Linking atomistic and mesoscale simulations of water-soluble polymers.

  title={Linking atomistic and mesoscale simulations of water-soluble polymers.},
  author={Massimo G. Noro and Prem K. C. Paul and Patrick B. Warren},
  journal={Journal of the American Chemical Society},
  volume={125 24},
A link between molecular and mesoscopic simulations for water-soluble polymers is made using the potential of mean force (PMF) method. Mesoscale parameters are adjusted to match selected thermodynamic quantities such as the monomer second virial coefficient or the limiting slope of the monomer adsorption isotherm, which are computed directly from atomistic PMFs. The method is illustrated by computing the bulk and surface interaction parameters (chi parameters in self-consistent field theory… CONTINUE READING

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