Multiscale exploration of hydrocarbon adsorption and hopping through ZSM-5 channels - from Monte Carlo modelling to experiment
| Autor: | Karolina A. Tarach, Miguel Palomino, Susana Valencia, Fernando Rey, Witold Piskorz, Maciej Strzempek, Kinga Góra-Marek |
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| Přispěvatelé: | Ministerio de Economía y Competitividad (España), Ministerio de Ciencia, Innovación y Universidades (España) |
| Rok vydání: | 2021 |
| Předmět: |
chemistry.chemical_classification
Materials science Monte Carlo method General Physics and Astronomy Thermodynamics Sorption 02 engineering and technology 010402 general chemistry 021001 nanoscience & nanotechnology 01 natural sciences 0104 chemical sciences Hydrocarbon Adsorption chemistry Gravimetric analysis Physical and Theoretical Chemistry Diffusion (business) ZSM-5 0210 nano-technology Spectroscopy |
| Zdroj: | Digital.CSIC. Repositorio Institucional del CSIC instname RiuNet. Repositorio Institucional de la Universitat Politécnica de Valéncia |
| ISSN: | 1463-9084 |
| Popis: | [EN] In this article the results of statistical MC modelling corroborated by the FT-IR spectroscopy and gravimetric adsorption studies of low aliphatic hydrocarbons in ZSM-5 (Si/Al = 28 or silicalite) are presented. The extension of the existing Dubbeldam's forcefield towards inclusion of the finite aluminium-containing zeolites is proposed and its applicability is verified experimentally for the sorption of linear and branched hydrocarbons. The FT-IR spectroscopy applicability to follow the kinetics of small hydrocarbon adsorption has been successfully verified by the application of the Crank solution for diffusion to spectroscopy derived results. The present study was funded by the National Science Centre of Poland (grant 2016/23/B/ST4/00088). We acknowledge the Spanish Ministry of Sciences, Innovation and Universities (MCIU) and State Research Agency (AEI) for their funding via projects Program Severo Ochoa SEV-2016-0683 and RTI2018-101033-B-I00. |
| Databáze: | OpenAIRE |
| Externí odkaz: |
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