苯丙氨酸、色氨酸和酪氨酸-MOF-5 复合物选择性吸附二氧化碳和甲烷的潜力

IF 1.8 4区 工程技术 Q3 POLYMER SCIENCE
Abdullahi Moyosore, Haslina Ahmad, Muhammad Alif Muhammad Latif, Mostafa Yousefzadeh Borzehandani, Mohd Basyaruddin AbdulRahman, Emilia Abdelmalek
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引用次数: 0

摘要

金属有机框架(MOFs)是一种多用途材料,具有高孔隙率、大比表面积和卓越的稳定性等优异特性,因此在各种应用领域都具有吸引力。MOF-5 以其热稳定性和比表面积脱颖而出,在药物输送和气体吸附等多种应用领域大有可为。本研究利用大规范蒙特卡洛(GCMC)模拟,探讨了氨基酸 MOF(AA-MOF)复合材料(包括苯丙氨酸、色氨酸和酪氨酸)选择性吸附 CO2 和 CH4 的潜力。研究了 MOF-5 中氨基酸组成和空间排列对二氧化碳和甲烷选择性吸附性能的影响。结果表明,由于 CO2 与色氨酸之间的相互作用,色氨酸-MOF-5 对 CO2 的吸收率最高,而苯丙氨酸-MOF-5 对气体的吸附亲和力最低。径向分布函数(RDF)分析揭示了复合材料中独特的气体分布模式,色氨酸在气体吸附中起主导作用。此外,对总能量、吸附焓和亨利系数的分析还有助于深入了解 AA-MOF 复合材料对气体吸附的热力学特性。这项研究加深了人们对氨基酸 MOF 复合材料中二氧化碳和甲烷选择性吸附基本机制的理解,有助于开发高效的气体分离技术。
本文章由计算机程序翻译,如有差异,请以英文原文为准。
Potential of Phenylalanine‐, Tryptophan‐, and Tyrosine‐MOF‐5 Composites for Selective Carbon Dioxide and Methane Adsorption
Metal‐organic frameworks (MOFs) have emerged as versatile materials with exceptional properties, including high porosities, large surface areas, and remarkable stabilities, making them attractive for various applications. MOF‐5 stands out for its thermal stability and surface area, making it promising for diverse applications, including drug delivery and gas adsorption. This study explores the potential of amino acid MOF (AA‐MOF) composites, integrating phenylalanine, tryptophan, and tyrosine, for selective CO2 and CH4 adsorption using grand canonical Monte Carlo (GCMC) simulations. The impact of amino acid composition and spatial arrangement within MOF‐5 on selective CO2 and CH4 adsorption performance have been investigated. The results indicate that tryptophan‐MOF‐5 exhibits the highest CO2 uptake due to the interaction between CO2 and tryptophan, while phenylalanine‐MOF‐5 demonstrated the lowest affinity for gas adsorption. Radial distribution function (RDF) analysis reveals distinct gas distribution patterns within the composites, with tryptophan playing a dominant role in gas adsorption. Additionally, analysis of total energy, enthalpy of adsorption, and Henry's coefficient provide insights into the thermodynamic aspects of gas adsorption onto AA‐MOF composites. This study enhances the understanding of the fundamental mechanisms underlying CO2 and CH4 selective adsorption in amino acid MOF composites, facilitating the development of efficient gas separation technologies.
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来源期刊
Macromolecular Theory and Simulations
Macromolecular Theory and Simulations 工程技术-高分子科学
CiteScore
3.00
自引率
14.30%
发文量
45
审稿时长
2 months
期刊介绍: Macromolecular Theory and Simulations is the only high-quality polymer science journal dedicated exclusively to theory and simulations, covering all aspects from macromolecular theory to advanced computer simulation techniques.
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