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SUMMARY:Influence of topology in coarse-graining of polymer solutions - Na
 rros\, A (Universitt Wien\, Austria)
DTSTART:20120904T150000Z
DTEND:20120904T152000Z
UID:TALK39514@talks.cam.ac.uk
CONTACT:Mustapha Amrani
DESCRIPTION:We employ computer simulations and integral equation theory te
 chniques to perform coarse-graining of self-avoiding ring polymers with di
 fferent knotedness and to derive effective interaction potentials [1] betw
 een the centers of mass (CM) of these macromolecular entities. Different m
 icroscopic models for the monomer-monomer interactions and bonding are emp
 loyed\, bringing about an insensitivity of the effective interactions on t
 he microscopic details and a convergence to a universal form for sufficien
 tly long molecules. The pair effective interactions are shown to be accura
 te up to within the semidilute regime with additional\, many-body forces b
 ecoming increasingly important as the polymer concentration grows. The dra
 matic effects of topological constraints in the form of interaction potent
 ials (see figure) are going to be brought forward and critically discussed
  [2]. \n\nWe will also show the big impact of topology on the size scaling
  of a polymer chain in good/poor solvent conditions. This is accomplished 
 calculating the theta temperature for specific topologies and sizes\, of a
  single chain with two complementary methods: scaling law for radius of gy
 ration [3\,4] and second virial coefficient calculation [5]. In addition\,
  we investigate the dependence of shape parameters with topology in good/p
 oor solvent conditions.\n\n[1] C. N. Likos\, Physics Reports 348(4-5): 267
  (2001)\n\n[2] A. Narros\, A. J. Moreno\, and C. N. Likos\, Soft Matter 9(
 11):2435 (2010)\n\n[3] M. O. Steinhauser\, J. Chem. Phys. 122:094901 (2005
 )\n\n[3] S. S. Jang\, Tahir agin and W. A. Goddard\, J. Chem. Phys. 119:18
 43 (2005)\n\n[5] V. Krakoviak\, J. P. Hansen and A. A. Louis\, Phys. Rev. 
 E 67:041801 (2003)\n
LOCATION:Seminar Room 1\, Newton Institute
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