Molecular Dynamics Simulation of Cetyl Phosphate Adsorption in Flotation of Magnesite and Pertinent Chemical Aspects

Abstract

Magnesite ores are important resources in the production of value-added magnesium materials. Generally, low selectivity of conventional collectors and the requirement of a large amount of depressant has been a motivation for researchers to identify alternate collectors. In this work, the role of potassium cetyl phosphate (PCP) as a new collector in magnesite flotation is investigated using molecular dynamics (MD) simulations and chemical equilibria, electrokinetics and wettability. The results indicate that PCP exhibits a strong collecting ability for magnesite particles even with low concentrations. The presence of PCP leads to significant alterations in the electric double layer and contact angle behavior of magnesite, which results in rapid adsorption of PCP on magnesite surface. The results from chemical computations show that the monoanionic forms of PCP are the dominant species in the weakly acidic pH range, where monohydroxy magnesium species and the ion concentration of magnesite in suspension can be controlled by adjusting pH. The adsorption models indicate that the stable adsorption of PCP on magnesite surfaces occurs spontaneously, supporting the potentiality for selective magnesite flotation in its separation from other carbonate minerals.

Application of Quantum Chemistry in the Study of Flotation Reagents

“…DFT-based molecular dynamics is called ab initio molecular dynamics (AIMD). AIMD and force field-based classical molecular dynamics (CMD) are two of the most discussed simulation methods to describe the thermal and atomic motions in the field of mineral flotation (e.g., [40][41][42][43]). The differences between AIMD and CMD can be categorized into two aspects.…”

Substituent Effects in Kaolinite Flotation Using Dodecylamine: Experiment and DFT Study

“…Quezada et al [16] used Gromacs software to study the adsorption behavior of polyacrylic acid polyelectrolyte (PAA) on the surface of quartz, kaolinite, and montmorillonite. Molecular simulation can not only be used to reveal the interaction between collectors and kaolinite [17][18][19], quartz [20][21][22], fluorite [23], and other crystal minerals [24,25] but also can simulate the interaction between coal and collectors [26]. Pradip et al [27] proposed the design of flotation reagents based on molecular simulation and pointed out the application prospect of changing the traditional trial and error method to the molecular modeling method to guide the selection of flotation reagents.…”