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Phase transformation of poly(trimethylene terephthalate) in crystalline state: An atomistic modeling approach

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Abstract

The phase transformation of poly(trimethylene terephthalate) in crystalline state was simulated by atomistic modeling using molecular mechanics technique. The crystalline structure of PTT was successfully prepared using the well-defined unit cell structure of PTT and was satisfactorily verified by comparing that with the structure obtained from the x-ray diffraction experiments. The basic elastic properties were predicted in this study, showing that the crystalline structure of PTT is very pliable to the deformation at small strain. When the crystalline structure of PTT was stepwise deformed up to 50% of strain in chain direction under uniaxial extension condition, the change in dihedral angle of trimethylene unit fromgg tott conformation was accompanied with a large increase of stress, indicating that the phase transformation of PTT in crystalline state is difficult to occur.

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  1. School of materials Science and Engineering, Seoul National University, 151-742, Seoul, Korea

    Seung Soon Jang & Won Ho Jo

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  1. Seung Soon Jang
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  2. Won Ho Jo
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Correspondence to Won Ho Jo.

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Jang, S.S., Jo, W.H. Phase transformation of poly(trimethylene terephthalate) in crystalline state: An atomistic modeling approach. Fibers Polym 1, 18–24 (2000). https://doi.org/10.1007/BF02874872

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  • DOI: https://doi.org/10.1007/BF02874872

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