Premium
Shielding Effects in Polymer‐Polymer Reactions, 1
Author(s) -
Fröhlich Markus G.,
Vana Philipp,
Zifferer Gerhard
Publication year - 2007
Publication title -
macromolecular theory and simulations
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.37
H-Index - 56
eISSN - 1521-3919
pISSN - 1022-1344
DOI - 10.1002/mats.200700026
Subject(s) - electromagnetic shielding , monte carlo method , exponent , shielding effect , chain (unit) , polymer , star (game theory) , materials science , polymerization , raft , power law , chain transfer , polymer chemistry , physics , molecular physics , chemistry , mechanics , statistical physics , composite material , radical polymerization , mathematics , astrophysics , quantum mechanics , statistics , linguistics , philosophy
Shielding effects of the surrounding arms and chains on the reactive centers taking part in RAFT four‐arm star polymerization following the Z‐group approach are calculated by means of exact enumeration of star/chain samples prepared by Monte Carlo techniques. The shielding effect, which can be relieved when using expanded core moieties, increases with increasing chain (arm) lengths. This leads to a reduction of the contact probability according to a power law with an exponent of −0.4 to −0.45. Additionally, characteristic chain properties and shape parameters are calculated as a function of the distance between the center of the star and the end of the linear chain in order to gain deeper insight into the mechanism of contact formation preceding the actual reaction.