Structure and dynamics of water adsorbed on the lignite surface: Molecular dynamics simulation

• Autorzy: You Xiaofang , He Meng , Cao Xiaoqiang , Lyu Xianjun , Li Lin

Identyfikatory

DOI

10.5277/ppmp18106

• Języki publikacji: EN

Abstrakty

EN

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.

Słowa kluczowe

EN

low rank coal; water molecule; oxygen-containing functional groups; molecular dynamics

• Wydawca: Oficyna Wydawnicza Politechniki Wrocławskiej
• Czasopismo: Physicochemical Problems of Mineral Processing
• Rocznik: 2019
• Tom: Vol. 55, iss. 1
• Strony: 10--20
• Opis fizyczny: Bibliogr. 46 poz., rys., tab.

Twórcy

autor

You Xiaofang

• College of Chemical and Environmental Engineering, Shandong University of Science and Technology, Qingdao 266590, China

autor

He Meng

• College of Chemical and Environmental Engineering, Shandong University of Science and Technology, Qingdao 266590, China

autor

Cao Xiaoqiang

• College of Chemical and Environmental Engineering, Shandong University of Science and Technology, Qingdao 266590, China

autor

Lyu Xianjun

• College of Chemical and Environmental Engineering, Shandong University of Science and Technology, Qingdao 266590, China

autor

Li Lin

• College of Chemical and Environmental Engineering, Shandong University of Science and Technology, Qingdao 266590, China

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Uwagi

Opracowanie rekordu w ramach umowy 509/P-DUN/2018 ze środków MNiSW przeznaczonych na działalność upowszechniającą naukę (2019).