| Summary: | 碩士 === 國立中正大學 === 化學工程所 === 95 === At two different length scales, we introduce the methods of molecular dynamics simulation and establish new potential functions for coarse-grained simulations. When adding secondary amines, such as azetidine, pyrrolidine and piperidine, in the solution of polyaniline (PANI)/N-methyl-2-pyrrolidnone (NMP), the motion and structure of PANI are systematically investigated using the proposed simulations. From the literature, the chains of PANI, which bears hydrogen bonds, tend to aggregate in NMP. When adding secondary amines in the solution of PANI/NMP, the coils of PANI aggregates swell and become looser according to the calculated radii of gyration. This property indicates that PANI may better disperse in NMP by adding secondary amines.
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