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Chain overlap and entanglements in dilute polymer solutions: Brownian dynamics simulation
Author(s) -
Brostow Witold,
Drewniak Marta,
Medvedev Nikolai N.
Publication year - 1995
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.1995.040040410
Subject(s) - brownian dynamics , chain (unit) , brownian motion , polymer , statistical physics , polymer solution , langevin dynamics , flow (mathematics) , shear flow , langevin equation , drag , molecular dynamics , dynamics (music) , confined space , physics , thermodynamics , classical mechanics , chemistry , mechanics , quantum mechanics , organic chemistry , nuclear magnetic resonance , acoustics
We have analyzed chain conformations and the existence — or otherwise — of chain overlaps and entanglements in dilute polymer solutions (at concentrations c < C * , c * = critical concentration). The fundamental problem of existence of chain overlaps in dilute solutions is also related to the drag reduction phenomenon (DR). Some experimental results pertinent to DR are explained in terms of entanglements even for solutions at concentrations defined in ppm. We report results of Brownian dynamics simulations of polymer solutions in which the equations of motion of the chains are solved by using the Langevin equation. Chains move according to actions of a systematic frictional force and a randomly fluctuating force w ( t ), where t is time. In addition, a shear flow field can be introduced into the model. To evaluate the structure of polymer chains in solution we have devised a measure of interchain contacts and two different measures of entanglements. The results for c = 0.3 c * demonstrate that both chain entanglements and overlaps take place even in dilute solution. They also confirm predictions from an earlier combinatorial model.