ISSN:
0887-6266
Keywords:
poly(ethylene terephthalate)
;
crystal modulus
;
mechanical properties
;
force-field parametrization
;
Chemistry
;
Polymer and Materials Science
Source:
Wiley InterScience Backfile Collection 1832-2000
Topics:
Chemistry and Pharmacology
,
Physics
Notes:
A force-field suitable for the calculation of the mechanical properties of poly(ethylene terephthalate) and their relation with the molecular structure of the polymer has been developed. The force-field parameters were derived from quantum mechanical AM1 calculations and tested against thermodynamic and vibrational spectroscopy data available for a set of closely related small molecules. The crystal moduli of the two solid phases known for poly(ethylene terephthalate) were estimated by means of this new force-field considering both the isolated chain and the chain within the unit cell. Results were qualitatively consistent with reported x-ray data showing that the triclinic crystal form is stiffer than the mesomorphic phase provided that sample heterogeneities were taken into account. Although overestimated moduli resulted for both cases, divergences with experimental values were found to be slighter than those obtained by other theoretical methods. © 1996 John Wiley & Sons, Inc.
Additional Material:
4 Ill.
Type of Medium:
Electronic Resource
