Wetting/non-wetting behaviour of quadrupolar molecules (N2, C2H4, CO2) on planar substrates
| Autor: | Hui Xu, David Nicholson, Duong D. Do, Krittamet Phothong |
|---|---|
| Rok vydání: | 2021 |
| Předmět: |
Materials science
General Chemical Engineering Thermodynamics chemistry.chemical_element 02 engineering and technology General Chemistry 010402 general chemistry 021001 nanoscience & nanotechnology 01 natural sciences Nitrogen Industrial and Manufacturing Engineering 0104 chemical sciences Condensed Matter::Soft Condensed Matter Partial charge Planar Adsorption chemistry Phase (matter) Quadrupole Environmental Chemistry Molecule Wetting Physics::Chemical Physics 0210 nano-technology |
| Zdroj: | Chemical Engineering Journal. 419:129502 |
| ISSN: | 1385-8947 |
| Popis: | Molecular simulations were carried out to evaluate the performance of intermolecular potential models for the adsorbates: nitrogen, ethylene and carbon dioxide with leading quadrupoles. Models having only LJ interactions, are compared with the corresponding multi-site models with partial charges for their performance in describing the experimental data for vapour-liquid equilibrium (VLE), adsorption isotherms and isosteric heat of adsorption on planar adsorbent substrates. It is found that the models with partial charges outperform models using only LJ atoms for the description of adsorption, highlighting the important role of the quadrupole moment in a non-uniform adsorbed phase. These models were then used to construct the wetting maps of nitrogen, ethylene and carbon dioxide as a function of the temperature and the strength of the planar substrate to show the influence of the quadrupole moment on the behaviour of non-wetting/partial wetting/complete wetting at the coexistence pressure of the bulk phase. |
| Databáze: | OpenAIRE |
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