| Based on the principle of molecular dynamics simulations and related applications as well as the simulation of real environment by using the computer, this paper proposes of using a molecular optimization software in order to integrate final optimization version for parts of molecular fragments divided previously and TOP files on web ATB.This paper also had a verification on salt tolerance by experiment in which the parts of molecular fragments are used on the research for surfactant’s motion trail and the influences of ion of the surfactant that structured of the interface.Adding the same concentration of Mg2+ 〠Ca2+ during the process of simulation, the density distribution and behavior of these three new kinds of two categories beanie zwitterionic surfactant in the interface of oil-water system was investigated by observation and experimentation of its structure and salt tolerance.The results showed that the interface behavior influence by Ca2+ ion of betaine NONA-CH3 is more significant, the ranking for salt tolerance of NONA-CH3 of beanie zwitterionic surfactantis is Na+>Mg2+>Ca2+; Under the same external conditions, salt resistance of NONA-CH2CH3 shows more excellent result. The influences of Calcium ion of DPB-SA betaine behaviors on interface are more significant, and obviously be superior to Na+. Hydration of Na+ is obviously weaker than Ca2+ through distribution; the ranking for salt tolerance of DPB–SA is Na+ >Ca2+.In addition, an experiment operation is implemented to test one of the surfactants synthesis and have a determination of the interfacial tension performance. The consequences indicated that interfacial tension has already achieved to ultra-low orders of magnitude(10-3mN/m).This kind of surfactant shows great interface activities and for different kinds of ions, salt resistance of Na+ is optimal, Mg2+is second and Ca2+is the third. This conclusion is also consistent with computer simulation conclusion. |
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