A coarse-grained effective segment description of polymer solutions is presented, based on soft, transferable effective interactions between bonded and nonbonded effective segments. The number of segments is chosen such that the segment density does not exceed their overlap threshold, allowing polymer concentrations to be explored deep into the semidilute regime. This quantitative effective segment description is shown to preserve known scaling laws of polymer solutions and provides accurate estimates of amplitudes, while leading to a orders-of-magnitude increase in the simulation efficiency and allowing analytic calculations of structural and thermodynamic properties.
REFERENCES
1.
P. G.
de Gennes
, Scaling Concepts in Polymer Physics
(Cornell University Press
, Ithaca
, 1979
).2.
P. J.
Flory
and W. R.
Krigbaum
, J. Chem. Phys.
18
, 1086
(1950
).3.
4.
J.
Dautenhahn
and C. K.
Hall
, Macromolecules
27
, 5399
(1994
).5.
P. G.
Bolhuis
, A. A.
Louis
, J. P.
Hansen
, and E. J.
Meyer
, J. Chem. Phys.
114
, 4296
(2001
).6.
A.
Pelissetto
and J. P.
Hansen
, J. Chem. Phys.
122
, 134904
(2005
).7.
A. A.
Louis
, J. Phys.: Condens. Matter
14
, 9187
(2002
).8.
9.
B. M.
Ladanyi
and D.
Chandler
, J. Chem. Phys.
62
, 4308
(1975
).10.
C. I.
Addison
, J. P.
Hansen
, V.
Krakoviack
, and A. A.
Louis
, Mol. Phys.
103
, 3045
(2005
).11.
C.
Pierleoni
, C. I.
Addison
, J. P.
Hansen
, and V.
Krakoviack
, Phys. Rev. Lett.
96
, 128302
(2006
).12.
K. S.
Shweizer
and J. G.
Curro
, Adv. Chem. Phys.
98
, 1
(1997
).13.
A. A.
Louis
, P. G.
Bolhuis
, and J. P.
Hansen
, Phys. Rev. E
62
, 7961
(2000
).14.
J.
des Cloizeaux
and G.
Jannink
, Polymers in Solution, Their Modelling and Structure
(Oxford University Press
, Oxford
, 1990
).15.
I.
Pagonabarraga
and M. E.
Cates
, Europhys. Lett.
55
, 348
(2001
).16.
S. F.
Edwards
, Proc. Phys. Soc. London
88
, 265
(1966
).17.
M.
Daoud
, J. P.
Cotton
, B.
Farnoux
, G.
Jannink
, G.
Sarma
, H.
Benoit
, C.
Duplessix
, C.
Picot
, and P. G.
de Gennes
, Macromolecules
8
, 804
(1975
).18.
M.
Mueller
, K.
Binder
, and L.
Schaefer
, Macromolecules
33
, 4568
(2000
).19.
J. P.
Hansen
and I. R.
Mc Donald
, Theory of Simple Liquids
, 3rd ed. (Academic
, Amsterdam
, 2006
).20.
I.
Coluzza
and J. P.
Hansen
(unpublished).© 2007 American Institute of Physics.
2007
American Institute of Physics
You do not currently have access to this content.