Diffusion Path Reversibility Confirms Symmetry of Surface Barriers
| Autor: | Jörg Kärger, German Sastre, Douglas M. Ruthven |
|---|---|
| Přispěvatelé: | Ministerio de Economía y Competitividad (España), Ministerio de Ciencia, Innovación y Universidades (España) |
| Rok vydání: | 2019 |
| Předmět: |
Surface (mathematics)
Surface barrier Materials science macromolecular substances 02 engineering and technology Microporous material 010402 general chemistry 021001 nanoscience & nanotechnology 01 natural sciences Mass transfer resistance Symmetry (physics) 0104 chemical sciences Surfaces Coatings and Films Electronic Optical and Magnetic Materials Host material General Energy Chemical physics Molecule Physical and Theoretical Chemistry Diffusion (business) 0210 nano-technology |
| Zdroj: | Digital.CSIC. Repositorio Institucional del CSIC instname |
| ISSN: | 1932-7455 1932-7447 |
| Popis: | The mass transfer resistance encountered by guest molecules entering or leaving a microporous host material (the >surface barrier>) is often comparable with or even greater than the internal diffusional resistance and therefore has a major effect on the overall rate of molecular uptake and release. However, direct measurement of surface resistance is difficult and this has impeded our understanding of this phenomenon. It has recently been suggested that surface resistance may be asymmetric-greater for a molecule leaving the pore than for the one that is entering. To investigate this hypothesis, we have carried out molecular dynamics simulations with a model system, methane in silicalite with partial pore blocking at the external surface. The results confirm complete symmetry of the diffusion paths for adsorption and desorption and therefore of the surface resistance, in accordance with the principle of microscopic reversibility. MINECO of Spain is thanked for funding through “Severo Ochoa” (SEV-2016-0683) and RTI2018-101784-B-I00 projects. G.S. thanks the CTI-CSIC and ASIC-UPV for the use of computational facilities. J. K. and D.M.R. acknowledge financial support by the Alexander von Humboldt Foundation and the Fonds der Chemischen Industrie. |
| Databáze: | OpenAIRE |
| Externí odkaz: |
|