沸石吸附CO2、N2和CH4的计算研究

IF 3 4区工程技术 Q3 CHEMISTRY, PHYSICAL

Adsorption Pub Date : 2007-09-20 DOI:10.1007/s10450-007-9039-z

E. García-Pérez, J. B. Parra, C. O. Ania, A. García-Sánchez, J. M. van Baten, R. Krishna, D. Dubbeldam, S. Calero

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引用次数: 146

摘要

采用分子模拟方法研究了全硅分子筛对CO2、N2和CH4的吸附性能。对MFI中单个组分的吸附等温线进行了测量和计算，结果吻合较好。此外，在其他所有硅结构中进行了广泛的压力和温度范围的模拟，并对单组分以及具有不同体积成分的二元和三元混合物进行了模拟。对体积组成为50:50 CO2/CH4、50:50 CO2/N2、10:90 CO2/N2和5:90:5 CO2/N2/CH4的混合物在MFI、MOR、ISV、ITE、CHA和DDR中的吸附选择性进行了分析，结果表明，CO2对N2和CH4的吸附选择性随晶体类型和混合物体积组成的不同而不同。

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A computational study of CO2, N2, and CH4 adsorption in zeolites

The adsorption properties of CO₂, N₂ and CH₄ in all-silica zeolites were studied using molecular simulations. Adsorption isotherms for single components in MFI were both measured and computed showing good agreement. In addition simulations in other all silica structures were performed for a wide range of pressures and temperatures and for single components as well as binary and ternary mixtures with varying bulk compositions. The adsorption selectivity was analyzed for mixtures with bulk composition of 50:50 CO₂/CH₄, 50:50 CO₂/N₂, 10:90 CO₂/N₂ and 5:90:5 CO₂/N₂/CH₄ in MFI, MOR, ISV, ITE, CHA and DDR showing high selectivity of adsorption of CO₂ over N₂ and CH₄ that varies with the type of crystal and with the mixture bulk composition.

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来源期刊

Adsorption 工程技术-工程：化工

CiteScore

8.10

自引率

3.00%

发文量

审稿时长

2.4 months

期刊介绍： The journal Adsorption provides authoritative information on adsorption and allied fields to scientists, engineers, and technologists throughout the world. The information takes the form of peer-reviewed articles, R&D notes, topical review papers, tutorial papers, book reviews, meeting announcements, and news. Coverage includes fundamental and practical aspects of adsorption: mathematics, thermodynamics, chemistry, and physics, as well as processes, applications, models engineering, and equipment design. Among the topics are Adsorbents: new materials, new synthesis techniques, characterization of structure and properties, and applications; Equilibria: novel theories or semi-empirical models, experimental data, and new measurement methods; Kinetics: new models, experimental data, and measurement methods. Processes: chemical, biochemical, environmental, and other applications, purification or bulk separation, fixed bed or moving bed systems, simulations, experiments, and design procedures.