Bulletin of the American Physical Society
APS March Meeting 2011
Volume 56, Number 1
Monday–Friday, March 21–25, 2011; Dallas, Texas
Abstract: C1.00082 : Conformation of a Lennard-Jones Chain in Explicit Solvent: A Solvation Potential Approach
Author:
The conformation of a polymer chain in solution is intrinsically
coupled to the chain's local solvent environment. In much of the
theoretical work on polymers in solution the effects of solvent
are treated implicitly and explicit chain-solvent coupling is
ignored. Although a formally exact treatment of chain-solvent
coupling can be constructed, the required many-body solvation
potential is not practical to compute. Following on our work
with hard-sphere and square-well chain-in-solvent systems [1]
here we show that for Lennard-Jones (LJ) systems this many-body
solvation potential can be made tractable via an ``exact''
decomposition into a set of two-site potentials. We use these
exact short chain results, combined with the pure solvent
potential of mean force, to construct approximate two-site
solvation potentials for long LJ-chains. Monte Carlo simulations
for full chain-in-solvent systems verify the accuracy of our
solvation potential mapping across the full LJ-solvent phase
diagram.\\[4pt]
[1] J. Chem. Phys. 127, 184901 (2007); J. Polym. Sci.,
Part B: Polym. Phys. 45, 3319 (2007).
To cite this abstract, use the following reference: http://meetings.aps.org/link/BAPS.2011.MAR.C1.82
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