Fragment Method In Molecular Design Of Flotation Reagent

Molecular design plays an important role in development of new flotation reagents. Group electronegativity calculation is a main method of molecular design. It is commonly used in calculating the hydrophilic-hydrophobic balance of reagents, particularly in designing chain length of flotation reagents for located minerals. But there is a limit to group electronegativity method. The method can only apply to those of [Ø]known straight-chain compounds ([Ø] is the hydrophobic energy of each -CH2- , determined by experiment). In this Paper, we propose another new calculation method: fragment method of flotation reagent. The method could be used as a supplement of group electronegativity method to design and calculate flotation reagents without any limitation. With the fragment method, we can calculate the hydrophilic-hydrophobic performance of any known or unknown reagents including those complicate structure compounds such as cyclic, branch, heterocyclic and so on by summing the appropriate structural elements (fragment). The principle, calculation stages and some results of designing new-type flotation reagents by fragment method are presented in this paper.