Microscopic density fluctuations and solvation in polymeric fluids

The information theory approach is used to study molecular-scale density fluctuations and solvation of hard-core molecules in a condensed polymeric system, supported by extensive computer simulations. In contrast to simple liquids, it is found that the bond connectivity in polymers leads to non-Gaussian density fluctuations in molecular volumes. We define renormalized polymers with a reduced number of monomers of increased effective size. This reduces correlations between monomers and simplifies the effective density fluctuations. Chemical potentials of hard-core solutes in polyethylene can then be calculated accurately using information theory.

@article{garde2000microscopic,
  title   = {Microscopic density fluctuations and solvation in polymeric fluids},
  author  = {Garde, Shekhar and Khare, Rajesh and Hummer, Gerhard},
  journal = {J. Chem. Phys.},
  volume  = {112},
  number  = {3},
  pages   = {1574},
  year    = {2000},
  doi     = {10.1063/1.480705}
}