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Variations in molecular compactness and chain entanglement during the compression of grafted polymers
Author(s) -
Edvinsson Tomas,
Elvingson Christer,
Arteca Gustavo A.
Publication year - 2000
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 - 10.1002/1521-3919(20000801)9:7<398::aid-mats398>3.0.co;2-c
Subject(s) - polymer , monomer , quantum entanglement , chain (unit) , compression (physics) , work (physics) , molecular dynamics , materials science , chemical physics , polymer chemistry , chemistry , thermodynamics , computational chemistry , composite material , physics , quantum mechanics , astronomy , quantum
Characterizing the effect of geometrical confinement on mean polymer shape is an important step towards understanding and controlling molecular behaviour at interfaces. In this work, we study the configurational transitions and molecular shape changes that take place when a grafted polymer (or “mushroom”) is compressed by a hard plane. The polymer is modelled as a single, permanently‐grafted chain with a Lennard‐Jones interaction between monomer beads. For this model, we have monitored molecular size, asphericity, and chain entanglements as a function of compression, from the regime of self‐avoiding walks to the regime of collapsed polymers. With these tools, we show that strong confinement can produce chain compactization and disentanglement even in the presence of a mild attractive interaction. Our results provide limit values to the degree of compression and monomer attraction that is necessary to deform strongly collapsed polymer mushrooms.