| DFT (B3LYP/6-3 functional) |
polyamine-based
cationic collector for goethite and kaolinites
system |
1. design and synthesis of novel amine-based
collector by DFT
following lab-scale verification; 2. selectivity and collecting capability
of collectors determined by interaction energy calculation |
(272) |
| MD (Universal force field) |
sodium
hexametaphosphate (SHMP) dispersant for serpentine |
1.
anionic components of SHMP adsorbed on Mg and Si surface
sites; 2. dispersant interact with serpentine through chemi/physisorption;
3. SHMP dominantly adsorbed on basal plane of serpentine rather than
edge surface due to presence of rich Mg atoms with broken bonds |
(273) |
| MD (COMPASS force field) |
butane-3-heptyloxy-1,2-diamine
(BHLD) collector for quartz
flotation |
1. electrostatic and hydrogen bond formation
recognized as
dominant binding mechanism of BHLD to quartz; 2. BHLD cations outperformed
BHDL molecule as indicated by higher interaction energy values |
(274) |
| DFT (B3LYP functional) |
sodium O-benzythioethyl xanthate (SBEX) collector
for chalcopyrite flotation |
1. SBEX features higher affinity
toward chalcopyrite compared
to conventional xanthate sodium isobutyl xanthate (SIBX) and sodium
phenylethyl xanthate (SPEX); 2. superior performance of SBEX collector
ascribed to presence of thioether structure in structure |
(275) |
| DFT (GGA/PW91 functional) |
polymaleamide-propyl
dithiocarbamate (PMA-PDTC) depressant
for galena |
1. study compared interactions and selectivity
of DTC (depressant)
and O-isopropyl-N-ethyl thionocarbamate
(IPETC) (collector) with galena surface; 2. DTC shown to have higher
affinity to galena surface; 3. based on DFT calculations, DTC (as
galena-avid group) attach to hydrophilic PMA to form a new depressant
for galena |
(276) |
| DFT (B3LYP-D3 functional) |
2-cyano-N-ethylcarbamoyl acetamide (CEA) collector
for fluorite, calcite, and scheelite flotation |
1. CEA
collector outperform BHA and fatty acid collectors in
mineral flotation due to presence of two functional groups interacting
with both cations and anions on mineral surface; 2. based on DFT results,
CEA affinity to minerals followed the order fluorite > calcite
> scheelite |
(277) |
| DFT (GGA/PBEsol functional) |
2-(carbamoylamino) lauric acid (2-CLA) collector for quartz
flotation |
1. adsorption energy of main species in the
flotation solution
follows the order Ca2+ > Ca (OH)+ > OH– > H2O > 2-CLA–,
meaning that quartz
surfaces should be activated by metal cations or hydroxyl group prior
to collector adsorption (especially in the case of 2-CLA–); 2. DFT calculations revealed superior performance of 2-CLA– due to chemical bonding and hydrogen binding abilities
of amide group −CONH2
|
(278) |
| DFT (GGA/PBE functional) |
Evodiae fructus oil (EV-1) collector for fluorite
flotation |
1. results suggest oleic acid anion/oleamide
anion mixture
result in stronger interaction with fluorite surface |
(279) |
| DFT (GGA/PBE functional) |
Rhodanine-3-acetic acid
(3-Rd) as chalcopyrite depressant in
molybdenite flotation |
1. DFT results reveal that 3-Rd
collector prefers to adsorb
on Fe rather than on Cu for chalcopyrite surface; 2. dominant binding
mechanism in 3-Rd-chalcopyrite is chemisorption of – COO–
and −CSS– groups of 3-Rd bind with Fe sites on chalcopyrite
surface; 3. 3-Rd-molybdenite interactions mainly through physisorption
via hydrogen bonding and electrostatic interactions |
(280) |
| DFT (GGA/PBE functional) |
l-cysteine
as chalcopyrite depressant in molybdenite
flotation |
1. l-cysteine dominantly adsorbed
on chalcopyrite
surface via chemisorption of −SH and/or −NH2 groups of cysteine with Cu atoms rather than Fe sites on the surface;
2. based on DFT results, formation of l-cysteine dimer is
predominant species on chalcopyrite surface |
(281) |
| MD (COMPASS force field) |
dodecyltrimethylammonium bromide
(DTAB) collectors for flotation
of low-rank coal |
1. DTAB adsorption on coal surface
improves hydrophobicity
of coal by excluding water molecules from surface and reducing adsorption
thickness; 2. adsorption configuration of DTAB, in which its headgroup
faces coal surfaces and alkyl chain is exposed to water phase, is
favorable for repelling water molecules |
(282) |
| DFT (GGA/PBEsol functional) |
ethylenediamine tetra(methylene
phosphonic acid) sodium (EDTMPS)
as magnesite depressant for quartz reverse flotation |
1. DFT result suggests that preadsorption of EDTMPS weakens
DDA-magnesite interactions due to favorable adsorption of EDTMPS on
magnesite surface; 2. preadsorption of EDTMPS showed negligible effect
of DDA adsorption on quartz surface |
(283) |
| DFT (GGA/PBEsol functional) |
O-butyl S-(1 chloroethyl)carbonodithioate
(GC-1) collector for flotation of copper sulfide ore |
1. DFT results confirm GC-1 interactions with chalcopyrite
and pyrite are through chemi/physisorption, respectively; 2. adsorption
energy calculations show that GC-1 collector forms more stable and
stronger interactions with chalcopyrite compared to butyl xanthate
collector |
(284) |
| DFT (GGA/PBEsol functional) MD
(COMPASS force field) |
N-dimethyl-N′-dodecyl-1,3-propanediamine
(DPDA) collector for quartz flotation in hematite–quartz systems |
1. DFT and MD simulation results confirm DPDA has better collectivity
and selectivity toward quartz than conventional amine-based collectors
(e.g., DDA); 2. DPDA-quartz interactions predominantly tuned by electrostatic
attraction and hydrogen bonding |
(285) |
| DFT (GGA/PBE functional) |
Cupferron collector for cassiterite
flotation in cassiterite–quartz
systems |
1. DFT results confirm selective adsorption
of Cupferron on
cassiterite surface than quartz before activating surface by Pb2+; 2. Pb2+ activation shown to be more energetically
favorable on cassiterite than quartz surface; 3. Interaction study
further suggests that Pb2+ activation promotes Cupferron
adsorption on hydrated quartz surface, and Cupferron interacts slightly
more stronger with activated quartz than with cassiterite surface;
4. based on simulation results, for efficient separation of cassiterite
from quartz, dosage of Pb2+ should be strictly controlled
to prevent quartz activation |
(286) |
| DFT (GGA/BFGS functional) |
N-(carboxymethyl)-N-tetradecylglycine
(NCNT) collector for fluorapatite flotation |
1. Based
on DFT study, NCNT has stronger interaction with fluorapatite
than oleic acid collector; 2. adsorption configurations suggest that
NCNT adsorption mechanism on fluorapatite is through bidentate covalent
bond with surface-exposed Ca atoms |
(174) |
