Steven Stellman - Thermodynamic properties of poly(trans-1,4-butadiene) crystals. Relationship to molecular structure

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      Stellman, J. M., Woodward, A. E., Stellman, S. D. 6 (3)   330-336-

      Abstract: Heat capacity measurements of melt   crystallized poly( trans-1,4-butadiene) (PTBD) were carried out   in the 50-130" region and the entropy change from 73" to the   melting point, 139", was calculated. A value of the entropy   change obtained using the rotational isomeric state approximation   is found to underestimate the experimental entropy change.   Theoretical energy calculations were carried out using empirical   potential energy functions for a single PTBD chain, a unit cell   and a lattice of cells. Minimization of the lattice energy with   respect to two of the monoclinic cell constants for the   low-temperature crystal form gave results in good agreement with   X-ray diffraction data. The energy of transition from the   low-temperature form was calculated and a theoretical heat   capacity curve was obtained.

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