Theoretical study of the prohibited mechanism for ethylene/vinyl acetate co-polymers to the wax crystal growth.

摘要: To understand the effect of pour point depressants (PPD) on wax growth is important for designing PPD additives use with different oils high efficiency and good economics. In our current study, molecular mechanics, dynamics, quantum mechanics calculations were performed to investigate prohibited mechanism ethylene/vinyl acetate (EVA) paraffin deposition in oils. On surface, a single C18 molecule clusters preferably deposited surface (010) parallel conformation, which resulted formation large blocks crystal. MD simulation indicated that linear conformation EVA was more favorable be adsorbed onto carbon backbone polar fragments vinyl staying upside surface. Furthermore, four molecules can efficiently optimize inhibition solute over 10 × 8 size (010). According results, simplified rational model established estimate minimum dosage EVA-type fuels contents. certain degree, this has provided an effective route correlate microstructures properties polymer-involving systems, will shed light application theoretical studies industries.