- Tytuł:
- Structure and dynamics of water adsorbed on the lignite surface: Molecular dynamics simulation
- Autorzy:
-
You, Xiaofang
He, Meng
Cao, Xiaoqiang
Lyu, Xianjun
Li, Lin - Powiązania:
- https://bibliotekanauki.pl/articles/109688.pdf
- Data publikacji:
- 2019
- Wydawca:
- Politechnika Wrocławska. Oficyna Wydawnicza Politechniki Wrocławskiej
- Tematy:
-
low rank coal
water molecule
oxygen-containing functional groups
molecular dynamics - Opis:
- The effects of oxygen-containing functional groups on the structure and dynamic properties of water molecules near a lignite surface were investigated through molecular dynamics (MD) simulations. Because of its complex composition and structure, a graphite surface containing hydroxyl, carboxyl, and carbonyl groups was used to represent the lignite surface model. According to X-ray photoelectron spectroscopic (XPS) results, the composing proportion of hydroxyl, carbonyl and carboxyl is 21:13:6. The density profiles of oxygen and hydrogen atoms indicate that the brown coal surface characteristics influence the structural and dynamic properties of water molecules. The interfacial water is much more ordered than bulk water. The results of the radial distribution functions, mean square displacements, and local self-diffusion coefficients for the water molecules in the vicinity of three oxygen-containing functional groups confirmed that carboxyl groups are the preferential adsorption sites.
- Źródło:
-
Physicochemical Problems of Mineral Processing; 2019, 55, 1; 10-20
1643-1049
2084-4735 - Pojawia się w:
- Physicochemical Problems of Mineral Processing
- Dostawca treści:
- Biblioteka Nauki
Artykuł