\",\"PubModel\":\"\",\"JCR\":\"Q1\",\"JCRName\":\"CHEMISTRY, APPLIED\",\"Score\":null,\"Total\":0}","platform":"Semanticscholar","paperid":null,"PeriodicalName":"Microporous and Mesoporous Materials","FirstCategoryId":"88","ListUrlMain":"https://www.sciencedirect.com/science/article/pii/S1387181124002518","RegionNum":3,"RegionCategory":"材料科学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":null,"EPubDate":"","PubModel":"","JCR":"Q1","JCRName":"CHEMISTRY, APPLIED","Score":null,"Total":0}
Adsorption properties of n-octane/1-octene binary mixtures in the zeolitic imidazolate frameworks, ZIF-8 and ZIF-67: Combined experimental and molecular simulation study
1-Octene, a linear α-olefin, can be used as a comonomer for producing plastics, oils, waxes, and surfactants. High-purity 1-octene can be obtained by removing paraffin byproducts using energy-intensive distillation. Adsorptive separation using porous material–based adsorbents is a promising alternative to distillation. Most reported adsorbents are zeolites, which preferentially adsorb 1-octene rather than n-octane owing to their polar framework. However, the existing studies are insufficient for investigating apolar adsorbents that adsorb more amounts of n-octane than 1-octene. Herein, the adsorption properties of the apolar adsorbents, zeolitic imidazolate frameworks-8 (ZIF-8) and ZIF-67, obtained from a n-octane/1-octene liquid binary mixture were systematically investigated by conducting batch adsorption experiments for the n-octane volume fraction of 10 %–90 %. Results show that ZIF-8 and ZIF-67 are promising adsorbents for the selective adsorption of n-octane owing to the preferential adsorption of n-octane in the micropores of the ZIFs at the high concentration of n-octane. Configurational-bias grand canonical Monte Carlo simulations confirm that the host–adsorbate energy between ZIF-8 and n-octane is higher than that between ZIF-8 and 1-octene, whereas the host–adsorbate energy between ZIF-67 and n-octane is similar to that between ZIF-67 and 1-octene.
期刊介绍:
Microporous and Mesoporous Materials covers novel and significant aspects of porous solids classified as either microporous (pore size up to 2 nm) or mesoporous (pore size 2 to 50 nm). The porosity should have a specific impact on the material properties or application. Typical examples are zeolites and zeolite-like materials, pillared materials, clathrasils and clathrates, carbon molecular sieves, ordered mesoporous materials, organic/inorganic porous hybrid materials, or porous metal oxides. Both natural and synthetic porous materials are within the scope of the journal.
Topics which are particularly of interest include:
All aspects of natural microporous and mesoporous solids
The synthesis of crystalline or amorphous porous materials
The physico-chemical characterization of microporous and mesoporous solids, especially spectroscopic and microscopic
The modification of microporous and mesoporous solids, for example by ion exchange or solid-state reactions
All topics related to diffusion of mobile species in the pores of microporous and mesoporous materials
Adsorption (and other separation techniques) using microporous or mesoporous adsorbents
Catalysis by microporous and mesoporous materials
Host/guest interactions
Theoretical chemistry and modelling of host/guest interactions
All topics related to the application of microporous and mesoporous materials in industrial catalysis, separation technology, environmental protection, electrochemistry, membranes, sensors, optical devices, etc.