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Grafted polymer layers under variable solvent conditions: A Monte Carlo simulation
Author(s) -
Lai PikYin,
Binder Kurt
Publication year - 1993
Publication title -
makromolekulare chemie. macromolecular symposia
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.257
H-Index - 76
eISSN - 1521-3900
pISSN - 0258-0322
DOI - 10.1002/masy.19930650121
Subject(s) - monte carlo method , scaling , statistical physics , mean squared displacement , point (geometry) , polymer , theta solvent , displacement (psychology) , materials science , brush , relaxation (psychology) , molecular dynamics , solvent , physics , chemistry , solvent effects , computational chemistry , mathematics , geometry , composite material , statistics , psychology , organic chemistry , psychotherapist , social psychology
Polymer chains anchored with one end at a hard wall under variable solvent conditions are investigated by Monte Carlo simulations using the bond‐ fluctuation model. Detail information on the structural properties are obtained above, at, and below the Θ‐point and discussed in terms of the appropriate theories. In particular, the scaling of the brush thickness is formulated and verified by the simulation data. For the dynamics at the Θ‐point, both the relaxation time of the chain configuration and the mean‐square time displacement are studied. At temperatures distinctly below the Θ‐point, we find that the layer develops considerable lateral inhomogeneity in its density, which has not been predicted by previous theories.