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Wyświetlanie 1-9 z 9
Tytuł:
Study on a novel hydroxamic acid as the collector of rhodochrosite
Autorzy:
Zhao, G.
Dai, T.
Wang, S.
Zhong, H.
Powiązania:
https://bibliotekanauki.pl/articles/110816.pdf
Data publikacji:
2018
Wydawca:
Politechnika Wrocławska. Oficyna Wydawnicza Politechniki Wrocławskiej
Tematy:
flotation
rhodochrosite
hydroxamic acid
DFT
Opis:
A novel collector, tert-butyl benzohydroxamic acid (TBHA), was first introduced in rhodochrosite flotation. The performance of TBHA was investigated by the density functional theory (DFT) calculation along with the micro flotation test, zeta potential determination and XPS analysis, compared with benzohydroxamic acid (BHA). TBHA has stronger affinity to the mineral than BHA in terms of frontier molecular orbital, atomic net charge and bond population. The substitution of tert-butyl group on the benzene ring improves the affinity of the hydroxamic acid to the mineral. TBHA exhibits excellent collecting ability to rhodochrosite with a recovery of about 99% at a concentration of 3.89×10-4 mol/dm3 and pH 6.5. The hydroxamic acid molecules are adhered on mineral surfaces by chemical adsorption, resulting in negative shifts for the zeta potential of rhodochrosite with the presence of the collector. Chemical adsorption can be also confirmed from XPS analyses that the atomic concentration ratios of C and O to Mn on the treated mineral surfaces were increased and the binding energy of Mn3s was decreased. The experimental data achieve excellent agreement with the computational analyses.
Źródło:
Physicochemical Problems of Mineral Processing; 2018, 54, 2; 428-439
1643-1049
2084-4735
Pojawia się w:
Physicochemical Problems of Mineral Processing
Dostawca treści:
Biblioteka Nauki
Artykuł
Tytuł:
Interaction between sphalerite and pyrite and its effect on surface oxidation of sphalerite
Autorzy:
Yang, B.
Xie, X.
Tong, X.
Lan, Z.
Cui, Y.
Powiązania:
https://bibliotekanauki.pl/articles/109553.pdf
Data publikacji:
2018
Wydawca:
Politechnika Wrocławska. Oficyna Wydawnicza Politechniki Wrocławskiej
Tematy:
sphalerite
surface oxidation
minerals interaction
DFT
Opis:
The interaction between sphalerite and pyrite was investigated by dissolution test, X-ray photoelectron spectroscopy (XPS), zeta potential measurement and density functional theory (DFT) calculation. Dissolution tests indicated that sphalerite dissolution was promoted due to the galvanic interaction between sphalerite and pyrite. The Zn2+ ion concentration increased with increasing pyrite content and dissolved time. XPS analysis results demonstrated that a new oxidation product was formed on the sphalerite surface in the presence of pyrite in a pulp. Zeta potential measurements showed that the isoelectric point of sphalerite increased from 3.3 to 5.4 due to galvanic interaction. DFT calculation results suggested that electron transfer from sphalerite to pyrite occurred when they contacted. The Zn 4s and S 3p states of sphalerite lost electrons. The Fe 4p and 4s of pyrite states obtained electrons, and Fe 3d and S 3s states lost a small number of electrons. The surface oxidation of sphalerite was promoted due to the interaction with pyrite, and the collectorless floatability of sphalerite decreased.
