| Summary: | 碩士 === 國立臺灣大學 === 高分子科學與工程學研究所 === 101 === We developed a coarse-grained force field for the Poly(p-biphenylene terephthalate)-O9 alternating copolymer which consist of biphenyl group and ester group in main-chain and lateral alkyl chain in side chain, respectively. We adopted
iterative Bozeman inversion method to develop a coarse-grained force field connecting with all-atom molecular dynamics. The force field contains intra- and inter-molecular interactions including bonds, angles, dihedral angles, and nonbonded terms. Through comparison of RDF, bond length distribution, angle distribution, and dihedral angle distribution are fitted between all-atom and coarse-grained molecular dynamics to comprehend the mapping results. The results indicated the disordered and locally
ordered packing are revealed in mapping of single chain and 4 chains, respectively. Otherwise, the dihedral angle parameter is the most important parameter to affect the
chain conformation and packing behavior. Besides, the incompatibility between main-chain and side-chain help the PBpT-O9 to pack into ordered morphology. Finally, the effective coarse-grained force field parameters are obtained to describe the realistic polymer chain.
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