Monte Carlo simulation of polymer brushes in narrow pores

Citation
D. Viduna et al., Monte Carlo simulation of polymer brushes in narrow pores, J CHEM PHYS, 115(15), 2001, pp. 7309-7318
Citations number
105
Categorie Soggetti
Physical Chemistry/Chemical Physics
Journal title
JOURNAL OF CHEMICAL PHYSICS
ISSN journal
00219606 → ACNP
Volume
115
Issue
15
Year of publication
2001
Pages
7309 - 7318
Database
ISI
SICI code
0021-9606(20011015)115:15<7309:MCSOPB>2.0.ZU;2-H
Abstract
We present the model of a cylindrical pore with chains tethered by one end to its inner surface. The conformational and "quasistatic" (under low and m edium shear rates) hydrodynamic properties of the system are studied. Since it was shown by other researchers that the density profile of the polymer layer is only slightly affected by flow in the region of low and medium she ar rates, we do not take flow into account when calculating chain conformat ions. The conformational properties of the concave layer are very similar t o those of the flat one. They are characterized by the layer thickness h. T he hydrodynamic properties are characterized by the hydrodynamic thickness L-h. We show that L-h depends strongly on the chain surface density sigma u nder conditions of the "mushroom" regime in contrast to h. Finally, we pred ict that the net permeability of the cylinder could decrease with the incre asing temperature. It enables us, principally, to control the pore permeabi lity with temperature. (C) 2001 American Institute of Physics.