Źródło:
Physicochemical Problems of Mineral Processing; 2018, 54, 2; 311-320
1643-1049
2084-4735
Pojawia się w:
Physicochemical Problems of Mineral Processing
Dostawca treści:
Biblioteka Nauki
Artykuł
Tytuł:
DFT study of coadsorption of fatty acid and kerosene on fluorapatite (001) surface
Autorzy:
Du, Weifan
Li, Xianbo
Zhang, Qin
Powiązania:
https://bibliotekanauki.pl/articles/2200343.pdf
Data publikacji:
2023
Wydawca:
Politechnika Wrocławska. Oficyna Wydawnicza Politechniki Wrocławskiej
Tematy:
fluorapatite surface
fatty acid
kerosene
coadsorption
DFT
Opis:
The adsorption of fatty acid, kerosene and fatty acid-kerosene on fluorapatite (001) surface were investigated by density functional theory (DFT) calculations. The results showed that the single fatty acid could form stable chemisorption on fluorapatite (001) surface by the O of fatty acids bonding with Ca1 site. The single kerosene could not be stably adsorbed on fluorapatite (001) surface because the H of kerosene did not form hydrogen bond with the O of PO43- on (001) surface (Osurf). For the coadsorption conformation, the chemisorption of fatty acid-kerosene on fluorapatite (001) surface was contributed by the interaction between O of fatty acids and Ca1, the H of kerosene did not bond with the Osurf, but the carbon chain length of kerosene has a large influence on the coadsorption. Compared with the coadsorption of fatty acid-decane, the adsorption of butyric acid-tetradecane and octanoic acid-tetradecane on fluorapatite (001) surface have greater adsorption energies and overlapping region of DOS between O 2p and Ca 4d, indicating that there is a synergistic effect between fatty acid and tetradecane. Meanwhile, the collaborative effects exist between the molecules of fatty acids. The interpenetrating adsorption of fatty acid and kerosene on the fluorapatite surface could improve the adsorption strength and density. The flotation test further confirmed that the single kerosene could not collect fluorapatite, but it could be collected by the single fatty acid. Besides, the synergistic effect between fatty acid and kerosene could increase the flotation recovery of fluorapatite.
Źródło:
Physicochemical Problems of Mineral Processing; 2023, 59, 1; art. no. 161890
1643-1049
2084-4735
Pojawia się w:
Physicochemical Problems of Mineral Processing
Dostawca treści:
Biblioteka Nauki
Artykuł
Tytuł:
DFT and TOF-SIMS study of the interaction between hydrogen sulfide ion and malachite (–201) surface
Autorzy:
Mao, Yingbo
Wu, Dandan
Huang, Lingyun
Powiązania:
https://bibliotekanauki.pl/articles/1447053.pdf
Data publikacji:
2021
Wydawca:
Politechnika Wrocławska. Oficyna Wydawnicza Politechniki Wrocławskiej
Tematy:
malachite
hydrogen sulfide ions
sulfidation
DFT
TOF-SIMS
Opis:
In this paper, the mechanism of interaction between hydrogen sulfide ions and malachite was investigated using density functional theory (DFT) calculations and time of flight secondary ion mass spectrometry (TOF-SIMS). The DFT calculations showed that HS− adsorption on the malachite (−201) surface was stronger than that of S adsorption resulting from the higher number of electron transfers in the solution which accelerated the sulfidation reaction rate. Density of states (DOS) analysis showed that the near Fermi level was jointly contributed to by the Cu 3d, O 2p, O 2S, and S 3P orbits after adsorption of HS− on the malachite (–201)surface. It was found that the 2p orbital of O and the 3p orbital of S overlapped, indicating that S not only reacted with Cu, but also with O. The TOF-SIMS detected S− and CuS2− fragment ion peaks in the 0−150 m/z negative segment of mass spectra. TOF-SIMS also showed that copper sulfide films of certain thicknesses were formed, demonstrating the effectiveness of hydrogen sulfide sulfidation in flotation processes.
Źródło:
Physicochemical Problems of Mineral Processing; 2021, 57, 5; 71-79
1643-1049
2084-4735
Pojawia się w:
Physicochemical Problems of Mineral Processing
Dostawca treści:
Biblioteka Nauki
Artykuł
Tytuł:
New insights into pyrite-hydrogen peroxide interactions during froth flotation: experimental and DFT study
Autorzy:
Cao, Qinbo
Yan, Wenchao
Wen, Shuming
Liu, Dianwen
Li, Yanjun
Powiązania:
https://bibliotekanauki.pl/articles/2200334.pdf
Data publikacji:
2023
Wydawca:
Politechnika Wrocławska. Oficyna Wydawnicza Politechniki Wrocławskiej
Tematy:
hydrogen peroxide
oxidization
pyrite flotation
adsorption models
DFT
Opis:
Hydrogen peroxide (H2O2) is an efficient depressant for pyrite (FeS2) flotation. However, the depressing mechanism of H2O2 is not fully understood. In this paper, the depressing capacity of H2O2 for pyrite was examined by flotation tests. Results revealed that pyrite flotation could be inhibited by H2O2 at pH 6.4. The pyrite powder in H2O2 solution enhanced the release of O2 from H2O2. However, the O2 concentration in the solution was less than that of H2O2; thus, H2O2 is the major oxidant in the solution. Moreover, density functional theory calculations were performed to study the interactions between H2O2 and hydrated pyrite (100) surface. The H2O2 molecule tended to react with the pyrite surface to generate one S=O bond and an H2O molecule. The possible binding models of O2 molecules on the pyrite (100) surface were also studied for comparison. The O2 dissociation on the pyrite surface was more favorable than the adsorption of O2 as a whole. In addition, the orbital interaction in the S=O bond raised from the reaction of H2O2/O2 with the pyrite surface was also investigated by the density states analysis. These results provide some insights into the oxidizing effect of H2O2 in pyrite flotation.
