Experimental and molecular dynamics investigations of the effects of ionic surfactants on the wettability of low-rank coal

Jian Gan, Deming Wang, Zhongmin Xiao, Ya-nan Wang, Kang Zhang, Xiaolong Zhu and Shuailong Li

Energy, 2023, vol. 271, issue C

Abstract: The wetting properties of ALES (Ammonium lauryl ether sulfate), SLES (sodium lauryl ether sulfate), TD (dodecyl triethanolamine salfate) and SDS (sodium dodecyl sulfate) solutions and their adsorption capacities on coal dust surface were evaluated by surface tension, contact angle, sink time, wetting rate, and changes in the micromorphology and functional groups on coal surface. The results showed that the four surfactants share similar adhesion and spreading wettability, while they differ notably in immersion wetting. A water-surfactant-low rank coal (LRC) system was established using Materials Studio software and the Wender coal model; then quantum chemical calculations and molecular dynamics (MD) simulations were conducted. The results showed that ALES is of the widest relative concentration distribution range (25.25–60 Å), the largest overlap range (25 Å) and the largest diffusion coefficient (D = 0.318); NH4+ can easily penetrate the surfactant layer, which proves the strong modification ability of ALES to LRC. ALES/LRC/H2O has the lowest interaction energy and the most H-bonds, indicating that ALES is of a strong adsorption capacity. Based on the experimental data and simulation results, the integrated wettabilities of the four surfactants follow ALES＞SLES＞TD＞SDS, partially contributed by the hydrolytic cations and EO groups.

Keywords: Coal dust; Molecular dynamics; Low-rank coal (LRC); Wettability; Adsorption; Hydrolytic cation (search for similar items in EconPapers)
Date: 2023
References: View references in EconPapers View complete reference list from CitEc
Citations: View citations in EconPapers (5)

Downloads: (external link)
http://www.sciencedirect.com/science/article/pii/S0360544223004061
Full text for ScienceDirect subscribers only

Related works:
This item may be available elsewhere in EconPapers: Search for items with the same title.

Export reference: BibTeX RIS (EndNote, ProCite, RefMan) HTML/Text

Persistent link: https://EconPapers.repec.org/RePEc:eee:energy:v:271:y:2023:i:c:s0360544223004061

DOI: 10.1016/j.energy.2023.127012

Access Statistics for this article

Energy is currently edited by Henrik Lund and Mark J. Kaiser

More articles in Energy from Elsevier
Bibliographic data for series maintained by Catherine Liu ().