Molecular simulation-based discrimination of effective cationic collectors for long-flame coal flotation

Le résumé fourni par la source

Low-rank coals exhibit strong surface hydrophilicity, causing their poor response to traditional hydrocarbon collectors in flotation. Screening and developing effective collectors present a promising solution to improve low-rank coal flotation. This study proposes a novel approach for evaluating the performance of cationic collectors in long-flame coal flotation by integrating Density Functional Theory and Molecular Dynamics simulations. The results indicate that while the three amine collectors possess similar polar group charges, dodecylamine and HDMEA (CH3(CH2)11NH(CH3)2CH2OH) demonstrate a higher number of hydrogen bond donors/acceptors. This characteristic leads to significantly stronger adsorption energies for dodecylamine (−270.35 kcal/mol) and HDMEA (−264.13 kcal/mol) compared to tridodecylamine (−68.62 kcal/mol) on the coal surface, enhancing their collecting power. In contrast, tridodecylamine features a substantially larger polar group size (302.48 Å3 in volume) than dodecylamine (23.29 Å3 in volume), contributing to obtain a superior selectivity index. Consequently, tridodecylamine is predicted to achieve a better balance between collecting power and selectivity in coal flotation. Experimental flotation results corroborate the theoretical analysis, validating the reliability of the selectivity index as a predictive metric for cationic collector performance. This work provides valuable insights for the molecular design of future cationic collectors for low-rank coal flotation.

Ce résumé expose les affirmations des auteurs. BNTIC ne l’interprète pas comme une validation indépendante des résultats.