XXXI International Mineral Processing Congress 2024 Proceedings/Washington, DC/Sep 29–Oct 3 2493
ACKNOWLEDGMENTS
This work was performed at the Materials Modelling Centre
(MMC) at the University of Limpopo in collaboration with
the Centre for Minerals Research (CMR) at the University
of Cape Town and BGRIMM Technology Group. Financial
support was received from the South African Department
of Science and Innovation (DSI) and National Research
Foundation (NRF). The computational work benefited
from supercomputing resources at the Centre for High
Performance Computing (CHPC). Also, many thanks to
International Mineral Processing Congress (IMPC) for the
opportunity to share our work.
REFERENCES
Blochl, P.E. 1994. Projector augmented-wave method.
Physical Review B. 50:17953–17979.
Cabri, L.J., Laflamme, J.H.G., and Stewart, J.M. 1977.
Platinum group minerals from the onverwacht.II.
Platasite, a new sulfarsenide of platinum. Canadian
Mineralogist., 15:385–388.
Chen, J., Lan, L., and Chen, Y. 2013. Computational
simulation of adsorptrion and thermodynamic study
of xanthate, dithiophospahte and dithiocarbamate
on galena and pyrite surfaces. Minerals Engineering.
46–47:136–143.
Clark, S.J., Segall, M.D., Pickard, C.J., Hasnip, P.J.,
Probert, M.J., Refson, K., and Payne, M.C. 2005.
First principles methods using CASTEP. Zeitschrift fur
Kristallographie. 220:567–570.
Galvao, T.L.P., Kuznetsova, A., Gomes, J.R.B.,
Zheludkevich, M.L., Tedim, J., and Ferreira, M.G.S.
2016. A computational UV-Vis spectroscopic study of
the chemical speciation of 2-mercaptobenzothiozole
corrosion inhibitor in aqueous solution. Theoretical
Chemistry Accounts.v135(78):1–11.
Grimme, S., Ehrlich, S., and Goerigk, L. 2011. Effect of
the damping function in dispersion corrected density
functional theory. Journal Computational Chemistry.
32:1456–1465.
Gronvold, F., and Rost, E. 1956. On the sulphides, sel-
enides and tellurides of palladium. Acta Chemica
Scandinavica. 10:1620–1634.
Hohenberg, P., and Kohn, W. 1964. Density functional
theory. Physical Review B. 136:864–876.
Kresse, G., and FurthermUller, J. 1996. Efficient itera-
tive schemes for ab-initio total energy calculations
using a plane-wave basis set. Physical Review B.
54:11169–11186.
Maier, W.D., Barnes, S.J., and Groves, D.I. 2013. The
Bushveld Complex, South Africa: formation of plati-
num–palladium, chrome- and vanadium-rich layers via
hydrodynamic sorting of a mobilized cumulate slurry
in a large, relatively slowly cooling, subsiding magma
chamber. Minerals Deposit. 48:1–56.
McFadzean, B., Mkhonto, P.P., and Ngoepe, P.E. 2018.
Integrating computational modelling with experimen-
tal enthalpy of adsorption: a xanthate-pyrite system.
In: Proceedings of XXIX International Minerals Processing
Congress. Moscow: Russia. 1–12.
McFadzean, B., Mkhonto, P.P., and Ngoepe, P.E. 2023.
Interactions of xanthates of increasing chain length
with pyrite surfaces: A DFT-D and microcalorimetry
study. Applied Surface Science. 607(154910):1−13.
McFadzean, B., and O’Connor, C.T. 2014. A thermo-
chemical study of thiol collector surface reactions on
galena. Minerals Engineering. 65:54–60.
Mkhonto, P.P., Zhang, X., MacFadzean, B., Taguta, J. and
Ngoepe, P.E. (2018). Enthalpy of adsorption of MBT,
MBO and MBI and modified MBT onto pyrite sur-
faces: a computational and experimental approach. In:
Proceedings of XXIX International Minerals Processing
Congress. Moscow: Russia. 1–15.
Mkhonto, P.P., Zhang, X., Lu, L., Xiong, W., Zhu, Y.,
Han, L., and Ngoepe, P.E. 2022. Adsorption mecha-
nisms and effects of thiocarbamate collectors in the sep-
aration of chalcopyrite from pyrite minerals: DFT and
experimental studies. Minerals Engineering. 176:1–14.
Mkhonto, P.P., Zhang, X., Lu, L., Xiong, W., Zhu, Y.,
Han, L., and Ngoepe, P.E. 2023. Design, synthesis and
investigating the interaction of novel s-triazine collec-
tor with pyrite surface: A DFT-D3+U and experimen-
tal studies. Surfaces and Interfaces. 38(102820):1–16.
Monkhorst, H.J., and Pack, J.D. 1976. Special points
for brillouin-zone integrations. Physical Review B.
13:5188–5192.
Nemutudi, B., Mkhonto, P.P., and Ngoepe P.E. 2022.
Oxidation behaviour of sperrylite and platar-
site (100) surfaces: A DFT study. Materials Today
Communications. 32(103868):1−11.
Ntoahae, P.S., Pettifor, D.G., and Ngoepe, P.E. 2005.
Application of computer simulation methods to the study
of platinum group minerals. University of Limpopo:
Polokwane.
O’Connor, C.T., and Shackleton, N.J. 2013. Investigations
into the recovery of platinum group minerals from the
platreef ore of the Bushveld Complex of South Africa.
