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Collapse of diblock copolymer in poor solvent. Molecular dynamics study
Author(s) -
Neelov Igor,
Niemela Satu,
Sundholm Franciska,
Skrifvars Mikael
Publication year - 1999
Publication title -
macromolecular symposia
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.257
H-Index - 76
eISSN - 1521-3900
pISSN - 1022-1360
DOI - 10.1002/masy.19991460136
Subject(s) - copolymer , dihedral angle , ethylene glycol , molecular dynamics , materials science , polymer , polymer chemistry , monomer , molecule , solvent , polyester , side chain , peg ratio , chemical physics , chemistry , computational chemistry , composite material , organic chemistry , hydrogen bond , finance , economics
The modification of unsaturated polyesters (UPE) by poly (ethylene glycol) (PEG) end groups [1] and the computer simulation of the collapse of a single molecule of a diblock copolymer AB consisting of PEG (A) and UPE (B) blocks [2] were reported recently by us. In the present paper the static and dynamic characteristics of the final collapsed structure were investigated by a molecular dynamics simulation. The structure and the local dynamic of collapsed homopolymers (AA and BB) were studied also. The initial conformations in all cases were taken near completely extended ones. The final structures of the diblocks are similar to the structure of a core (UPE) and shell (PEG) model. The differences in torsion angle distributions between diblock and homopolymer are maximal for the CCOC dihedral angles (both in UPE and PEG blocks). The orientational order of the COC vectors (‘chords’ along backbone of polymer chain) inside both blocks is larger in the diblock than in the homopolymer. Local orientational mobility of the COC vector and the translational mobility of the monomers is larger in the diblock than in the homopolymers for both blocks.