经典分子动力学模拟在矿物浮选研究中的应用

摘要

随着矿物浮选研究的深入发展以及计算机性能的不断提升,分子动力学模拟已逐渐成为研究矿物浮选的重要手段.经典分子动力学模拟可以从分子或原子层面展示矿物界面的相互作用,从微观角度研究浮选现象,深入分析矿物表面及界面相互作用,并为浮选药剂筛选和药剂分子设计提供理论依据.其在矿物浮选研究中的应用,主要包括在矿物表面结构、矿物与药剂相互作用,以及药剂筛选和药剂分子设计研究中的应用.%With the increasing sophistication in flotation researches and the constant development in computer technology, molecular dynamics simulation has become an important tool for mechanism exploration of flotation.The classical molecular dynamics simulation can be used to reveal the inter-action at mineral interface at molecular and atomic level.The phenomenon at mineral surface and interface could be illustrated thoroughly.As a result, deep studies in mineral flotation could be re-alized.Moreover, classical molecular dynamics simulation can provide theoretical bases for the se-lection and the molecular design of the flotation reagents.The main fields where molecular dynam-ics simulation plays its role include: the simulations in surface structure of the mineral, the interac-tion between mineral and flotation reagent, as well as the screening and the molecular design of the flotation reagents.