Quantum Chemistry Study On The Adsorption Of Sodium Oleate On The Surface Of Rhodochrosite And Its Associated Carbonate Minerals

Because the crystal structure and surface properties of rhodochrosite and calcium magnesium carbonate minerals are very similar,the flotation system components are complex and diverse,and the surface of rhodochrosite and its associated minerals are similar,which makes it difficult to effectively flotate rhodochrosite and associated carbonate minerals.Separate.Therefore,this article uses quantum chemistry methods to study the crystal structure and surface properties of rhodochrosite and its associated minerals such as magnesite and calcite,re Vealing the convergence of surface properties of rhodochrosite and its associated minerals in a multi-component complex flotation system To carry out the differential regulation of the surface properties of rhodochrosite and associated minerals under the sodium oleate system,and provide theoretical guidance for the effective flotation separation of rhodochrosite and associated minerals.The main research contents and results are as follows:The Castep module in MS is used to select the exchange correlation function GGA-RPBE and when the cutoff energy is 300e V,the first principles of density functional theory are used to analyze the crystal structure,energy band structure,density of states,and distribution of the three minerals of rhodochrosite,magnesite,and calcite.Research and comparative analysis on the number of residents.Studies have shown that the three minerals belong to the trigonal crystal system and have similar crystal structures.Rhodochrosite is a semiconducting mineral,while calcite and magnesite are insulator minerals.In the crystal structure of rhodochrosite,the Mn-O bond population is the smallest,the bond length is longer,and it has strong ionicity and is easy to break;while the Ca-O bond and Mg-O bond of calcite and magnesite are more ionic,Easy to break.The surface energy calculations of the three minerals show that the surface energy of the(110)face of rhodochrosite,he(104)face of calcite,and the(104)face of magnesite are the lowest and easy to dissociate,and the surface fracture bonds of the three minerals are Mn-O bond,Mg-O and Ca-O bond,Mn²⁺,Mg²⁺and Ca²⁺on the surface after cleavage are adsorption sites.The Castep module in MS is used to study the adsorption between the surface of three carbonate minerals and water molecules.Through the analysis of adsorption energy,density of state and bond population,it is known that water molecules have adsorption capacity on the three minerals,indicating that the three minerals are all hydrophilic minerals,but the adsorption sites of water molecules are different.The O atoms on the surface points and the O atoms in the water molecules have O-O covalent bonding,which becomes the most stable adsorption configuration.On the magnesite and calcite,the adsorption is mainly at the bridge position.The calcite surface bridges The O atoms and Ca atoms in the upper position and the O atoms in the water molecules form O-O bonds and O-Ca bonds,the adsorption energy is the smallest,and the configuration is the most stable;the top O atoms on the magnesite surface and the O atoms in the water molecules form an O-O bond Valence bond,the smallest adsorption energy,and the most stable configuration.Through experiments and simulation calculations,the effects of the ine Vitable ions Mn²⁺,Ca²⁺and Mg²⁺on the surface of three minerals are studied.Mn2+forms unstable O-Mn bonds on the surface of the three minerals,so it has almost no effect;while Ca²⁺and Mg²⁺form stable O-Ca and O-Mg bonds with the O atoms on the surface of the three minerals.The surface of magnesia and calcite minerals are the same.The adsorption of oleic acid anions on the surface of three minerals and the influence of ine Vitable ions on the adsorption of minerals are studied.In the absence of unavoidable ion interference,oleic acid anions can be better adsorbed on the surface of the three minerals.When unavoidable ions are added,Ca²⁺,Mg²⁺and oleic acid anions form stable O-Ca bonds and O-Mg bonds,while Mn ions have no obvious bonding effect.Density of states analysis shows that Ca²⁺,Mg²⁺and O2p orbitals of oleic acid anion overlap and hybridize to bond,but Mn ion does not.Therefore,Ca²⁺and Mg²⁺have obvious effects,while Mn²⁺has almost no inhibitory effect.The calculation results show that the interaction of the three unavoidable ions is sequential,so the three minerals can be separated two by one after adding a suitable inhibitor.