TY - JOUR
T1 - Polymer affinity with quartz (1 0 1) surface in saline solutions
T2 - A molecular dynamics study
AU - Quezada, Gonzalo R.
AU - Piceros, Eder
AU - Saavedra, Jorge H.
AU - Robles, Pedro
AU - Jeldres, Ricardo I.
N1 - Funding Information:
Gonzalo R. Quezada, Jorge Saavedra, and Ricardo I. Jeldres thank Centro CRHIAM Project ANID/Fondap/15130015 for financial support. Powered@SouthernGPU. This research was partially supported by the supercomputing infrastructure of the Southern GPU Cluster - Fondequip EQM150134. Gonzalo R. Quezada thanks project ANID/FONDECYT/3200978. Jorge Saavedra thanks the project ANID/FONDECYT/11171092. Pedro Robles thanks the Pontificia Universidad Católica de Valparaíso for the support provided. Eder Piceros acknowledges the infrastructure and support of the Programa de Doctorado en Ingeniería de Procesos de Minerales of the Universidad de Antofagasta.
Funding Information:
Gonzalo R. Quezada, Jorge Saavedra, and Ricardo I. Jeldres thank Centro CRHIAM Project ANID/Fondap/15130015 for financial support. Powered@SouthernGPU. This research was partially supported by the supercomputing infrastructure of the Southern GPU Cluster - Fondequip EQM150134. Gonzalo R. Quezada thanks project ANID/FONDECYT/3200978. Jorge Saavedra thanks the project ANID/FONDECYT/11171092. Pedro Robles thanks the Pontificia Universidad Católica de Valparaíso for the support provided. Eder Piceros acknowledges the infrastructure and support of the Programa de Doctorado en Ingeniería de Procesos de Minerales of the Universidad de Antofagasta.
Publisher Copyright:
© 2022 Elsevier Ltd
PY - 2022/8
Y1 - 2022/8
N2 - 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.
AB - 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.
KW - Chemical structure
KW - Flocculants
KW - Molecular dynamics
KW - Quartz
KW - Salinity
UR - http://www.scopus.com/inward/record.url?scp=85134889397&partnerID=8YFLogxK
U2 - 10.1016/j.mineng.2022.107750
DO - 10.1016/j.mineng.2022.107750
M3 - Article
AN - SCOPUS:85134889397
VL - 186
JO - Minerals Engineering
JF - Minerals Engineering
SN - 0892-6875
M1 - 107750
ER -