Źródło:
Physicochemical Problems of Mineral Processing; 2023, 59, 1; art. no. 157409
1643-1049
2084-4735
Pojawia się w:
Physicochemical Problems of Mineral Processing
Dostawca treści:
Biblioteka Nauki
Artykuł
Tytuł:
Structure-activity of chelating depressants for chalcopyrite/pyrite separation: DFT study and flotation experiment
Autorzy:
Li, Mingyang
Lian, De
Zhao, Fugang
Tong, Xiong
Wu, Chaoyang
Gao, Xiangpeng
Powiązania:
https://bibliotekanauki.pl/articles/2146867.pdf
Data publikacji:
2021
Wydawca:
Politechnika Wrocławska. Oficyna Wydawnicza Politechniki Wrocławskiej
Tematy:
chelating depressants
activity
pyrite
DFT calculations
frontier orbitals
Opis:
Three types of chelating depressants were studied for chalcopyrite/pyrite separation, including S-S, S-O, and O-O types, via density functional theory calculations and microflotation. The calculation results indicate that the depressant’s chelating atoms have large coefficient and great activity according to the molecular frontier orbital (HOMO and LUMO) and the orbital coefficients. For S-S type of depressant, S atom in both keto or enol forms won’t affect their HOMO and LUMO patterns and the orbital contributions. For S-O type, the presence of N atom in the ring structure of a molecular will increase the reactivity of O-Cu while weak S-Cu. For O-O type, the electron supply capacity of benzene ring is higher than strain chain, and atom N in strain chain increased their electron supply capacity. The microflotation results basically confirmed the prediction based on the calculation. The simulation results demonstrate that the interaction of a depressant with metals and minerals are affected obviously by the spatial structure and electronic structure of an atom in its molecular.
Źródło:
Physicochemical Problems of Mineral Processing; 2021, 57, 6; 102--112
1643-1049
2084-4735
Pojawia się w:
Physicochemical Problems of Mineral Processing
Dostawca treści:
Biblioteka Nauki
Artykuł
Tytuł:
Atomic scale study of silver sulfide leaching with cyanide and thiourea
Autorzy:
Bernaola-Flores, Roxana
Silva-Quiñones, Dhamelyz
Balbuena, Perla B.
Rodríguez-Reyes, Juan Carlos F.
Tarazona-Vasquez, Francisco
Powiązania:
https://bibliotekanauki.pl/articles/109763.pdf
Data publikacji:
2019
Wydawca:
Politechnika Wrocławska. Oficyna Wydawnicza Politechniki Wrocławskiej
Tematy:
leaching
cyanidation
thioureation
DFT
cluster models
Ag2S
Opis:
Understanding of atomic scale interactions of molecular species with mineral surfaces is needed to bring about mineral processing innovation. In this regard, Density Functional Theory (DFT) methods are well suited. In this work, the outcome of leaching synthetic acanthite –a surrogate for a silver-containing sulfide ore- with both cyanide ion and thiourea are studied with DFT considering solvent effects. The results are correlated to the experimental percentage of silver extracted with each of the leaching agents under similar conditions of molar concentration, temperature and percentage of solids. Our calculations show both leaching reactions to be exergonic and of the same order of magnitude in Gibbs energy of reaction than values determined from thermodynamic tables. Also, less favorable Gibbs reaction energies are obtained for cyanidation in absence of oxygen and thioureation in absence of Fe(II) highlighting the impact of oxidants on the exergonicity of the respective global leaching reactions. Finally, analyzing the percentage of silver extracted from acanthite and the absolute value of Gibbs energies of the respective reaction, we conclude that the more exergonic a leaching reaction, the higher percentage of silver is extracted from acanthite, provided that there is no kinetic control of each of the leaching reactions.
