Investigation of bitumen chloride erosion process mechanism at the molecular level
Artykuł w czasopiśmie
MNiSW
140
Lista 2024
| Status: | |
| Autorzy: | Malinowski Szymon, Franus Wojciech |
| Dyscypliny: | |
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| Rok wydania: | 2026 |
| Wersja dokumentu: | Drukowana | Elektroniczna |
| Język: | angielski |
| Wolumen/Tom: | 26 |
| Numer artykułu: | 101 |
| Strony: | 1 - 25 |
| Impact Factor: | 4,4 |
| Efekt badań statutowych | NIE |
| Finansowanie: | Paid from the funds of the Ministry of Science and Higher Education under contract no. NdS-II/SP/0173/2024/01 of 21.02.2024, task no. 5 in the amount of PLN 1,462,590.80. |
| Materiał konferencyjny: | NIE |
| Publikacja OA: | NIE |
| Abstrakty: | angielski |
| Asphalt pavements are permanently exposed to environmental factors, i.e. de-icing salts, which negatively affect their service properties and consequently shorten their life cycle. In times of increasing environmental awareness, it is necessary to reduce these negative processes and simultaneously prolong the service life of road pavements. In order to achieve this, knowledge of the salt erosion process at the atomic level is required. It is possible only by using computer methods. Therefore, this paper presents the results of quantum chemical calculations at the DFT/B3LYP/6-311 g-dp level. The results clearly show that the formation of the C–Cl chemical bond in the bitumen binder component structures occurs most efficiently in the BbBT molecule, resulting in a reduction of its EHOMO and ELUMO. Furthermore, these structural changes also cause a decrease in its EGAP by approximately 28%. The competitive C–OH bond-forming reaction in the bitumen components occurs via direct uptake of the OH− ion from solution by the previously formed carbocation. The determined energy profiles indicate that this reaction occurs most efficiently in the DOCHN molecule. Considering the fact that this molecule is characterised by a relatively low C–Cl bond formation energy, the obtained results indicate that this molecule is most susceptible to the destructive effects of the salt erosion process. |
