Density-functional theory of the crystallization of hard polymeric chains

Citation
N. Sushko et al., Density-functional theory of the crystallization of hard polymeric chains, J CHEM PHYS, 115(16), 2001, pp. 7744-7752
Citations number
36
Categorie Soggetti
Physical Chemistry/Chemical Physics
Journal title
JOURNAL OF CHEMICAL PHYSICS
ISSN journal
00219606 → ACNP
Volume
115
Issue
16
Year of publication
2001
Pages
7744 - 7752
Database
ISI
SICI code
0021-9606(20011022)115:16<7744:DTOTCO>2.0.ZU;2-Z
Abstract
We study how connectivity influences the crystallization of fully flexible model polymers by applying a recently advanced amalgamation of the Green-fu nction description of polymers, and the density-functional theory of simple liquids. Our calculations show that the model polymers only crystallize if the effective Kuhn length of the chains is sufficiently large compared wit h the range of the hard-core interaction between the segments. Also shown i s the importance of bond-length fluctuations for the stability of the cryst al phase. (C) 2001 American Institute of Physics.