Źródło:
Physicochemical Problems of Mineral Processing; 2019, 55, 4; 969-980
1643-1049
2084-4735
Pojawia się w:
Physicochemical Problems of Mineral Processing
Dostawca treści:
Biblioteka Nauki
Artykuł
Tytuł:
Investigation on different behavior and mechanism of Ca(II) and Fe(III) adsorption on spodumene surface
Autorzy:
Yu, F.
Wang, Y.
Wang, J.
Xie, Z.
Powiązania:
https://bibliotekanauki.pl/articles/110230.pdf
Data publikacji:
2014
Wydawca:
Politechnika Wrocławska. Oficyna Wydawnicza Politechniki Wrocławskiej
Tematy:
spodumene surface
calcium ions
iron ions
adsorption mechanism
DFT calculation
Opis:
Behavior and mechanism of Ca2+ and Fe3+ adsorption on spodumene surface were investigated by micro flotation tests, zeta potential measurements, and density functional theory (DFT) calculation methods. The micro flotation tests showed that Ca2+ and Fe3+ activated the flotation of spodumene remarkably. However, the effect of Fe3+ was more significant than that of Ca2+. Additionally, Fe3+ significantly changed the zeta potential of spodumene while Ca2+ showed a little change. Meanwhile, the calculated adsorption energy of Fe3+ on spodumene surface was much greater than that of Ca2+ indicating that Fe3+ is more apt to be adsorbed on spodumene surface than Ca2+. The value of bond population in Ca-O illustrated that the bond of Ca-O consists of partial covalent proportion and some ionic component. On the contrary, the bond of Fe-O showed a relatively strong covalent property. The partial density of states (PDOS) of free Ca/Fe and the reacted O atom on spodumene (110) surface before and after the adsorption showed that Fe 3d orbital and O 2p orbital formed hybridization. The density of states (DOS) near the Fermi level of spodumene surface after adsorption with Fe3+ was much stronger than that with Ca2+.
Źródło:
Physicochemical Problems of Mineral Processing; 2014, 50, 2; 535-550
1643-1049
2084-4735
Pojawia się w:
Physicochemical Problems of Mineral Processing
Dostawca treści:
Biblioteka Nauki
Artykuł
Tytuł:
Galvanic contacting effect of pyrite on xanthate adsorption on galena surface: DFT simulation and cyclic voltammetric measurements
Autorzy:
Ke, B.
Chen, J.
Li, Y.
Chen, Y.
Powiązania:
https://bibliotekanauki.pl/articles/110904.pdf
Data publikacji:
2018
Wydawca:
Politechnika Wrocławska. Oficyna Wydawnicza Politechniki Wrocławskiej
Tematy:
adsorption
DFT
galvanic interaction
pyrite surface
galena surface
cyclic voltammetric measurements
Opis:
The effect of galvanic interaction between pyrite and galena on xanthate adsorbing on the galena surface has been investigated by means of density functional theory (DFT) and cyclic voltammetric measurements. The calculated results show that differences in the contact site and contact distance between galena and pyrite can affect the intensity of the galvanic interaction, and the relationship between the intensity of galvanic interaction and the adsorption ability of xanthate on galena surface has been studied in detail. In general, the galvanic interaction between pyrite and galena surface can enhance the adsorption of xanthate on the galena surface. The adsorption energies of xanthate on the galena surface decrease with the decrease of contact distance, and when the contact distance is lower than 4 Å, the adsorption energies decrease significantly at Pb-Pb, Pb-S and S-S sites. In particular, at the contact distance of 3 Å, a sharp decrease of adsorption energy is observed at the Pb-Pb contact site; in this case, the negative shift of the Pb-S bonding range and DOS non-locality at Pb-Pb contact site are significantly greater than that of the S-S or Pb-S contact sites. The cyclic voltammetric measurements reveal that the galvanic interaction between galena and pyrite improves the adsorption of xanthate on galena surface, which is in good agreement with the DFT results.
Źródło:
Physicochemical Problems of Mineral Processing; 2018, 54, 3; 826-836
1643-1049
2084-4735
Pojawia się w:
Physicochemical Problems of Mineral Processing
Dostawca treści:
Biblioteka Nauki
Artykuł
    Wyświetlanie 1-9 z 9

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