Platinum Metal Review. 57:302–309.
ACKNOWLEDGMENTS
This work was performed at the Materials Modelling Centre
(MMC) at the University of Limpopo in collaboration with
the Centre for Minerals Research (CMR) at the University
of Cape Town and BGRIMM Technology Group. Financial
support was received from the South African Department
of Science and Innovation (DSI) and National Research
Foundation (NRF). The computational work benefited
from supercomputing resources at the Centre for High
Performance Computing (CHPC). Also, many thanks to
International Mineral Processing Congress (IMPC) for the
opportunity to share our work.
REFERENCES
Blochl, P.E. 1994. Projector augmented-wave method.
Physical Review B. 50:17953–17979.
Cabri, L.J., Laflamme, J.H.G., and Stewart, J.M. 1977.
Platinum group minerals from the onverwacht.II.
Platasite, a new sulfarsenide of platinum. Canadian
Mineralogist., 15:385–388.
Chen, J., Lan, L., and Chen, Y. 2013. Computational
simulation of adsorptrion and thermodynamic study
of xanthate, dithiophospahte and dithiocarbamate
on galena and pyrite surfaces. Minerals Engineering.
46–47:136–143.
Clark, S.J., Segall, M.D., Pickard, C.J., Hasnip, P.J.,
Probert, M.J., Refson, K., and Payne, M.C. 2005.
First principles methods using CASTEP. Zeitschrift fur
Kristallographie. 220:567–570.
Galvao, T.L.P., Kuznetsova, A., Gomes, J.R.B.,
Zheludkevich, M.L., Tedim, J., and Ferreira, M.G.S.
2016. A computational UV-Vis spectroscopic study of
the chemical speciation of 2-mercaptobenzothiozole
corrosion inhibitor in aqueous solution. Theoretical
Chemistry Accounts.v135(78):1–11.
Grimme, S., Ehrlich, S., and Goerigk, L. 2011. Effect of
the damping function in dispersion corrected density
functional theory. Journal Computational Chemistry.
32:1456–1465.
Gronvold, F., and Rost, E. 1956. On the sulphides, sel-
enides and tellurides of palladium. Acta Chemica
Scandinavica. 10:1620–1634.
Hohenberg, P., and Kohn, W. 1964. Density functional
theory. Physical Review B. 136:864–876.
Kresse, G., and FurthermUller, J. 1996. Efficient itera-
tive schemes for ab-initio total energy calculations
using a plane-wave basis set. Physical Review B.
54:11169–11186.
Maier, W.D., Barnes, S.J., and Groves, D.I. 2013. The
Bushveld Complex, South Africa: formation of plati-
num–palladium, chrome- and vanadium-rich layers via
hydrodynamic sorting of a mobilized cumulate slurry
in a large, relatively slowly cooling, subsiding magma
chamber. Minerals Deposit. 48:1–56.
McFadzean, B., Mkhonto, P.P., and Ngoepe, P.E. 2018.
Integrating computational modelling with experimen-
tal enthalpy of adsorption: a xanthate-pyrite system.
In: Proceedings of XXIX International Minerals Processing
Congress. Moscow: Russia. 1–12.
McFadzean, B., Mkhonto, P.P., and Ngoepe, P.E. 2023.
Interactions of xanthates of increasing chain length
with pyrite surfaces: A DFT-D and microcalorimetry
study. Applied Surface Science. 607(154910):1−13.
McFadzean, B., and O’Connor, C.T. 2014. A thermo-
chemical study of thiol collector surface reactions on
galena. Minerals Engineering. 65:54–60.
Mkhonto, P.P., Zhang, X., MacFadzean, B., Taguta, J. and
Ngoepe, P.E. (2018). Enthalpy of adsorption of MBT,
MBO and MBI and modified MBT onto pyrite sur-
faces: a computational and experimental approach. In:
Proceedings of XXIX International Minerals Processing
Congress. Moscow: Russia. 1–15.
Mkhonto, P.P., Zhang, X., Lu, L., Xiong, W., Zhu, Y.,
Han, L., and Ngoepe, P.E. 2022. Adsorption mecha-
nisms and effects of thiocarbamate collectors in the sep-
aration of chalcopyrite from pyrite minerals: DFT and
experimental studies. Minerals Engineering. 176:1–14.
Mkhonto, P.P., Zhang, X., Lu, L., Xiong, W., Zhu, Y.,
Han, L., and Ngoepe, P.E. 2023. Design, synthesis and
investigating the interaction of novel s-triazine collec-
tor with pyrite surface: A DFT-D3+U and experimen-
tal studies. Surfaces and Interfaces. 38(102820):1–16.
Monkhorst, H.J., and Pack, J.D. 1976. Special points
for brillouin-zone integrations. Physical Review B.
13:5188–5192.
Nemutudi, B., Mkhonto, P.P., and Ngoepe P.E. 2022.
Oxidation behaviour of sperrylite and platar-
site (100) surfaces: A DFT study. Materials Today
Communications. 32(103868):1−11.
Ntoahae, P.S., Pettifor, D.G., and Ngoepe, P.E. 2005.
Application of computer simulation methods to the study
of platinum group minerals. University of Limpopo:
Polokwane.
O’Connor, C.T., and Shackleton, N.J. 2013. Investigations
into the recovery of platinum group minerals from the
platreef ore of the Bushveld Complex of South Africa.
Platinum Metal Review. 57:302–309.