Succinimide Ash Powder Mechanism Of Molecular Simulation Study

For the first time, molecular simulation techniques was used to explore the mechanism of succinimide dispersants to disperse soots. The method had been further studied and verified with experiments. The lowest binding energies and configurations of 30 succinimide dispersants on surfaces of water and graphite had been obtained with Monte Carlo Docking method. These information are helpfiul to reveal the adsorption mechanics of dispersants on polar and non-polar materials. The results indicated that the factors to influence the adsorption tightness of dispersants on water surface are polar functional groups?numbers~ distribution of positive charge and negative charge on solvent-accessible surface of molecules, and desolvation free energy for water. It was also found that the factors to influence the adsorption tightness of dispersants on graphite surface are chain length and branched chain number. We synthesized 9 succinimide dispersants and evaluated their dispersibility of dispersing soots (carbon black). The practicability and manipuility of this method had been verified by molecular simulation results. In this thesis, molecular simulation techniques was applied in succinimide dispersants research and development field, an auxiliary method for developing disperants was supplied.