- Tytuł:
- Molecular simulation study on hydration of low-rank coal particles and formation of hydration film
- Autorzy:
-
Xia, Yangchao
Yang, Zili
Xing, Yaowen
Gui, Xiahui - Powiązania:
- https://bibliotekanauki.pl/articles/949689.pdf
- Data publikacji:
- 2019
- Wydawca:
- Politechnika Wrocławska. Oficyna Wydawnicza Politechniki Wrocławskiej
- Tematy:
-
low rank coal
water molecule
hydration film
molecular simulation - Opis:
- Water molecules in low-rank coal (LRC) significantly influence its upgrading and utilization. To investigate the hydration of LRC particles and the formation of a hydration film, molecular simulation techniques were innovatively used, including molecular dynamics (MD) simulations and density functional theory (DFT) calculations. The adsorption of water molecules on LRC and various oxygen-containing groups was analyzed. The results show that water molecules adsorb close to the LRC surface and form a large overlapping layer at the LRC/water interface. The radial distribution functions (RDFs) show that the adsorption affinity of water molecules on oxygen-containing sites is stronger than that on carbon-containing sites, and the RDF peaks indicate the existence of a hydration film. Moreover, the differences in adsorption between various oxygen-containing groups depend on both the number of hydrogen bonds and the adsorption distances. The calculated binding energies indicate that the adsorption capacity follows the order carboxyl > phenolic hydroxyl > alcoholic hydroxyl > ether linkage > carbonyl. Experimental results show that a high sorption rate exists between water vapor and LRC samples at the beginning of sorption, which verified the simulation results.
- Źródło:
-
Physicochemical Problems of Mineral Processing; 2019, 55, 2; 586-596
1643-1049
2084-4735 - Pojawia się w:
- Physicochemical Problems of Mineral Processing
- Dostawca treści:
- Biblioteka Nauki
Artykuł