The flotation of aluminosilicate polymorphic minerals with anionic and cationic collectors

The Effects of Calcium Ions on the Flotation of Sillimanite Using Dodecylammonium Chloride

“…The lattice optimization results were a = 7.57 Å, b = 7.80 Å, c = 5.81 Å, α = 90 • , β = 90 • , γ = 90 • , where the predicted lattice parameters were in reasonable agreement with those reported [19]. Next, a 2D periodic surface cell was created from the unit cell of the sillimanite at the complete cleavage plane (010) [6], and then optimized in the same way. The optimization of the Ca, RNH 3 (R = 12) and water molecules were calculated in a 30.00 Å × 30.00 Å × 30.00 Å cubic cell, and the optimizations were performed at the gamma point in the Brillouin zone.…”

“…The condensed-phase optimized molecular potentials for atomistic simulation studies (COMPASS) force field was employed in this work, and has been widely used in similar research [6,20]. The COMPASS force field can accurately predict structural, conformational, vibrational, cohesive and thermophysical properties for a broad coverage of molecules in isolation and in condensed phases under a wide scope of pressures and temperatures [21].…”

“…The COMPASS force field can accurately predict structural, conformational, vibrational, cohesive and thermophysical properties for a broad coverage of molecules in isolation and in condensed phases under a wide scope of pressures and temperatures [21]. The expression of the COMPASS force field is detailed in [6].…”

“…Ca, RNH 3 and water molecules worked as the adsorbate, and sillimanite worked as an adsorbent. The input structure of the adsorbate-sillimanite (010) surface complex was created with molecular graphics tools, and the geometry optimization of the system of adsorbate-sillimanite was conducted using the Smart Minimizer in the COMPASS force field [6,20]. The convergence criteria for the energy, force and displacement were set at 1.00 × 10 −4 kcal/mol, 5.00 × 10 −3 kcal/(mol·Å 2 ) and 5.00 × 10 −5 Å, respectively.…”

“…The bulk lattice structure of sillimanite is shown in Figure 1. As a kind of refractory raw material, sillimanite is widely used in the linings of blast furnaces, the rotary kilns in cement manufacturing and general kilns of lime production [1][2][3][4][5][6]. Today, it is of great necessity to produce high quality sillimanite as industrial needs of high grade sillimanite are gradually increasing.…”