This work aims to understand how relevant properties of polymers lead to different adsorption modes on a quartz surface (1 0 1). For this purpose, six polymers were considered: polyacrylamide (PAM), hydrolyzed polyacrylamide (HPAM), poly(2-acrylamido-2-methyl-1-propanesulfonic acid) (PAMPS), polyacrylic acid (PAA), polyethylene oxide (PEO) and guar gum (GUAR). The reagents have diverse physicochemical properties, with differences in charge density, structure, and functional groups. Classical molecular dynamics (CMD) simulations were performed with the generalized Amber force field (GAFF). The results clearly distinguish the different behaviors of charged polymers with respect to neutral polymers and their relevance to the adsorption modes and the conformation of the polymer on the surface. The highest affinity was achieved in neutral polymers, this considering that quartz is weakly charged at pH 7. Charged polymers adsorb but in stretched conformations leaving the tails of the polymers away from the surface, which is beneficial to producing polymer bridges. Salinity can impair or benefit the adsorption of reagents, depending mainly on their electrical charge. This study helps to understand the critical factors of a flocculant in the search for new additives for mineral aggregation and dispersion applications, a topic of special relevance in solid-liquid separation operations in the mining industry.

这项工作旨在了解聚合物的相关特性如何导致石英表面上的不同吸附模式（1  0 1）。为此，考虑了六种聚合物：聚丙烯酰胺 (PAM)、水解聚丙烯酰胺 (HPAM)、聚 (2-丙烯酰胺基-2-甲基-1-丙磺酸) (PAMPS)、聚丙烯酸 (PAA)、聚环氧乙烷 (PEO)和瓜尔豆胶（GUAR）。这些试剂具有不同的物理化学性质，在电荷密度、结构和官能团方面存在差异。使用广义琥珀力场 (GAFF) 进行经典分子动力学 (CMD) 模拟。结果清楚地区分了带电聚合物相对于中性聚合物的不同行为及其与吸附模式和聚合物在表面上的构象的相关性。在中性聚合物中实现了最高的亲和力，考虑到石英在 pH 7 时带弱电。带电聚合物吸附但处于拉伸构象，使聚合物的尾部远离表面，这有利于产生聚合物桥。盐度会损害或有利于试剂的吸附，主要取决于它们的电荷。本研究有助于了解絮凝剂在寻找用于矿物聚集和分散应用的新添加剂时的关键因素，这是与采矿业固液分离操作特别相关的一个主题。