Title :
A self-consistent theory of polymer solvation
Author :
Livadaru, Lucian ; Kovalenko, Andriy
Author_Institution :
Nat. Inst. for Nanotechnology, Nat. Res. Council of Canada, Edmonton, Alta., Canada
Abstract :
We propose a self-consistent molecular theory of conformational properties of flexible polymers in melts and solutions. The method employs the Polymer Reference Interaction Site Model for the intermolecular correlations and the Green functions technique for the intramolecular correlations. We demonstrate this method on n-alkane molecules in different environments: water, hexane, and in melt, corresponding to poor good, and θ-condition, respectively.
Keywords :
SCF calculations; polymer melts; polymer solutions; solvation; Green functions technique; conformational properties; flexible polymer solvation; hexane; intermolecular correlations; n-alkane molecules; polymer reference interaction site model; self-consistent theory; water; Bonding; Computer simulation; Councils; Equations; Fourier transforms; Green function; Liquids; Nanotechnology; Polymers; Solvents;
Conference_Titel :
MEMS, NANO and Smart Systems, 2005. Proceedings. 2005 International Conference on
Print_ISBN :
0-7695-2398-6
DOI :
10.1109/ICMENS.2005.18