Js. Yang et Wh. Jo, Analysis of the elastic deformation of semicrystalline poly(trimethylene terephthalate) by the atomistic-continuum model, J CHEM PHYS, 114(18), 2001, pp. 8159-8164
The atomistic-continuum model was validated for a heterogeneous material, a
nd elastic constant of semicrystalline poly(trimethylene terephthalate) (PT
T) was calculated by the model. Perfect agreement between simulated strain
energy and its theoretical value was observed for a two-phase series model
for composites, as the energy minimization proceeded, indicating that the m
odel properly describes heterogeneous materials. The system for semicrystal
line PTT consisted of a matrix (amorphous phase), described as a continuum,
and a spherical inclusion (crystalline phase), represented in atomistic de
tail. The degree of crystallinity of semicrystalline PTT could be controlle
d by varying the volume fraction of an inclusion. The Young's moduli in all
directions of semicrystalline PTT increase with increasing the degree of c
rystallinity, as expected. (C) 2001 American Institute of Physics.