Equilibrium dynamics of an associating polymer melt in narrow slits by computer simulation.
Molecular dynamics simulations have been used to study the dynamics of a coarse-grained model of a melt of polymer chains with associating terminal groups, confined in a narrow slit by two layers of Lennard-Jones sites. Simulations were carried out as a function of wall separation and attracting strength. We found that confinement has an important effect on the overall dynamics of the system. Strongly attracting walls can significantly modify the dynamics of the melt, giving an aggregation structure with extremely long relaxation times. A noticeable degree of anisotropy was found for the dynamics of both the individual chains and the aggregates formed by the associating terminal groups.
Malvaldi
Marco
M
Dipartimento di Chimica e Chimica Industriale, Università degli Studi di Pisa, via Risorgimento 35, 56126 Pisa, Italy.
Bruzzone
Samantha
S
Raos
Guido
G
Allegra
Giuseppe
G