Alizadeh Sahraei Abolfazl, Azizi Dariush, Mokarizadeh Abdol Hadi, Boffito Daria Camilla, Larachi Faïçal
Department of Chemical Engineering, Université Laval, 1065 Avenue de la Médecine, Québec, Québec G1V 0A6, Canada.
Department of Chemical Engineering, École Polytechnique de Montréal, 2900 Boulevard Édouard-Montpetit, Montréal H3T 1J4, Canada.
ACS Eng Au. 2023 Apr 17;3(3):128-164. doi: 10.1021/acsengineeringau.2c00053. eCollection 2023 Jun 21.
Froth flotation is the most versatile process in mineral beneficiation, extensively used to concentrate a wide range of minerals. This process comprises mixtures of more or less liberated minerals, water, air, and various chemical reagents, involving a series of intermingled multiphase physical and chemical phenomena in the aqueous environment. Today's main challenge facing the froth flotation process is to gain atomic-level insights into the properties of its inherent phenomena governing the process performance. While it is often challenging to determine these phenomena via trial-and-error experimentations, molecular modeling approaches not only elicit a deeper understanding of froth flotation but can also assist experimental studies in saving time and budget. Thanks to the rapid development of computer science and advances in high-performance computing (HPC) infrastructures, theoretical/computational chemistry has now matured enough to successfully and gainfully apply to tackle the challenges of complex systems. In mineral processing, however, advanced applications of computational chemistry are increasingly gaining ground and demonstrating merit in addressing these challenges. Accordingly, this contribution aims to encourage mineral scientists, especially those interested in rational reagent design, to become familiarized with the necessary concepts of molecular modeling and to apply similar strategies when studying and tailoring properties at the molecular level. This review also strives to deliver the state-of-the-art integration and application of molecular modeling in froth flotation studies to assist either active researchers in this field to disclose new directions for future research or newcomers to the field to initiate innovative works.
泡沫浮选是矿物选矿中用途最广泛的工艺，广泛用于多种矿物的富集。该工艺包含或多或少已解离的矿物、水、空气和各种化学试剂的混合物，在水环境中涉及一系列相互交织的多相物理和化学现象。如今泡沫浮选工艺面临的主要挑战是要在原子层面深入了解决定工艺性能的固有现象的特性。虽然通过反复试验来确定这些现象往往具有挑战性，但分子建模方法不仅能让人更深入地理解泡沫浮选，还能在节省时间和预算方面辅助实验研究。得益于计算机科学的快速发展和高性能计算（HPC）基础设施的进步，理论/计算化学现已成熟到足以成功且有效地应用于应对复杂系统的挑战。然而，在矿物加工领域，计算化学的先进应用正越来越普及，并在应对这些挑战方面展现出优势。因此，本论文旨在鼓励矿物科学家，尤其是那些对合理设计试剂感兴趣的科学家，熟悉分子建模的必要概念，并在分子层面研究和调整性质时应用类似策略。本综述还力求呈现分子建模在泡沫浮选研究中的最新整合与应用情况，以帮助该领域的活跃研究人员揭示未来研究的新方向，或帮助该领域的新手开展创新性工作。
