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• W4385507799 abstract "ABSTRACTLow-rank coal upgrading poses significant challenges, and conventional collectors like kerosene and diesel exhibit suboptimal performance. While mixed collectors have shown improved flotation outcomes, their interaction mechanism with low-rank coal remains poorly understood. Molecular simulation methods have limitations in studying this mechanism due to the simplified representation of coal models and the neglect of simultaneous adsorption competition among different functional groups. Additionally, All-Atom molecular dynamics (AAMD) simulation suffers from high collector concentrations and pre-placement near the coal surface, hindering the observation of dynamic adsorption processes. To address these limitations, this study employs the Coarse-Grained molecular dynamics (CGMD) method, which closely approximates the actual collector usage in flotation. By utilising a comprehensive low-rank coal classic model, we investigate the dynamic adsorption process, equilibrium adsorption configuration, optimal adsorption site, coal-collector interaction energy, and induced adsorption process between collectors. The CGMD method offers valuable insights into the compounding mechanism of mixed collectors and serves as a theoretical reference for collector mixing.HighlightsA simulation system was developed that closely resembles the actual concentration of collectors used in flotation.The CGMD method effectively captures the dynamic adsorption process of the collector towards the coal surface in water, as well as the self-assembly process of the remaining collector in the water solution.This study successfully simulates the optimal adsorption point and induced adsorption process of the collector on the coal surface without resorting to a simplified model.KEYWORDS: Coarse-grainedlow-rank coalmixed collectorcompounding mechanismadsorption Disclosure statementNo potential conflict of interest was reported by the author(s).Author contributionsData curation, P. Wang; Formal analysis, P. Wang; Investigation, P. Wang, and X. Sun; Methodology, W. Liu. and Q. Zhuo; Project administration, W. Liu. and Q. Zhuo; Resources, W. Liu. and Q. Zhuo; Software, P. Wang; Validation, X. Sun; Writing – original draft, P. Wang; Writing – review & editing, P. Wang.Data availability statementData will be made available on request." @default.
• W4385507799 created "2023-08-03" @default.
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• W4385507799 date "2023-08-03" @default.
• W4385507799 modified "2023-09-27" @default.
• W4385507799 title "A coarse-grained simulation insight of the adsorption process of mixed collector at low-rank coal/water interface" @default.
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• W4385507799 doi "https://doi.org/10.1080/08927022.2023.2242657" @default.
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