| bastnäsite, calcite |
collector:
salicylhydroxamic acid (SHA), benzohydroxamic
acid (BHA), salicylic acid (SA) |
DFT (GGA/PBE
functional) |
collector affinity toward bastnäsite:
BHA > SHA > SA |
1. mineral surface
charges and protonation states
of surface ligands at studied pH not defined specified; 2. explicit
water-solvated forms of models not studied |
(167) |
| collector affinity toward calcite: SHA > SA > BHA |
| sylvite (KCl), halite (NaCl) (potash ores) |
collector: octadecylamine |
MD (COMPASS force field) |
mineral affinity toward collector: KCl > NaCl |
1. mineral surface complexations at the studied pH not considered
in the simulations; 2. simulation box size too small for an MD simulation;
3. number of water molecules in the model very low, preventing collector
solvation to occur |
(234) |
| magnesite, calcite,
dolomite |
collector: potassium cetyl phosphate |
MD (COMPASS and Universal, force fields) |
mineral
affinity toward phosphate-based collector: magnesite
> calcite and dolomite |
1. mineral surface complexation
at the studied pH not considered
in the simulations; 2. no verification of reaching equilibrium state;
3. no verification of the force field parameters, particularly when
using a generic force field like Universal |
(235), (236) |
| quartz, magnesite, dolomite |
Collector: isopropanol
amine |
MD (force field unknown) |
mineral
affinity toward amine-based collectors: quartz > dolomite
> magnesite |
1. mineral surface complexation at studied
pH not considered
in the simulations; 2. number of water molecules in the model very
low, preventing collector solvation to occur; 3. no information on
force field parameters reported, so the accuracy of parameters cannot
be verified |
(237) |
| bastnäsite, calcite |
collector: bisphosphinate ligands |
DFT (PBEsol-D3)
+ AIMD (γ point) |
1. mineral affinity toward reagents:
bastnäsite > calcite |
|
(171) |
| brucite, kaolinite, quartz |
flocculant: hydrolyzed polyacrylamides |
MD (AMBER + CLAYFF-MOH force field) |
mineral affinity
toward reagents: brucite > kaolinite > quartz |
|
(238) |
| kaolinite, montmorillonite |
depressant: nine types of organic carboxylates |
DFT (GGA/PBE functional) |
1. depressant
affinity toward kaolinite: hydrogen phthalate
> acetate > hydrogen succinate > hydrogen citrate > gallate
> salicylate
> hydrogen oxalate > bitartrate > lactate |
1. calculations carried out in gas phase, no water
effect included; 2. effect of initial configurations of adsorbates
not comprehensively investigated |
(239) |
| 2. depressant affinity toward montmorillonite: hydrogen phthalate
> acetate > hydrogen succinate > hydrogen citrate > gallate
> salicylate
> hydrogen oxalate > bitartrate > lactate |
| chalcopyrite: (100) and (110) cleavage planes |
collector: thiophosphorus collector, including
diethyl dithiophosphate (DEDTPA), diethyl dithiophosphinate (DEDTPI),
diethyl monothiophosphate (DEMTPA), and diethyl monothiophosphinate
(DEMTPI) |
DFT (GGA/RBPE functional) |
1. collector affinity toward (100) surface: DEDTPI > DEDTPA
> DEMTPI > DEMTPA |
1. effect of water
molecules not considered |
(240) |
| 2. collector affinity toward (100) surface: DEDTPI > DEDTPA
> DEMTPI > DEMTPA |
| 3. (110) surface
more strongly adsorbs collectors than (100)
surface |
| calcite, dolomite, ankerite |
collector: alkyl hydroxamic acid bearing collector;
depressant: sodium silicate |
DFT (GGA/PBEsol
functional) |
1. collector affinity toward minerals: ankerite
> calcite >
dolomite |
1. water effect not included in
the calculations;
2. effect of initial configurations on adsorption modes not comprehensively
investigated |
(241) |
| 2. depressant affinity
toward minerals: ankerite > dolomite
> calcite |
| 3. interaction energy of collector
with minerals higher than
depressant |
| fluorapatite, dolomite |
collector: N-hexadecanoylglycine |
DFT (GGA/PBE functional) |
collector affinity toward
minerals: fluorapatite > dolomite |
1. water effect
not included in the calculations; 2. effect
of initial configurations on adsorption modes not comprehensively
investigated |
(242) |
| sphalerite, pyrite |
collector: tert-dodecyl mercaptan (TDM) |
DFT (GGA/PBE functional) |
collector affinity toward
mineral: sphalerite > pyrite |
1. water effect not
included in the calculations; 2. vacuum
thickness not tuned for DFT calculations: 10 Å vacuum insufficient
to prevent relatively long reagent from seeing other slab side |
(243) |
