Molecular Dynamics Simulation Of Chalcopyrite Nano Collector

The structure of minerals directly affects the flotation characteristics of minerals,so in order to better understand the characteristics of minerals,this paper makes a deep research on the chalcopyrite crystal configuration.Analysis of the band structure by using Material Studio software,chalcopyrite,density of States,Mulliken population,and the related properties of frontier orbital,relationship between them and the chalcopyrite flotation characteristics.Based on the configuration of atoms and lack of energy generated in the process of mineral surface shear calculation,to determine the optimal {001} surface as the main role of dissociation chalcopyrite surface.The density of states near the Fermi level of chalcopyrite is mainly provided by S3 p and Fe3 d,showed that for chalcopyrite,mineral surface oxidation occurs on the surface of Fe atoms in the water molecules and the first reaction to Fe(OH)3,sulfur generated sulfur,attached on the surface of minerals,cut off the surface contact with water,enhance the hydrophobicity,which is why the chalcopyrite surface hydrophobicity.Due to the electron reaction process of Fe has been provided with water,so in chalcopyrite and collector was mainly composed of Cu and the role in the process of catching the core role of collector atoms in molecules to form mutual adsorption.Select MBT,MBI and VI groups as functional monomer for the synthesis of nanoparticles,collector collector based on St,using the molecular structure rendering Visualizer Material module in Studio,according to the actual reaction principle agent synthesis process,construct the 20~30 representative molecular structure by Material Studio software Visualizer module and Build Polymers module.On the construction of the reagent molecular structure optimization through the Dmol3 module,through the analysis found no virtual phonon frequency Stable structure.The use of molecular simulation theory,the calculation of the surface of chalcopyrite and VI respectively using Forcite module,MBI and MBT,Nano-VI,Nano-MBI and Nano-MBT six kinds of agents were adsorbed on the vacuum environment and water environment,can be found either in vacuum environment or the water environment,the strong effect of nano drug agents in general medicine,bothNano-MBT>Nano-MBI>Nano-VI>MBT>MBI>VI,so nano medicine has better floatability of chalcopyrite,pure mineral chalcopyrite experiment proved this point.